Parallel deterministic transport sweeps of structured and unstructured meshes with overloaded mesh decompositions

DOE PAGES

Pautz, Shawn D.; Bailey, Teresa S.

2016-11-29

Here, the efficiency of discrete ordinates transport sweeps depends on the scheduling algorithm, the domain decomposition, the problem to be solved, and the computational platform. Sweep scheduling algorithms may be categorized by their approach to several issues. In this paper we examine the strategy of domain overloading for mesh partitioning as one of the components of such algorithms. In particular, we extend the domain overloading strategy, previously defined and analyzed for structured meshes, to the general case of unstructured meshes. We also present computational results for both the structured and unstructured domain overloading cases. We find that an appropriate amountmore » of domain overloading can greatly improve the efficiency of parallel sweeps for both structured and unstructured partitionings of the test problems examined on up to 10 5 processor cores.« less

Static seal for turbine engine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Salazar, Santiago; Gisch, Andrew

2014-04-01

A seal structure for a gas turbine engine, the seal structure including first and second components located adjacent to each other and forming a barrier between high and low pressure zones. A seal cavity is defined in the first and second components, the seal cavity extending to either side of an elongated gap extending generally in a first direction between the first and second components. A seal member is positioned within the seal cavity and spans across the elongated gap. The seal member includes first and second side edges extending into each of the components in a second direction transversemore » to the first direction, and opposing longitudinal edges extending between the side edges generally parallel to the first direction. The side edges include a groove formed therein for effecting a reduction of gas flow around the seal member at the side edges.« less

A Dual Super-Element Domain Decomposition Approach for Parallel Nonlinear Finite Element Analysis

NASA Astrophysics Data System (ADS)

Jokhio, G. A.; Izzuddin, B. A.

2015-05-01

This article presents a new domain decomposition method for nonlinear finite element analysis introducing the concept of dual partition super-elements. The method extends ideas from the displacement frame method and is ideally suited for parallel nonlinear static/dynamic analysis of structural systems. In the new method, domain decomposition is realized by replacing one or more subdomains in a "parent system," each with a placeholder super-element, where the subdomains are processed separately as "child partitions," each wrapped by a dual super-element along the partition boundary. The analysis of the overall system, including the satisfaction of equilibrium and compatibility at all partition boundaries, is realized through direct communication between all pairs of placeholder and dual super-elements. The proposed method has particular advantages for matrix solution methods based on the frontal scheme, and can be readily implemented for existing finite element analysis programs to achieve parallelization on distributed memory systems with minimal intervention, thus overcoming memory bottlenecks typically faced in the analysis of large-scale problems. Several examples are presented in this article which demonstrate the computational benefits of the proposed parallel domain decomposition approach and its applicability to the nonlinear structural analysis of realistic structural systems.

Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

NASA Astrophysics Data System (ADS)

Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

2018-05-01

Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

Issues in the digital implementation of control compensators. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Moroney, P.

1979-01-01

Techniques developed for the finite-precision implementation of digital filters were used, adapted, and extended for digital feedback compensators, with particular emphasis on steady state, linear-quadratic-Gaussian compensators. Topics covered include: (1) the linear-quadratic-Gaussian problem; (2) compensator structures; (3) architectural issues: serialism, parallelism, and pipelining; (4) finite wordlength effects: quantization noise, quantizing the coefficients, and limit cycles; and (5) the optimization of structures.

Extending substructure based iterative solvers to multiple load and repeated analyses

NASA Technical Reports Server (NTRS)

Farhat, Charbel

1993-01-01

Direct solvers currently dominate commercial finite element structural software, but do not scale well in the fine granularity regime targeted by emerging parallel processors. Substructure based iterative solvers--often called also domain decomposition algorithms--lend themselves better to parallel processing, but must overcome several obstacles before earning their place in general purpose structural analysis programs. One such obstacle is the solution of systems with many or repeated right hand sides. Such systems arise, for example, in multiple load static analyses and in implicit linear dynamics computations. Direct solvers are well-suited for these problems because after the system matrix has been factored, the multiple or repeated solutions can be obtained through relatively inexpensive forward and backward substitutions. On the other hand, iterative solvers in general are ill-suited for these problems because they often must restart from scratch for every different right hand side. In this paper, we present a methodology for extending the range of applications of domain decomposition methods to problems with multiple or repeated right hand sides. Basically, we formulate the overall problem as a series of minimization problems over K-orthogonal and supplementary subspaces, and tailor the preconditioned conjugate gradient algorithm to solve them efficiently. The resulting solution method is scalable, whereas direct factorization schemes and forward and backward substitution algorithms are not. We illustrate the proposed methodology with the solution of static and dynamic structural problems, and highlight its potential to outperform forward and backward substitutions on parallel computers. As an example, we show that for a linear structural dynamics problem with 11640 degrees of freedom, every time-step beyond time-step 15 is solved in a single iteration and consumes 1.0 second on a 32 processor iPSC-860 system; for the same problem and the same parallel processor, a pair of forward/backward substitutions at each step consumes 15.0 seconds.

Extending a CAD-Based Cartesian Mesh Generator for the Lattice Boltzmann Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cantrell, J Nathan; Inclan, Eric J; Joshi, Abhijit S

2012-01-01

This paper describes the development of a custom preprocessor for the PaRAllel Thermal Hydraulics simulations using Advanced Mesoscopic methods (PRATHAM) code based on an open-source mesh generator, CartGen [1]. PRATHAM is a three-dimensional (3D) lattice Boltzmann method (LBM) based parallel flow simulation software currently under development at the Oak Ridge National Laboratory. The LBM algorithm in PRATHAM requires a uniform, coordinate system-aligned, non-body-fitted structured mesh for its computational domain. CartGen [1], which is a GNU-licensed open source code, already comes with some of the above needed functionalities. However, it needs to be further extended to fully support the LBM specificmore » preprocessing requirements. Therefore, CartGen is being modified to (i) be compiler independent while converting a neutral-format STL (Stereolithography) CAD geometry to a uniform structured Cartesian mesh, (ii) provide a mechanism for PRATHAM to import the mesh and identify the fluid/solid domains, and (iii) provide a mechanism to visually identify and tag the domain boundaries on which to apply different boundary conditions.« less

Evolution method and ``differential hierarchy'' of colored knot polynomials

NASA Astrophysics Data System (ADS)

Mironov, A.; Morozov, A.; Morozov, And.

2013-10-01

We consider braids with repeating patterns inside arbitrary knots which provides a multi-parametric family of knots, depending on the "evolution" parameter, which controls the number of repetitions. The dependence of knot (super)polynomials on such evolution parameters is very easy to find. We apply this evolution method to study of the families of knots and links which include the cases with just two parallel and anti-parallel strands in the braid, like the ordinary twist and 2-strand torus knots/links and counter-oriented 2-strand links. When the answers were available before, they are immediately reproduced, and an essentially new example is added of the "double braid", which is a combination of parallel and anti-parallel 2-strand braids. This study helps us to reveal with the full clarity and partly investigate a mysterious hierarchical structure of the colored HOMFLY polynomials, at least, in (anti)symmetric representations, which extends the original observation for the figure-eight knot to many (presumably all) knots. We demonstrate that this structure is typically respected by the t-deformation to the superpolynomials.

Crystal structure of catena-poly[N,N,N′,N′-tetra­methyl­guanidinium [(chlorido­cadmate)-di-μ-chlorido

PubMed Central

Ndiaye, Mamadou; Samb, Abdoulaye; Diop, Libasse; Maris, Thierry

2016-01-01

In the structure of the title salt, {(C5H14N3)[CdCl3]}n, the CdII atom of the complex anion is five-coordinated by one terminal and four bridging Cl atoms. The corresponding coordination polyhedron is a distorted trigonal bipyramid, with Cd—Cl distances in the range 2.4829 (4)–2.6402 (4) Å. The bipyramids are condensed into a polyanionic zigzag chain extending parallel to [101]. The tetra­methyl­guanidinium cations are situated between the polyanionic chains and are linked to them through N—H⋯Cl hydrogen bonds, forming a layered network parallel to (010). PMID:26870572

Structural modeling of carbonaceous mesophase amphotropic mixtures under uniaxial extensional flow.

PubMed

Golmohammadi, Mojdeh; Rey, Alejandro D

2010-07-21

The extended Maier-Saupe model for binary mixtures of model carbonaceous mesophases (uniaxial discotic nematogens) under externally imposed flow, formulated in previous studies [M. Golmohammadi and A. D. Rey, Liquid Crystals 36, 75 (2009); M. Golmohammadi and A. D. Rey, Entropy 10, 183 (2008)], is used to characterize the effect of uniaxial extensional flow and concentration on phase behavior and structure of these mesogenic blends. The generic thermorheological phase diagram of the single-phase binary mixture, given in terms of temperature (T) and Deborah (De) number, shows the existence of four T-De transition lines that define regions that correspond to the following quadrupolar tensor order parameter structures: (i) oblate (perpendicular, parallel), (ii) prolate (perpendicular, parallel), (iii) scalene O(perpendicular, parallel), and (iv) scalene P(perpendicular, parallel), where the symbols (perpendicular, parallel) indicate alignment of the tensor order ellipsoid with respect to the extension axis. It is found that with increasing T the dominant component of the mixture exhibits weak deviations from the well-known pure species response to uniaxial extensional flow (uniaxial perpendicular nematic-->biaxial nematic-->uniaxial parallel paranematic). In contrast, the slaved component shows a strong deviation from the pure species response. This deviation is dictated by the asymmetric viscoelastic coupling effects emanating from the dominant component. Changes in conformation (oblate <==> prolate) and orientation (perpendicular <==> parallel) are effected through changes in pairs of eigenvalues of the quadrupolar tensor order parameter. The complexity of the structural sensitivity to temperature and extensional flow is a reflection of the dual lyotropic/thermotropic nature (amphotropic nature) of the mixture and their cooperation/competition. The analysis demonstrates that the simple structures (biaxial nematic and uniaxial paranematic) observed in pure discotic mesogens under uniaxial extensional flow are significantly enriched by the interaction of the lyotropic/thermotropic competition with the binary molecular architectures and with the quadrupolar nature of the flow.

Experimental verification of the role of electron pressure in fast magnetic reconnection with a guide field

DOE PAGES

Fox, W.; Sciortino, F.; v. Stechow, A.; ...

2017-03-21

We report detailed laboratory observations of the structure of a reconnection current sheet in a two-fluid plasma regime with a guide magnetic field. We observe and quantitatively analyze the quadrupolar electron pressure variation in the ion-diffusion region, as originally predicted by extended magnetohydrodynamics simulations. The projection of the electron pressure gradient parallel to the magnetic field contributes significantly to balancing the parallel electric field, and the resulting cross-field electron jets in the reconnection layer are diamagnetic in origin. Furthermore, these results demonstrate how parallel and perpendicular force balance are coupled in guide field reconnection and confirm basic theoretical models ofmore » the importance of electron pressure gradients for obtaining fast magnetic reconnection.« less

Slip-parallel seismic lineations on the Northern Hayward Fault, California

USGS Publications Warehouse

Waldhauser, F.; Ellsworth, W.L.; Cole, A.

1999-01-01

A high-resolution relative earthquake location procedure is used to image the fine-scale seismicity structure of the northern Hayward fault, California. The seismicity defines a narrow, near-vertical fault zone containing horizontal alignments of hypocenters extending along the fault zone. The lineations persist over the 15-year observation interval, implying the localization of conditions on the fault where brittle failure conditions are met. The horizontal orientation of the lineations parallels the slip direction of the fault, suggesting that they are the result of the smearing of frictionally weak material along the fault plane over thousands of years.

Dynamic Analysis and Control of Lightweight Manipulators with Flexible Parallel Link Mechanisms. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Lee, Jeh Won

1990-01-01

The objective is the theoretical analysis and the experimental verification of dynamics and control of a two link flexible manipulator with a flexible parallel link mechanism. Nonlinear equations of motion of the lightweight manipulator are derived by the Lagrangian method in symbolic form to better understand the structure of the dynamic model. The resulting equation of motion have a structure which is useful to reduce the number of terms calculated, to check correctness, or to extend the model to higher order. A manipulator with a flexible parallel link mechanism is a constrained dynamic system whose equations are sensitive to numerical integration error. This constrained system is solved using singular value decomposition of the constraint Jacobian matrix. Elastic motion is expressed by the assumed mode method. Mode shape functions of each link are chosen using the load interfaced component mode synthesis. The discrepancies between the analytical model and the experiment are explained using a simplified and a detailed finite element model.

Turbine airfoil with dual wall formed from inner and outer layers separated by a compliant structure

DOEpatents

Campbell,; Christian X. , Morrison; Jay, A [Oviedo, FL

2011-12-20

A turbine airfoil usable in a turbine engine with a cooling system and a compliant dual wall configuration configured to enable thermal expansion between inner and outer layers while eliminating stress formation is disclosed. The compliant dual wall configuration may be formed a dual wall formed from inner and outer layers separated by a compliant structure. The compliant structure may be configured such that the outer layer may thermally expand without limitation by the inner layer. The compliant structure may be formed from a plurality of pedestals positioned generally parallel with each other. The pedestals may include a first foot attached to a first end of the pedestal and extending in a first direction aligned with the outer layer, and may include a second foot attached to a second end of the pedestal and extending in a second direction aligned with the inner layer.

Partial structure of the phylloxin gene from the giant monkey frog, Phyllomedusa bicolor: parallel cloning of precursor cDNA and genomic DNA from lyophilized skin secretion.

PubMed

Chen, Tianbao; Gagliardo, Ron; Walker, Brian; Zhou, Mei; Shaw, Chris

2005-12-01

Phylloxin is a novel prototype antimicrobial peptide from the skin of Phyllomedusa bicolor. Here, we describe parallel identification and sequencing of phylloxin precursor transcript (mRNA) and partial gene structure (genomic DNA) from the same sample of lyophilized skin secretion using our recently-described cloning technique. The open-reading frame of the phylloxin precursor was identical in nucleotide sequence to that previously reported and alignment with the nucleotide sequence derived from genomic DNA indicated the presence of a 175 bp intron located in a near identical position to that found in the dermaseptins. The highly-conserved structural organization of skin secretion peptide genes in P. bicolor can thus be extended to include that encoding phylloxin (plx). These data further reinforce our assertion that application of the described methodology can provide robust genomic/transcriptomic/peptidomic data without the need for specimen sacrifice.

Coarse-grained component concurrency in Earth system modeling: parallelizing atmospheric radiative transfer in the GFDL AM3 model using the Flexible Modeling System coupling framework

NASA Astrophysics Data System (ADS)

Balaji, V.; Benson, Rusty; Wyman, Bruce; Held, Isaac

2016-10-01

Climate models represent a large variety of processes on a variety of timescales and space scales, a canonical example of multi-physics multi-scale modeling. Current hardware trends, such as Graphical Processing Units (GPUs) and Many Integrated Core (MIC) chips, are based on, at best, marginal increases in clock speed, coupled with vast increases in concurrency, particularly at the fine grain. Multi-physics codes face particular challenges in achieving fine-grained concurrency, as different physics and dynamics components have different computational profiles, and universal solutions are hard to come by. We propose here one approach for multi-physics codes. These codes are typically structured as components interacting via software frameworks. The component structure of a typical Earth system model consists of a hierarchical and recursive tree of components, each representing a different climate process or dynamical system. This recursive structure generally encompasses a modest level of concurrency at the highest level (e.g., atmosphere and ocean on different processor sets) with serial organization underneath. We propose to extend concurrency much further by running more and more lower- and higher-level components in parallel with each other. Each component can further be parallelized on the fine grain, potentially offering a major increase in the scalability of Earth system models. We present here first results from this approach, called coarse-grained component concurrency, or CCC. Within the Geophysical Fluid Dynamics Laboratory (GFDL) Flexible Modeling System (FMS), the atmospheric radiative transfer component has been configured to run in parallel with a composite component consisting of every other atmospheric component, including the atmospheric dynamics and all other atmospheric physics components. We will explore the algorithmic challenges involved in such an approach, and present results from such simulations. Plans to achieve even greater levels of coarse-grained concurrency by extending this approach within other components, such as the ocean, will be discussed.

Parallel algorithms for mapping pipelined and parallel computations

NASA Technical Reports Server (NTRS)

Nicol, David M.

1988-01-01

Many computational problems in image processing, signal processing, and scientific computing are naturally structured for either pipelined or parallel computation. When mapping such problems onto a parallel architecture it is often necessary to aggregate an obvious problem decomposition. Even in this context the general mapping problem is known to be computationally intractable, but recent advances have been made in identifying classes of problems and architectures for which optimal solutions can be found in polynomial time. Among these, the mapping of pipelined or parallel computations onto linear array, shared memory, and host-satellite systems figures prominently. This paper extends that work first by showing how to improve existing serial mapping algorithms. These improvements have significantly lower time and space complexities: in one case a published O(nm sup 3) time algorithm for mapping m modules onto n processors is reduced to an O(nm log m) time complexity, and its space requirements reduced from O(nm sup 2) to O(m). Run time complexity is further reduced with parallel mapping algorithms based on these improvements, which run on the architecture for which they create the mappings.

Are supernova remnants quasi-parallel or quasi-perpendicular accelerators

NASA Technical Reports Server (NTRS)

Spangler, S. R.; Leckband, J. A.; Cairns, I. H.

1989-01-01

Observations of shock waves in the solar system which show a pronounced difference in the plasma wave and particle environment depending on whether the shock is propagating along or perpendicular to the interplanetary magnetic field are discussed. Theories for particle acceleration developed for quasi-parallel and quasi-perpendicular shocks, when extended to the interstellar medium suggest that the relativistic electrons in radio supernova remnants are accelerated by either the Q parallel or Q perpendicular mechanisms. A model for the galactic magnetic field and published maps of supernova remnants were used to search for a dependence of structure on the angle Phi. Results show no tendency for the remnants as a whole to favor the relationship expected for either mechanism, although individual sources resemble model remnants of one or the other acceleration process.

Beyond the single-file fluid limit using transfer matrix method: Exact results for confined parallel hard squares

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gurin, Péter; Varga, Szabolcs

2015-06-14

We extend the transfer matrix method of one-dimensional hard core fluids placed between confining walls for that case where the particles can pass each other and at most two layers can form. We derive an eigenvalue equation for a quasi-one-dimensional system of hard squares confined between two parallel walls, where the pore width is between σ and 3σ (σ is the side length of the square). The exact equation of state and the nearest neighbor distribution functions show three different structures: a fluid phase with one layer, a fluid phase with two layers, and a solid-like structure where the fluidmore » layers are strongly correlated. The structural transition between differently ordered fluids develops continuously with increasing density, i.e., no thermodynamic phase transition occurs. The high density structure of the system consists of clusters with two layers which are broken with particles staying in the middle of the pore.« less

PIXIE3D: A Parallel, Implicit, eXtended MHD 3D Code

NASA Astrophysics Data System (ADS)

Chacon, Luis

2006-10-01

We report on the development of PIXIE3D, a 3D parallel, fully implicit Newton-Krylov extended MHD code in general curvilinear geometry. PIXIE3D employs a second-order, finite-volume-based spatial discretization that satisfies remarkable properties such as being conservative, solenoidal in the magnetic field to machine precision, non-dissipative, and linearly and nonlinearly stable in the absence of physical dissipation. PIXIE3D employs fully-implicit Newton-Krylov methods for the time advance. Currently, second-order implicit schemes such as Crank-Nicolson and BDF2 (2^nd order backward differentiation formula) are available. PIXIE3D is fully parallel (employs PETSc for parallelism), and exhibits excellent parallel scalability. A parallel, scalable, MG preconditioning strategy, based on physics-based preconditioning ideas, has been developed for resistive MHD, and is currently being extended to Hall MHD. In this poster, we will report on progress in the algorithmic formulation for extended MHD, as well as the the serial and parallel performance of PIXIE3D in a variety of problems and geometries. L. Chac'on, Comput. Phys. Comm., 163 (3), 143-171 (2004) L. Chac'on et al., J. Comput. Phys. 178 (1), 15- 36 (2002); J. Comput. Phys., 188 (2), 573-592 (2003) L. Chac'on, 32nd EPS Conf. Plasma Physics, Tarragona, Spain, 2005 L. Chac'on et al., 33rd EPS Conf. Plasma Physics, Rome, Italy, 2006

Parallel cascade selection molecular dynamics (PaCS-MD) to generate conformational transition pathway

NASA Astrophysics Data System (ADS)

Harada, Ryuhei; Kitao, Akio

2013-07-01

Parallel Cascade Selection Molecular Dynamics (PaCS-MD) is proposed as a molecular simulation method to generate conformational transition pathway under the condition that a set of "reactant" and "product" structures is known a priori. In PaCS-MD, the cycle of short multiple independent molecular dynamics simulations and selection of the structures close to the product structure for the next cycle are repeated until the simulated structures move sufficiently close to the product. Folding of 10-residue mini-protein chignolin from the extended to native structures and open-close conformational transition of T4 lysozyme were investigated by PaCS-MD. In both cases, tens of cycles of 100-ps MD were sufficient to reach the product structures, indicating the efficient generation of conformational transition pathway in PaCS-MD with a series of conventional MD without additional external biases. Using the snapshots along the pathway as the initial coordinates, free energy landscapes were calculated by the combination with multiple independent umbrella samplings to statistically elucidate the conformational transition pathways.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akatsu, T.; Bourdelle, K.K.; Richtarch, C.

Extended defects formed after hydrogen implantation into Si and Ge (100) substrates and subsequent thermal anneals were investigated by transmission electron microscopy. The majority of the extended defects formed in both materials were platelet-like structures lying on {l_brace}100{r_brace} and {l_brace}111{r_brace} planes. We found {l_brace}100{r_brace} platelets not only parallel but also perpendicular to the surface. In Ge wafers, high density of {l_brace}311{r_brace} defects and nanobubbles with the average size of 2 nm were observed. The difference between two materials can be attributed to the weaker strength of Ge-H bond.

Corrosion Prediction with Parallel Finite Element Modeling for Coupled Hygro-Chemo Transport into Concrete under Chloride-Rich Environment

PubMed Central

Na, Okpin; Cai, Xiao-Chuan; Xi, Yunping

2017-01-01

The prediction of the chloride-induced corrosion is very important because of the durable life of concrete structure. To simulate more realistic durability performance of concrete structures, complex scientific methods and more accurate material models are needed. In order to predict the robust results of corrosion initiation time and to describe the thin layer from concrete surface to reinforcement, a large number of fine meshes are also used. The purpose of this study is to suggest more realistic physical model regarding coupled hygro-chemo transport and to implement the model with parallel finite element algorithm. Furthermore, microclimate model with environmental humidity and seasonal temperature is adopted. As a result, the prediction model of chloride diffusion under unsaturated condition was developed with parallel algorithms and was applied to the existing bridge to validate the model with multi-boundary condition. As the number of processors increased, the computational time decreased until the number of processors became optimized. Then, the computational time increased because the communication time between the processors increased. The framework of present model can be extended to simulate the multi-species de-icing salts ingress into non-saturated concrete structures in future work. PMID:28772714

High-Resolution Aeromagnetic Survey over the Yucatan Peninsula - Implications for Chicxulub Impact, Secondary Craters and Regional Crustal Structures

NASA Astrophysics Data System (ADS)

Fucugauchi, J. U.; Lopez-Loera, H.; Rebolledo-Vieyra, M.

2011-12-01

We present the initial results of a low-altitude high-resolution aeromagnetic study over the Yucatan peninsula. Area surveyed extends from 86W to 91W and 18N to 21N, covering the peninsula and adjacent continental margin of Gulf of Mexico and Caribbean Sea. Aeromagnetic surveys are integrated into a regional map, and regional and residual anomalies are separated using spectral and least-squares methods. For the study, aeromagnetic field was reduced to the pole and several data filtering techniques were used, including first and second vertical derivatives, analytical signal, and upward and downward analytical continuations. The region is characterized by large amplitude broad elongated magnetic anomalies oriented north-south in the northern sector of the continental shelf, and northwest-southeast and northeast-southwest over the western and eastern sides of the peninsula, respectively. Major regional anomalies extend from the continental shelf into the peninsula, whereas other anomaly trends in the central northern sector, at northeast limit of Chicxulub crater, are restricted to the shelf. Largest anomaly on the east extends over the Holbox fracture zone. At its southern end, south of Chetumal a parallel trend extends over the Rio Hondo fault zone between Quintana Roo and Belize. On the western peninsula the anomaly is characterized by two parallel trends offset between Yucatan and Campeche. The central zone of Chicxulub is characterized by a semi-circular anomaly pattern, surrounded by long wavelength small amplitude anomalies extending to the east on the peninsula and shelf, isolated from the regional broad anomalies. To the south of Chicxulub anomaly, there is an elongated low with a central high extending southward from the terrace zone inside the crater rim. The elongated magnetic anomaly correlates with a broad gravity low, which is apparent south of the concentric zone of anomalies. To the north of Chicxulub anomaly, a magnetic high inside the crater is followed by a low outside, which extend to the north and northwest. The regional broad anomalies crossing the peninsula and shelf are interpreted as crustal structures on the Yucatan block related to pre- and rifting deformation, which include basement uplift. The southward elongated magnetic anomaly and gravity low may correspond to a pre-impact structure. From analysis of residual anomalies, we found no clear indication of secondary craters or multiple impacts.

Mineral exploration potential of ERTS-1 data

NASA Technical Reports Server (NTRS)

Brewer, W. A. (Principal Investigator); Erskine, M. C., Jr.; Prindle, R. O.

1972-01-01

The author has identified the following significant results. Preliminary analysis of a mosaic composing eight individual ERTS frames (1:1,000,000) extending well beyond the test site has revealed a number of tectonic structural trends that are controlled by regional lineations. So far most of the regional lineations fall into three general directions: east by northeast, northwest, and north-south. From preliminary examination, it appears that the older Precambrian basement predominates in the NE-bearing structural trends, whereas the predominate NW trend is most likely associated with the Texas Structural Zone, and the north-south trend being the Utah-Arizona belt and/or part of the southern Basin and Range Province. One major lineation, made up of many parallel lineations, is noticeable just north of Lake Pleasant which extends for approximately 100 miles in a northern direction out of the target area. This feature corresponds to a Precambrian schist formation shown on the USGS geologic map of Arizona.

Research on parallel algorithm for sequential pattern mining

NASA Astrophysics Data System (ADS)

Zhou, Lijuan; Qin, Bai; Wang, Yu; Hao, Zhongxiao

2008-03-01

Sequential pattern mining is the mining of frequent sequences related to time or other orders from the sequence database. Its initial motivation is to discover the laws of customer purchasing in a time section by finding the frequent sequences. In recent years, sequential pattern mining has become an important direction of data mining, and its application field has not been confined to the business database and has extended to new data sources such as Web and advanced science fields such as DNA analysis. The data of sequential pattern mining has characteristics as follows: mass data amount and distributed storage. Most existing sequential pattern mining algorithms haven't considered the above-mentioned characteristics synthetically. According to the traits mentioned above and combining the parallel theory, this paper puts forward a new distributed parallel algorithm SPP(Sequential Pattern Parallel). The algorithm abides by the principal of pattern reduction and utilizes the divide-and-conquer strategy for parallelization. The first parallel task is to construct frequent item sets applying frequent concept and search space partition theory and the second task is to structure frequent sequences using the depth-first search method at each processor. The algorithm only needs to access the database twice and doesn't generate the candidated sequences, which abates the access time and improves the mining efficiency. Based on the random data generation procedure and different information structure designed, this paper simulated the SPP algorithm in a concrete parallel environment and implemented the AprioriAll algorithm. The experiments demonstrate that compared with AprioriAll, the SPP algorithm had excellent speedup factor and efficiency.

Extending Automatic Parallelization to Optimize High-Level Abstractions for Multicore

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liao, C; Quinlan, D J; Willcock, J J

2008-12-12

Automatic introduction of OpenMP for sequential applications has attracted significant attention recently because of the proliferation of multicore processors and the simplicity of using OpenMP to express parallelism for shared-memory systems. However, most previous research has only focused on C and Fortran applications operating on primitive data types. C++ applications using high-level abstractions, such as STL containers and complex user-defined types, are largely ignored due to the lack of research compilers that are readily able to recognize high-level object-oriented abstractions and leverage their associated semantics. In this paper, we automatically parallelize C++ applications using ROSE, a multiple-language source-to-source compiler infrastructuremore » which preserves the high-level abstractions and gives us access to their semantics. Several representative parallelization candidate kernels are used to explore semantic-aware parallelization strategies for high-level abstractions, combined with extended compiler analyses. Those kernels include an array-base computation loop, a loop with task-level parallelism, and a domain-specific tree traversal. Our work extends the applicability of automatic parallelization to modern applications using high-level abstractions and exposes more opportunities to take advantage of multicore processors.« less

Integrated geophysical and geological study of the tectonic framework of the 38th parallel lineament in the vicinity of its intersection with the extension of the New Madrid fault zone. Annual progress report, fiscal year 1979

DOE Office of Scientific and Technical Information (OSTI.GOV)

Braile, L.W.; Hinze, W.J.; Sexton, J.L.

1979-09-01

An integrated gravity, magnetic, crustal seismic refraction, and basement geology study is being conducted of the northeastern extension of the New Madrid Fault Zone in the vicinity of the 38th Parallel Lineament. Gravity and magnetic anomaly maps prepared of this area plus regional seismicity suggest that the basement structural feature associated with the New Madrid seismicity extends northeasterly into southern Indiana to at least 39/sup 0/N latitude. Gravity and subsurface data indicate that the Rough Creek Fault Zone, a major element of the 38th Parallel Lineament, is the northern boundary of a complex graben which formed in late Precambrian-early Paleozoicmore » time and since has been reactivated. Surface wave studies indicate that the crustal thickness of the northern Mississippi Embayment is probably in the range of 50 to 55 km, and the structure of the crust obtained from these studies is highly suggestive of a failed rift. 40 figures, 3 tables.« less

New sample cell configuration for wide-frequency dielectric spectroscopy: DC to radio frequencies.

PubMed

Nakanishi, Masahiro; Sasaki, Yasutaka; Nozaki, Ryusuke

2010-12-01

A new configuration for the sample cell to be used in broadband dielectric spectroscopy is presented. A coaxial structure with a parallel plate capacitor (outward parallel plate cell: OPPC) has made it possible to extend the frequency range significantly in comparison with the frequency range of the conventional configuration. In the proposed configuration, stray inductance is significantly decreased; consequently, the upper bound of the frequency range is improved by two orders of magnitude from the upper limit of conventional parallel plate capacitor (1 MHz). Furthermore, the value of capacitance is kept high by using a parallel plate configuration. Therefore, the precision of the capacitance measurement in the lower frequency range remains sufficiently high. Finally, OPPC can cover a wide frequency range (100 Hz-1 GHz) with an appropriate admittance measuring apparatus such as an impedance or network analyzer. The OPPC and the conventional dielectric cell are compared by examining the frequency dependence of the complex permittivity for several polar liquids and polymeric films.

A Design Verification of the Parallel Pipelined Image Processings

NASA Astrophysics Data System (ADS)

Wasaki, Katsumi; Harai, Toshiaki

2008-11-01

This paper presents a case study of the design and verification of a parallel and pipe-lined image processing unit based on an extended Petri net, which is called a Logical Colored Petri net (LCPN). This is suitable for Flexible-Manufacturing System (FMS) modeling and discussion of structural properties. LCPN is another family of colored place/transition-net(CPN) with the addition of the following features: integer value assignment of marks, representation of firing conditions as marks' value based formulae, and coupling of output procedures with transition firing. Therefore, to study the behavior of a system modeled with this net, we provide a means of searching the reachability tree for markings.

Parallel functional category deficits in clauses and nominal phrases: The case of English agrammatism

PubMed Central

Wang, Honglei; Yoshida, Masaya; Thompson, Cynthia K.

2015-01-01

Individuals with agrammatic aphasia exhibit restricted patterns of impairment of functional morphemes, however, syntactic characterization of the impairment is controversial. Previous studies have focused on functional morphology in clauses only. This study extends the empirical domain by testing functional morphemes in English nominal phrases in aphasia and comparing patients’ impairment to their impairment of functional morphemes in English clauses. In the linguistics literature, it is assumed that clauses and nominal phrases are structurally parallel but exhibit inflectional differences. The results of the present study indicated that aphasic speakers evinced similar impairment patterns in clauses and nominal phrases. These findings are consistent with the Distributed Morphology Hypothesis (DMH), suggesting that the source of functional morphology deficits among agrammatics relates to difficulty implementing rules that convert inflectional features into morphemes. Our findings, however, are inconsistent with the Tree Pruning Hypothesis (TPH), which suggests that patients have difficulty building complex hierarchical structures. PMID:26379370

The Extended Parallel Process Model: Illuminating the Gaps in Research

ERIC Educational Resources Information Center

Popova, Lucy

2012-01-01

This article examines constructs, propositions, and assumptions of the extended parallel process model (EPPM). Review of the EPPM literature reveals that its theoretical concepts are thoroughly developed, but the theory lacks consistency in operational definitions of some of its constructs. Out of the 12 propositions of the EPPM, a few have not…

Fear Control an Danger Control: A Test of the Extended Parallel Process Model (EPPM).

ERIC Educational Resources Information Center

Witte, Kim

1994-01-01

Explores cognitive and emotional mechanisms underlying success and failure of fear appeals in context of AIDS prevention. Offers general support for Extended Parallel Process Model. Suggests that cognitions lead to fear appeal success (attitude, intention, or behavior changes) via danger control processes, whereas the emotion fear leads to fear…

Electrical contact structures for solid oxide electrolyte fuel cell

DOEpatents

Isenberg, Arnold O.

1984-01-01

An improved electrical output connection means is provided for a high temperature solid oxide electrolyte type fuel cell generator. The electrical connection of the fuel cell electrodes to the electrical output bus, which is brought through the generator housing to be connected to an electrical load line maintains a highly uniform temperature distribution. The electrical connection means includes an electrode bus which is spaced parallel to the output bus with a plurality of symmetrically spaced transversely extending conductors extending between the electrode bus and the output bus, with thermal insulation means provided about the transverse conductors between the spaced apart buses. Single or plural stages of the insulated transversely extending conductors can be provided within the high temperatures regions of the fuel cell generator to provide highly homogeneous temperature distribution over the contacting surfaces.

Cooled particle accelerator target

DOEpatents

Degtiarenko, Pavel V.

2005-06-14

A novel particle beam target comprising: a rotating target disc mounted on a retainer and thermally coupled to a first array of spaced-apart parallel plate fins that extend radially inwardly from the retainer and mesh without physical contact with a second array of spaced-apart parallel plate fins that extend radially outwardly from and are thermally coupled to a cooling mechanism capable of removing heat from said second array of spaced-apart fins and located within the first array of spaced-apart parallel fins. Radiant thermal exchange between the two arrays of parallel plate fins provides removal of heat from the rotating disc. A method of cooling the rotating target is also described.

Multi-channel temperature measurement system for automotive battery stack

NASA Astrophysics Data System (ADS)

Lewczuk, Radoslaw; Wojtkowski, Wojciech

2017-08-01

A multi-channel temperature measurement system for monitoring of automotive battery stack is presented in the paper. The presented system is a complete battery temperature measuring system for hybrid / electric vehicles that incorporates multi-channel temperature measurements with digital temperature sensors communicating through 1-Wire buses, individual 1-Wire bus for each sensor for parallel computing (parallel measurements instead of sequential), FPGA device which collects data from sensors and translates it for CAN bus frames. CAN bus is incorporated for communication with car Battery Management System and uses additional CAN bus controller which communicates with FPGA device through SPI bus. The described system can parallel measure up to 12 temperatures but can be easily extended in the future in case of additional needs. The structure of the system as well as particular devices are described in the paper. Selected results of experimental investigations which show proper operation of the system are presented as well.

Scalable parallel distance field construction for large-scale applications

DOE PAGES

Yu, Hongfeng; Xie, Jinrong; Ma, Kwan -Liu; ...

2015-10-01

Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. Anew distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking overtime, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate itsmore » efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. In conclusion, our work greatly extends the usability of distance fields for demanding applications.« less

Scalable Parallel Distance Field Construction for Large-Scale Applications.

PubMed

Yu, Hongfeng; Xie, Jinrong; Ma, Kwan-Liu; Kolla, Hemanth; Chen, Jacqueline H

2015-10-01

Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. A new distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking over time, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate its efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. Our work greatly extends the usability of distance fields for demanding applications.

Large-scale molecular dynamics simulation of DNA: implementation and validation of the AMBER98 force field in LAMMPS.

PubMed

Grindon, Christina; Harris, Sarah; Evans, Tom; Novik, Keir; Coveney, Peter; Laughton, Charles

2004-07-15

Molecular modelling played a central role in the discovery of the structure of DNA by Watson and Crick. Today, such modelling is done on computers: the more powerful these computers are, the more detailed and extensive can be the study of the dynamics of such biological macromolecules. To fully harness the power of modern massively parallel computers, however, we need to develop and deploy algorithms which can exploit the structure of such hardware. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a scalable molecular dynamics code including long-range Coulomb interactions, which has been specifically designed to function efficiently on parallel platforms. Here we describe the implementation of the AMBER98 force field in LAMMPS and its validation for molecular dynamics investigations of DNA structure and flexibility against the benchmark of results obtained with the long-established code AMBER6 (Assisted Model Building with Energy Refinement, version 6). Extended molecular dynamics simulations on the hydrated DNA dodecamer d(CTTTTGCAAAAG)(2), which has previously been the subject of extensive dynamical analysis using AMBER6, show that it is possible to obtain excellent agreement in terms of static, dynamic and thermodynamic parameters between AMBER6 and LAMMPS. In comparison with AMBER6, LAMMPS shows greatly improved scalability in massively parallel environments, opening up the possibility of efficient simulations of order-of-magnitude larger systems and/or for order-of-magnitude greater simulation times.

Amino Acid Substitutions of Coiled-Coil Protein Tpr Abrogate Anchorage to the Nuclear Pore Complex but Not Parallel, In-Register Homodimerization

PubMed Central

Hase, Manuela E.; Kuznetsov, Nikolai V.; Cordes, Volker C.

2001-01-01

Tpr is a protein component of nuclear pore complex (NPC)-attached intranuclear filaments. Secondary structure predictions suggest a bipartite structure, with a large N-terminal domain dominated by heptad repeats (HRs) typical for coiled-coil–forming proteins. Proposed functions for Tpr have included roles as a homo- or heteropolymeric architectural element of the nuclear interior. To gain insight into Tpr's ultrastructural properties, we have studied recombinant Tpr segments by circular dichroism spectroscopy, chemical cross-linking, and rotary shadowing electron microscopy. We show that polypeptides of the N-terminal domain homodimerize in vitro and represent α-helical molecules of extended rod-like shape. With the use of a yeast two-hybrid approach, arrangement of the coiled-coil is found to be in parallel and in register. To clarify whether Tpr can self-assemble further into homopolymeric filaments, the full-length protein and deletion mutants were overexpressed in human cells and then analyzed by confocal immunofluorescence microscopy, cell fractionation, and immuno-electron microscopy. Surplus Tpr, which does not bind to the NPC, remains in a soluble state of ∼7.5 S and occasionally forms aggregates of entangled molecules but neither self-assembles into extended linear filaments nor stably binds to other intranuclear structures. Binding to the NPC is shown to depend on the integrity of individual HRs; amino acid substitutions within these HRs abrogate NPC binding and render the protein soluble but do not abolish Tpr's general ability to homodimerize. Possible contributions of Tpr to the structural organization of the nuclear periphery in somatic cells are discussed. PMID:11514627

An Inconvenient Truth: An Application of the Extended Parallel Process Model

ERIC Educational Resources Information Center

Goodall, Catherine E.; Roberto, Anthony J.

2008-01-01

"An Inconvenient Truth" is an Academy Award-winning documentary about global warming presented by Al Gore. This documentary is appropriate for a lesson on fear appeals and the extended parallel process model (EPPM). The EPPM is concerned with the effects of perceived threat and efficacy on behavior change. Perceived threat is composed of an…

Using the Extended Parallel Process Model to Examine Teachers' Likelihood of Intervening in Bullying

ERIC Educational Resources Information Center

Duong, Jeffrey; Bradshaw, Catherine P.

2013-01-01

Background: Teachers play a critical role in protecting students from harm in schools, but little is known about their attitudes toward addressing problems like bullying. Previous studies have rarely used theoretical frameworks, making it difficult to advance this area of research. Using the Extended Parallel Process Model (EPPM), we examined the…

75 FR 73128 - Certain Printing and Imaging Devices and Components Thereof; Notice of Commission Determination...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-29

...'' include any line extending parallel to the central axis of the roller? Or, does this refer to the central... ``a longitudinal direction'' can include any line extending parallel to the central axis of the roller...) The finding that the Taylor reference (``A Telerobot on the World Wide Web'') (RX-281) does not...

Seismic anisotropy and mantle creep in young orogens

USGS Publications Warehouse

Meissner, R.; Mooney, W.D.; Artemieva, I.

2002-01-01

Seismic anisotropy provides evidence for the physical state and tectonic evolution of the lithosphere. We discuss the origin of anisotropy at various depths, and relate it to tectonic stress, geotherms and rheology. The anisotropy of the uppermost mantle is controlled by the orthorhombic mineral olivine, and may result from ductile deformation, dynamic recrystallization or annealing. Anisotropy beneath young orogens has been measured for the seismic phase Pn that propagates in the uppermost mantle. This anisotropy is interpreted as being caused by deformation during the most recent thermotectonic event, and thus provides information on the process of mountain building. Whereas tectonic stress and many structural features in the upper crust are usually orientated perpendicular to the structural axis of mountain belts, Pn anisotropy is aligned parallel to the structural axis. We interpret this to indicate mountain-parallel ductile (i.e. creeping) deformation in the uppermost mantle that is a consequence of mountain-perpendicular compressive stresses. The preferred orientation of the fast axes of some anisotropic minerals, such as olivine, is known to be in the creep direction, a consequence of the anisotropy of strength and viscosity of orientated minerals. In order to explain the anisotropy of the mantle beneath young orogens we extend the concept of crustal 'escape' (or 'extrusion') tectonics to the uppermost mantle. We present rheological model calculations to support this hypothesis. Mountain-perpendicular horizontal stress (determined in the upper crust) and mountain-parallel seismic anisotropy (in the uppermost mantle) require a zone of ductile decoupling in the middle or lower crust of young mountain belts. Examples for stress and mountain-parallel Pn anisotropy are given for Tibet, the Alpine chains, and young mountain ranges in the Americas. Finally, we suggest a simple model for initiating mountain parallel creep.

Octree-based, GPU implementation of a continuous cellular automaton for the simulation of complex, evolving surfaces

NASA Astrophysics Data System (ADS)

Ferrando, N.; Gosálvez, M. A.; Cerdá, J.; Gadea, R.; Sato, K.

2011-03-01

Presently, dynamic surface-based models are required to contain increasingly larger numbers of points and to propagate them over longer time periods. For large numbers of surface points, the octree data structure can be used as a balance between low memory occupation and relatively rapid access to the stored data. For evolution rules that depend on neighborhood states, extended simulation periods can be obtained by using simplified atomistic propagation models, such as the Cellular Automata (CA). This method, however, has an intrinsic parallel updating nature and the corresponding simulations are highly inefficient when performed on classical Central Processing Units (CPUs), which are designed for the sequential execution of tasks. In this paper, a series of guidelines is presented for the efficient adaptation of octree-based, CA simulations of complex, evolving surfaces into massively parallel computing hardware. A Graphics Processing Unit (GPU) is used as a cost-efficient example of the parallel architectures. For the actual simulations, we consider the surface propagation during anisotropic wet chemical etching of silicon as a computationally challenging process with a wide-spread use in microengineering applications. A continuous CA model that is intrinsically parallel in nature is used for the time evolution. Our study strongly indicates that parallel computations of dynamically evolving surfaces simulated using CA methods are significantly benefited by the incorporation of octrees as support data structures, substantially decreasing the overall computational time and memory usage.

Parallel Optimization of Polynomials for Large-scale Problems in Stability and Control

NASA Astrophysics Data System (ADS)

Kamyar, Reza

In this thesis, we focus on some of the NP-hard problems in control theory. Thanks to the converse Lyapunov theory, these problems can often be modeled as optimization over polynomials. To avoid the problem of intractability, we establish a trade off between accuracy and complexity. In particular, we develop a sequence of tractable optimization problems --- in the form of Linear Programs (LPs) and/or Semi-Definite Programs (SDPs) --- whose solutions converge to the exact solution of the NP-hard problem. However, the computational and memory complexity of these LPs and SDPs grow exponentially with the progress of the sequence - meaning that improving the accuracy of the solutions requires solving SDPs with tens of thousands of decision variables and constraints. Setting up and solving such problems is a significant challenge. The existing optimization algorithms and software are only designed to use desktop computers or small cluster computers --- machines which do not have sufficient memory for solving such large SDPs. Moreover, the speed-up of these algorithms does not scale beyond dozens of processors. This in fact is the reason we seek parallel algorithms for setting-up and solving large SDPs on large cluster- and/or super-computers. We propose parallel algorithms for stability analysis of two classes of systems: 1) Linear systems with a large number of uncertain parameters; 2) Nonlinear systems defined by polynomial vector fields. First, we develop a distributed parallel algorithm which applies Polya's and/or Handelman's theorems to some variants of parameter-dependent Lyapunov inequalities with parameters defined over the standard simplex. The result is a sequence of SDPs which possess a block-diagonal structure. We then develop a parallel SDP solver which exploits this structure in order to map the computation, memory and communication to a distributed parallel environment. Numerical tests on a supercomputer demonstrate the ability of the algorithm to efficiently utilize hundreds and potentially thousands of processors, and analyze systems with 100+ dimensional state-space. Furthermore, we extend our algorithms to analyze robust stability over more complicated geometries such as hypercubes and arbitrary convex polytopes. Our algorithms can be readily extended to address a wide variety of problems in control such as Hinfinity synthesis for systems with parametric uncertainty and computing control Lyapunov functions.

Self-assembling, cystine-derived, fused nanotubes based on spirane architecture: design, synthesis, and crystal structure of cystinospiranes.

PubMed

Ranganathan, D; Samant, M P; Karle, I L

2001-06-20

A novel family of cystine-based spirobicyclic peptides (cystinospiranes) has been synthesized by a single-step procedure involving condensation of pentaerythritol-derived tetrachloride with either the simple L-cystine dimethyl ester or its C,C'-extended bispeptides leading to a variety of 19-membered spirobicyclic peptides or its N,N'-extended bispeptides affording the ring-expanded 25-membered cystinospiranes. The design is flexible with respect to the ring size that can be adjusted depending upon the length of the N,N'-extended cystine bispeptide, and the choice of an amino acid, as illustrated here with the preparation of a large number of cystinospiranes containing a wide variety of amino acids. X-ray crystal structure of the parent spirane (5a) revealed nanotube formation by vertical stacking of relatively flat spirobicyclic molecules through contiguous NH- - -O==C hydrogen bonding. The fused pair of parallel nanotubes is open-ended, hollow, and extends to infinity. Crystallographic parameters are the following: C(33)H(52)N(4)O(16)S(4), space group C2, a = 42.181(3) A, b = 5.1165(7) A, c = 11.8687(9) A, beta = 106.23(1) degrees.

THC-MP: High performance numerical simulation of reactive transport and multiphase flow in porous media

NASA Astrophysics Data System (ADS)

Wei, Xiaohui; Li, Weishan; Tian, Hailong; Li, Hongliang; Xu, Haixiao; Xu, Tianfu

2015-07-01

The numerical simulation of multiphase flow and reactive transport in the porous media on complex subsurface problem is a computationally intensive application. To meet the increasingly computational requirements, this paper presents a parallel computing method and architecture. Derived from TOUGHREACT that is a well-established code for simulating subsurface multi-phase flow and reactive transport problems, we developed a high performance computing THC-MP based on massive parallel computer, which extends greatly on the computational capability for the original code. The domain decomposition method was applied to the coupled numerical computing procedure in the THC-MP. We designed the distributed data structure, implemented the data initialization and exchange between the computing nodes and the core solving module using the hybrid parallel iterative and direct solver. Numerical accuracy of the THC-MP was verified through a CO2 injection-induced reactive transport problem by comparing the results obtained from the parallel computing and sequential computing (original code). Execution efficiency and code scalability were examined through field scale carbon sequestration applications on the multicore cluster. The results demonstrate successfully the enhanced performance using the THC-MP on parallel computing facilities.

Sustainability Attitudes and Behavioral Motivations of College Students: Testing the Extended Parallel Process Model

ERIC Educational Resources Information Center

Perrault, Evan K.; Clark, Scott K.

2018-01-01

Purpose: A planet that can no longer sustain life is a frightening thought--and one that is often present in mass media messages. Therefore, this study aims to test the components of a classic fear appeal theory, the extended parallel process model (EPPM) and to determine how well its constructs predict sustainability behavioral intentions. This…

ParaView visualization of Abaqus output on the mechanical deformation of complex microstructures

NASA Astrophysics Data System (ADS)

Liu, Qingbin; Li, Jiang; Liu, Jie

2017-02-01

Abaqus® is a popular software suite for finite element analysis. It delivers linear and nonlinear analyses of mechanical and fluid dynamics, includes multi-body system and multi-physics coupling. However, the visualization capability of Abaqus using its CAE module is limited. Models from microtomography have extremely complicated structures, and datasets of Abaqus output are huge, requiring a visualization tool more powerful than Abaqus/CAE. We convert Abaqus output into the XML-based VTK format by developing a Python script and then using ParaView to visualize the results. Such capabilities as volume rendering, tensor glyphs, superior animation and other filters allow ParaView to offer excellent visualizing manifestations. ParaView's parallel visualization makes it possible to visualize very big data. To support full parallel visualization, the Python script achieves data partitioning by reorganizing all nodes, elements and the corresponding results on those nodes and elements. The data partition scheme minimizes data redundancy and works efficiently. Given its good readability and extendibility, the script can be extended to the processing of more different problems in Abaqus. We share the script with Abaqus users on GitHub.

Nature of the water/aromatic parallel alignment interactions.

PubMed

Mitoraj, Mariusz P; Janjić, Goran V; Medaković, Vesna B; Veljković, Dušan Ž; Michalak, Artur; Zarić, Snežana D; Milčić, Miloš K

2015-01-30

The water/aromatic parallel alignment interactions are interactions where the water molecule or one of its O-H bonds is parallel to the aromatic ring plane. The calculated energies of the interactions are significant, up to ΔE(CCSD)(T)(limit) = -2.45 kcal mol(-1) at large horizontal displacement, out of benzene ring and CH bond region. These interactions are stronger than CH···O water/benzene interactions, but weaker than OH···π interactions. To investigate the nature of water/aromatic parallel alignment interactions, energy decomposition methods, symmetry-adapted perturbation theory, and extended transition state-natural orbitals for chemical valence (NOCV), were used. The calculations have shown that, for the complexes at large horizontal displacements, major contribution to interaction energy comes from electrostatic interactions between monomers, and for the complexes at small horizontal displacements, dispersion interactions are dominant binding force. The NOCV-based analysis has shown that in structures with strong interaction energies charge transfer of the type π → σ*(O-H) between the monomers also exists. © 2014 Wiley Periodicals, Inc.

Human telomere sequence DNA in water-free and high-viscosity solvents: G-quadruplex folding governed by Kramers rate theory.

PubMed

Lannan, Ford M; Mamajanov, Irena; Hud, Nicholas V

2012-09-19

Structures formed by human telomere sequence (HTS) DNA are of interest due to the implication of telomeres in the aging process and cancer. We present studies of HTS DNA folding in an anhydrous, high viscosity deep eutectic solvent (DES) comprised of choline choride and urea. In this solvent, the HTS DNA forms a G-quadruplex with the parallel-stranded ("propeller") fold, consistent with observations that reduced water activity favors the parallel fold, whereas alternative folds are favored at high water activity. Surprisingly, adoption of the parallel structure by HTS DNA in the DES, after thermal denaturation and quick cooling to room temperature, requires several months, as opposed to less than 2 min in an aqueous solution. This extended folding time in the DES is, in part, due to HTS DNA becoming kinetically trapped in a folded state that is apparently not accessed in lower viscosity solvents. A comparison of times required for the G-quadruplex to convert from its aqueous-preferred folded state to its parallel fold also reveals a dependence on solvent viscosity that is consistent with Kramers rate theory, which predicts that diffusion-controlled transitions will slow proportionally with solvent friction. These results provide an enhanced view of a G-quadruplex folding funnel and highlight the necessity to consider solvent viscosity in studies of G-quadruplex formation in vitro and in vivo. Additionally, the solvents and analyses presented here should prove valuable for understanding the folding of many other nucleic acids and potentially have applications in DNA-based nanotechnology where time-dependent structures are desired.

GWM-VI: groundwater management with parallel processing for multiple MODFLOW versions

USGS Publications Warehouse

Banta, Edward R.; Ahlfeld, David P.

2013-01-01

Groundwater Management–Version Independent (GWM–VI) is a new version of the Groundwater Management Process of MODFLOW. The Groundwater Management Process couples groundwater-flow simulation with a capability to optimize stresses on the simulated aquifer based on an objective function and constraints imposed on stresses and aquifer state. GWM–VI extends prior versions of Groundwater Management in two significant ways—(1) it can be used with any version of MODFLOW that meets certain requirements on input and output, and (2) it is structured to allow parallel processing of the repeated runs of the MODFLOW model that are required to solve the optimization problem. GWM–VI uses the same input structure for files that describe the management problem as that used by prior versions of Groundwater Management. GWM–VI requires only minor changes to the input files used by the MODFLOW model. GWM–VI uses the Joint Universal Parameter IdenTification and Evaluation of Reliability Application Programming Interface (JUPITER-API) to implement both version independence and parallel processing. GWM–VI communicates with the MODFLOW model by manipulating certain input files and interpreting results from the MODFLOW listing file and binary output files. Nearly all capabilities of prior versions of Groundwater Management are available in GWM–VI. GWM–VI has been tested with MODFLOW-2005, MODFLOW-NWT (a Newton formulation for MODFLOW-2005), MF2005-FMP2 (the Farm Process for MODFLOW-2005), SEAWAT, and CFP (Conduit Flow Process for MODFLOW-2005). This report provides sample problems that demonstrate a range of applications of GWM–VI and the directory structure and input information required to use the parallel-processing capability.

Crystal structure, magnetism, and luminescent properties of two isostructural pcu MOFs based on a triangular ligand

NASA Astrophysics Data System (ADS)

Yan, Pen-Ji; Yao, Xiao-Qiang; Xie, Hua; Xiao, Guo-Bin; Liu, Jia-Cheng; Xu, Xin-Jian

2018-05-01

Two isomorphous metal-organic frameworks, {[M(TIPA) (btec)½]H2O}n, [M = Co (1) or Zn (2)] were synthesized hydrothermally based on a semi-rigid N-center triangular ligand TIPA, where TIPA = tris(4-(1H-imidazol-1-yl)-phenyl)amine, H4btec = 1,2,4,5-benzenetetracarboxylic acid. Single crystal structural analyses show that complexes 1 and 2 are isostructural and both feature a twofold interpenetrated pcu topology. In 1 and 2, the btec4- ligand adopting μ2-η2:η1 and μ1-η1:η0 coordination modes connect adjacent dinuclear Co/Zn units to form a 1D straight polymeric chain. Then these chains arranged in parallel/parallel fashion were further extended to a 3D network by exo-tridentate ligand TIPA with μ2-κ2N:N‧ coordination mode. The magnetic property of 1 and the luminescent property of 2 were investigated. Furthermore, the structure and spectroscopic property of 2 were further investigated by DFT and TD-DFT calculations.

Formative Research regarding Kidney Disease Health Information in a Latino American Sample: Associations among Message Frame, Threat, Efficacy, Message Effectiveness, and Behavioral Intention

ERIC Educational Resources Information Center

Maguire, Katheryn C.; Gardner, Jay; Sopory, Pradeep; Jian, Guowei; Roach, Marcia; Amschlinger, Joe; Moreno, Marcia; Pettey, Gary; Piccone, Gianfranco

2010-01-01

Using prospect theory and the extended parallel process model, this study examined the effect of gain/loss message framing on perceptions of severity, susceptibility, response efficacy, and self efficacy (derived from the extended parallel process model), as well as perception of message effectiveness and behavioral intention in a community based…

Algorithms and software for solving finite element equations on serial and parallel architectures

NASA Technical Reports Server (NTRS)

George, Alan

1989-01-01

Over the past 15 years numerous new techniques have been developed for solving systems of equations and eigenvalue problems arising in finite element computations. A package called SPARSPAK has been developed by the author and his co-workers which exploits these new methods. The broad objective of this research project is to incorporate some of this software in the Computational Structural Mechanics (CSM) testbed, and to extend the techniques for use on multiprocessor architectures.

Efficient iteration in data-parallel programs with irregular and dynamically distributed data structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Littlefield, R.J.

1990-02-01

To implement an efficient data-parallel program on a non-shared memory MIMD multicomputer, data and computations must be properly partitioned to achieve good load balance and locality of reference. Programs with irregular data reference patterns often require irregular partitions. Although good partitions may be easy to determine, they can be difficult or impossible to implement in programming languages that provide only regular data distributions, such as blocked or cyclic arrays. We are developing Onyx, a programming system that provides a shared memory model of distributed data structures and extends the concept of data distribution to include irregular and dynamic distributions. Thismore » provides a powerful means to specify irregular partitions. Perhaps surprisingly, programs using it can also execute efficiently. In this paper, we describe and evaluate the Onyx implementation of a model problem that repeatedly executes an irregular but fixed data reference pattern. On an NCUBE hypercube, the speed of the Onyx implementation is comparable to that of carefully handwritten message-passing code.« less

2D-HB-Network at the air-water interface: A structural and dynamical characterization by means of ab initio and classical molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Pezzotti, Simone; Serva, Alessandra; Gaigeot, Marie-Pierre

2018-05-01

Following our previous work where the existence of a special 2-Dimensional H-Bond (2D-HB)-Network was revealed at the air-water interface [S. Pezzotti et al., J. Phys. Chem. Lett. 8, 3133 (2017)], we provide here a full structural and dynamical characterization of this specific arrangement by means of both Density Functional Theory based and Force Field based molecular dynamics simulations. We show in particular that water at the interface with air reconstructs to maximize H-Bonds formed between interfacial molecules, which leads to the formation of an extended and non-interrupted 2-Dimensional H-Bond structure involving on average ˜90% of water molecules at the interface. We also show that the existence of such an extended structure, composed of H-Bonds all oriented parallel to the surface, constrains the reorientional dynamics of water that is hence slower at the interface than in the bulk. The structure and dynamics of the 2D-HB-Network provide new elements to possibly rationalize several specific properties of the air-water interface, such as water surface tension, anisotropic reorientation of interfacial water under an external field, and proton hopping.

A Parallel and Incremental Approach for Data-Intensive Learning of Bayesian Networks.

PubMed

Yue, Kun; Fang, Qiyu; Wang, Xiaoling; Li, Jin; Liu, Weiyi

2015-12-01

Bayesian network (BN) has been adopted as the underlying model for representing and inferring uncertain knowledge. As the basis of realistic applications centered on probabilistic inferences, learning a BN from data is a critical subject of machine learning, artificial intelligence, and big data paradigms. Currently, it is necessary to extend the classical methods for learning BNs with respect to data-intensive computing or in cloud environments. In this paper, we propose a parallel and incremental approach for data-intensive learning of BNs from massive, distributed, and dynamically changing data by extending the classical scoring and search algorithm and using MapReduce. First, we adopt the minimum description length as the scoring metric and give the two-pass MapReduce-based algorithms for computing the required marginal probabilities and scoring the candidate graphical model from sample data. Then, we give the corresponding strategy for extending the classical hill-climbing algorithm to obtain the optimal structure, as well as that for storing a BN by pairs. Further, in view of the dynamic characteristics of the changing data, we give the concept of influence degree to measure the coincidence of the current BN with new data, and then propose the corresponding two-pass MapReduce-based algorithms for BNs incremental learning. Experimental results show the efficiency, scalability, and effectiveness of our methods.

Ion distribution effects of turbulence on a kinetic auroral arc model

NASA Technical Reports Server (NTRS)

Cornwall, J. M.; Chiu, Y. T.

1982-01-01

An inverted-V auroral arc structure plasma-kinetic model is extended to phenomenologically include the effects of electrostatic turbulence, with k-parallel/k-perpendicular being much less than unity. It is shown that, unless plasma sheet ions are very much more energetic than the electrons, anomalous resistivity is not a large contributor to parallel electrostatic potential drops, since the support of the observed potential drop requires a greater dissipation of energy than can be provided by the plasma sheet. Wave turbulence can, however, be present, with the ion cyclotron turbulence levels suggested by the ion resonance broadening saturation mechanism of Dum and Dupree (1970) being comparable to those observed on auroral field lines. The diffusion coefficient and net growth rate are much smaller than estimates based solely on local plasma properties.

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy.

PubMed

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-03-10

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement.

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy

NASA Astrophysics Data System (ADS)

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-03-01

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement.

Description of quantum coherence in thermodynamic processes requires constraints beyond free energy

PubMed Central

Lostaglio, Matteo; Jennings, David; Rudolph, Terry

2015-01-01

Recent studies have developed fundamental limitations on nanoscale thermodynamics, in terms of a set of independent free energy relations. Here we show that free energy relations cannot properly describe quantum coherence in thermodynamic processes. By casting time-asymmetry as a quantifiable, fundamental resource of a quantum state, we arrive at an additional, independent set of thermodynamic constraints that naturally extend the existing ones. These asymmetry relations reveal that the traditional Szilárd engine argument does not extend automatically to quantum coherences, but instead only relational coherences in a multipartite scenario can contribute to thermodynamic work. We find that coherence transformations are always irreversible. Our results also reveal additional structural parallels between thermodynamics and the theory of entanglement. PMID:25754774

Parallel and distributed computation for fault-tolerant object recognition

NASA Technical Reports Server (NTRS)

Wechsler, Harry

1988-01-01

The distributed associative memory (DAM) model is suggested for distributed and fault-tolerant computation as it relates to object recognition tasks. The fault-tolerance is with respect to geometrical distortions (scale and rotation), noisy inputs, occulsion/overlap, and memory faults. An experimental system was developed for fault-tolerant structure recognition which shows the feasibility of such an approach. The approach is futher extended to the problem of multisensory data integration and applied successfully to the recognition of colored polyhedral objects.

Perception of straightness and parallelism with minimal distance information.

PubMed

Rogers, Brian; Naumenko, Olga

2016-07-01

The ability of human observers to judge the straightness and parallelism of extended lines has been a neglected topic of study since von Helmholtz's initial observations 150 years ago. He showed that there were significant misperceptions of the straightness of extended lines seen in the peripheral visual field. The present study focused on the perception of extended lines (spanning 90° visual angle) that were directly fixated in the visual environment of a planetarium where there was only minimal information about the distance to the lines. Observers were asked to vary the curvature of 1 or more lines until they appeared to be straight and/or parallel, ignoring any perceived curvature in depth. When the horizon between the ground and the sky was visible, the results showed that observers' judgements of the straightness of a single line were significantly biased away from the veridical, great circle locations, and towards equal elevation settings. Similar biases can be seen in the jet trails of aircraft flying across the sky and in Rogers and Anstis's new moon illusion (Perception, 42(Abstract supplement) 18, 2013, 2016). The biasing effect of the horizon was much smaller when observers were asked to judge the straightness and parallelism of 2 or more extended lines. We interpret the results as showing that, in the absence of adequate distance information, observers tend to perceive the projected lines as lying on an approximately equidistant, hemispherical surface and that their judgements of straightness and parallelism are based on the perceived separation of the lines superimposed on that surface.

Dynamic Load-Balancing for Distributed Heterogeneous Computing of Parallel CFD Problems

NASA Technical Reports Server (NTRS)

Ecer, A.; Chien, Y. P.; Boenisch, T.; Akay, H. U.

2000-01-01

The developed methodology is aimed at improving the efficiency of executing block-structured algorithms on parallel, distributed, heterogeneous computers. The basic approach of these algorithms is to divide the flow domain into many sub- domains called blocks, and solve the governing equations over these blocks. Dynamic load balancing problem is defined as the efficient distribution of the blocks among the available processors over a period of several hours of computations. In environments with computers of different architecture, operating systems, CPU speed, memory size, load, and network speed, balancing the loads and managing the communication between processors becomes crucial. Load balancing software tools for mutually dependent parallel processes have been created to efficiently utilize an advanced computation environment and algorithms. These tools are dynamic in nature because of the chances in the computer environment during execution time. More recently, these tools were extended to a second operating system: NT. In this paper, the problems associated with this application will be discussed. Also, the developed algorithms were combined with the load sharing capability of LSF to efficiently utilize workstation clusters for parallel computing. Finally, results will be presented on running a NASA based code ADPAC to demonstrate the developed tools for dynamic load balancing.

Controlling the intermediate structure of an ionic liquid for f-block element separations

DOE PAGES

Abney, Carter W.; Do, Changwoo; Luo, Huimin; ...

2017-04-19

Recent research has revealed molecular structure beyond the inner coordination sphere is essential in defining the performance of separations processes, but nevertheless remains largely unexplored. Here we apply small angle neutron scattering (SANS) and x-ray absorption fine structure (XAFS) spectroscopy to investigate the structure of an ionic liquid system studied for f-block element separations. SANS data reveal dramatic changes in the ionic liquid microstructure (~150 Å) which we demonstrate can be controlled by judicious selection of counter ion. Mesoscale structural features (> 500 Å) are also observed as a function of metal concentration. XAFS analysis supports formation of extended aggregatemore » structures, similar to those observed in traditional solvent extraction processes, and suggest additional parallels may be drawn from further study. As a result, achieving precise tunability over the intermediate features is an important development in controlling mesoscale structure and realizing advanced new forms of soft matter.« less

Morphology of Proeutectoid Ferrite

NASA Astrophysics Data System (ADS)

Yin, Jiaqing; Hillert, Mats; Borgenstam, Annika

2017-03-01

The morphology of grain boundary nucleated ferrite particles in iron alloys with 0.3 mass pct carbon has been classified according to the presence of facets. Several kinds of particles extend into both grains of austenite and have facets to both. It is proposed that they all belong to a continuous series of shapes. Ferrite plates can nucleate directly on the grain boundary but can also develop from edges on many kinds of particles. Feathery structures of parallel plates on both sides of a grain boundary can thus form. In sections, parallel to their main growth direction, plates have been seen to extend the whole way from the nucleation site at the grain boundary and to the growth front. This happens in the whole temperature range studied from 973 K to 673 K (700 °C to 400 °C). The plates thus grow continuously and not by subunits stopping at limited length and continuing the growth by new ones nucleating. Sometimes, the plates have ridges and in oblique sections they could be mistaken for the start of new plates. No morphological signs were observed indicating a transition between Widmanstätten ferrite and bainitic ferrite. It is proposed that there is only one kind of acicular ferrite.

Predicting the structure of screw dislocations in nanoporous materials

NASA Astrophysics Data System (ADS)

Walker, Andrew M.; Slater, Ben; Gale, Julian D.; Wright, Kate

2004-10-01

Extended microscale crystal defects, including dislocations and stacking faults, can radically alter the properties of technologically important materials. Determining the atomic structure and the influence of defects on properties remains a major experimental and computational challenge. Using a newly developed simulation technique, the structure of the 1/2a <100> screw dislocation in nanoporous zeolite A has been modelled. The predicted channel structure has a spiral form that resembles a nanoscale corkscrew. Our findings suggest that the dislocation will enhance the transport of molecules from the surface to the interior of the crystal while retarding transport parallel to the surface. Crucially, the dislocation creates an activated, locally chiral environment that may have enantioselective applications. These predictions highlight the influence that microscale defects have on the properties of structurally complex materials, in addition to their pivotal role in crystal growth.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aoki, Kenji

A read/write head for a magnetic tape includes an elongated chip assembly and a tape running surface formed in the longitudinal direction of the chip assembly. A pair of substantially spaced parallel read/write gap lines for supporting read/write elements extend longitudinally along the tape running surface of the chip assembly. Also, at least one groove is formed on the tape running surface on both sides of each of the read/write gap lines and extends substantially parallel to the read/write gap lines.

Exploration of ground instability factor causing slumping and related dewatering in high methane-flux and gentle continental slope off Shimokita Peninsula, NE Japan

NASA Astrophysics Data System (ADS)

Morita, S.; Nakajima, T.; Goto, S.; Yamada, Y.; Kawamura, K.

2012-12-01

A great number of slump (submarine landslide) units have been identified by reflection seismic surveys performed off Shimokita Peninsula, NE Japan (Morita, et al., 2011). A 3-D seismic data revealed typical deformations caused by slumping and related dewatering in the Pliocene and upper formations. The slumping was generated primarily by layer-parallel slip in a very gentle (<1 degree) and flat continental slope. The size of slump units extends over 30 km in both width and slip direction in maximum. The slump units often exhibit an imbrication structure formed by repeated thrusting in the bottom layers, being mostly composed of the thrust blocks and little matrix. The dewatering structure is observed as widespread parallel dikes of which distribution is strongly dependent on the imbrication of the slump units. Slip planes of the slumps are traceable in seismic data because of the layer-parallel slip. The layers which correspond to the slip planes proved to be generally characterized as low-amplitude layers having some thickness, and some of the slip planes exhibit flattened features under the slump units of the imbrication structure accompanied by parallel dikes. This implies that excess fluid in the slip plane caused the lubrication to enhance the slumping and was drained through the parallel dikes during slumping. Some typical structures related to natural gas, e.g. enhanced reflection, gas chimney, have been identified in the seismic data. The shakedown cruise of D/V Chikyu in 2006 reported a recovery of gas hydrate in nearby area (Higuchi et al., 2009). A shallow sulfate-methane interface (SMI) of 3.5-12 mbsf has been reported in the survey area (Kotani et al., 2007). These features indicate that a high methane flux in the area is likely an important ground instability factor to cause the slumping and the dewatering phenomena. We recognize that the set of the slump units in the survey area is one of the most suitable targets to approach mechanism of submarine landslides so that we started exploring the feasibility of a scientific drilling in this survey area.

Galline Ex-FABP is an Antibacterial Siderocalin and a Lysophosphatidic Acid Sensor Functioning through Dual Ligand Specificities

PubMed Central

Correnti, Colin; Clifton, Matthew C.; Abergel, Rebecca J.; Allred, Ben; Hoette, Trisha M.; Ruiz, Mario; Cancedda, Ranieri; Raymond, Kenneth N.; Descalzi, Fiorella; Strong, Roland K.

2011-01-01

SUMMARY Galline Ex-FABP was identified as another candidate antibacterial, catecholate siderophore binding lipocalin (siderocalin) based on structural parallels with the family archetype, mammalian Siderocalin. Binding assays show that Ex-FABP retains iron in a siderophore-dependent manner in both hypertrophic and dedifferentiated chondrocytes, where Ex-FABP expression is induced after treatment with proinflammatory agents, and specifically binds ferric complexes of enterobactin, parabactin, bacillibactin and, unexpectedly, monoglucosylated enterobactin, which does not bind to Siderocalin. Growth arrest assays functionally confirm the bacteriostatic effect of Ex-FABP in vitro under iron-limiting conditions. The 1.8Å crystal structure of Ex-FABP explains the expanded specificity, but also surprisingly reveals an extended, multi-chambered cavity extending through the protein and encompassing two separate ligand specificities, one for bacterial siderophores (as in Siderocalin) at one end and one specifically binding co-purified lysophosphatidic acid, a potent cell signaling molecule, at the other end, suggesting Ex-FABP employs dual functionalities to explain its diverse endogenous activities. PMID:22153502

Dynamics of the Extended String-Like Interaction of TFIIE with the p62 Subunit of TFIIH.

PubMed

Okuda, Masahiko; Higo, Junichi; Komatsu, Tadashi; Konuma, Tsuyoshi; Sugase, Kenji; Nishimura, Yoshifumi

2016-09-06

General transcription factor II E (TFIIE) contains an acid-rich region (residues 378-393) in its α-subunit, comprising 13 acidic and two hydrophobic (Phe387 and Val390) residues. Upon binding to the p62 subunit of TFIIH, the acidic region adopts an extended string-like structure on the basic groove of the pleckstrin homology domain (PHD) of p62, and inserts Phe387 and Val390 into two shallow pockets in the groove. Here, we have examined the dynamics of this interaction by NMR and molecular dynamics (MD) simulations. Although alanine substitution of Phe387 and/or Val390 greatly reduced binding to PHD, the binding mode of the mutants was similar to that of the wild-type, as judged by the chemical-shift changes of the PHD. NMR relaxation dispersion profiles of the interaction exhibited large amplitudes for residues in the C-terminal half-string in the acidic region (Phe387, Glu388, Val390, Ala391, and Asp392), indicating a two-site binding mode: one corresponding to the final complex structure, and one to an off-pathway minor complex. To probe the off-pathway complex structure, an atomically detailed free-energy landscape of the binding mode was computed by all-atom multicanonical MD. The most thermodynamically stable cluster corresponded to the final complex structure. One of the next stable clusters was the off-pathway structure cluster, showing the reversed orientation of the C-terminal half-string on the PHD groove, as compared with the final structure. MD calculations elucidated that the C-terminal half-acidic-string forms encounter complexes mainly around the positive groove region with nearly two different orientations of the string, parallel and antiparallel to the final structure. Interestingly, the most encountered complexes exhibit a parallel-like orientation, suggesting that the string has a tendency to bind around the groove in the proper orientation with the aid of Phe387 and/or Val390 to proceed smoothly to the final complex structure. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Relation of Parallel Discrete Event Simulation algorithms with physical models

NASA Astrophysics Data System (ADS)

Shchur, L. N.; Shchur, L. V.

2015-09-01

We extend concept of local simulation times in parallel discrete event simulation (PDES) in order to take into account architecture of the current hardware and software in high-performance computing. We shortly review previous research on the mapping of PDES on physical problems, and emphasise how physical results may help to predict parallel algorithms behaviour.

Multileg Heat-Pipe Evaporator

NASA Technical Reports Server (NTRS)

Alario, J. P.; Haslett, R. A.

1986-01-01

Parallel pipes provide high heat flow from small heat exchanger. Six parallel heat pipes extract heat from overlying heat exchanger, forming evaporator. Vapor channel in pipe contains wick that extends into screen tube in liquid channel. Rods in each channel hold wick and screen tube in place. Evaporator compact rather than extended and more compatible with existing heat-exchanger geometries. Prototype six-pipe evaporator only 0.3 m wide and 0.71 m long. With ammonia as working fluid, transports heat to finned condenser at rate of 1,200 W.

Ion manipulation method and device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Gordon A.; Baker, Erin M.; Smith, Richard D.

2017-11-07

An ion manipulation method and device is disclosed. The device includes a pair of substantially parallel surfaces. An array of inner electrodes is contained within, and extends substantially along the length of, each parallel surface. The device includes a first outer array of electrodes and a second outer array of electrodes. Each outer array of electrodes is positioned on either side of the inner electrodes, and is contained within and extends substantially along the length of each parallel surface. A DC voltage is applied to the first and second outer array of electrodes. A RF voltage, with a superimposed electricmore » field, is applied to the inner electrodes by applying the DC voltages to each electrode. Ions either move between the parallel surfaces within an ion confinement area or along paths in the direction of the electric field, or can be trapped in the ion confinement area.« less

Ion manipulation device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Gordon A.; Baker, Erin M.; Smith, Richard D.

2018-05-08

An ion manipulation method and device is disclosed. The device includes a pair of substantially parallel surfaces. An array of inner electrodes is contained within, and extends substantially along the length of, each parallel surface. The device includes a first outer array of electrodes and a second outer array of electrodes. Each outer array of electrodes is positioned on either side of the inner electrodes, and is contained within and extends substantially along the length of each parallel surface. A DC voltage is applied to the first and second outer array of electrodes. A RF voltage, with a superimposed electricmore » field, is applied to the inner electrodes by applying the DC voltages to each electrode. Ions either move between the parallel surfaces within an ion confinement area or along paths in the direction of the electric field, or can be trapped in the ion confinement area.« less

Adding dynamic rules to self-organizing fuzzy systems

NASA Technical Reports Server (NTRS)

Buhusi, Catalin V.

1992-01-01

This paper develops a Dynamic Self-Organizing Fuzzy System (DSOFS) capable of adding, removing, and/or adapting the fuzzy rules and the fuzzy reference sets. The DSOFS background consists of a self-organizing neural structure with neuron relocation features which will develop a map of the input-output behavior. The relocation algorithm extends the topological ordering concept. Fuzzy rules (neurons) are dynamically added or released while the neural structure learns the pattern. The DSOFS advantages are the automatic synthesis and the possibility of parallel implementation. A high adaptation speed and a reduced number of neurons is needed in order to keep errors under some limits. The computer simulation results are presented in a nonlinear systems modelling application.

Crystal structure and hydrogen-bonding patterns in 5-fluoro-cytosinium picrate.

PubMed

Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D

2017-03-01

In the crystal structure of the title compound, 5-fluoro-cytosinium picrate, C 4 H 5 FN 3 O + ·C 6 H 2 N 3 O 7 - , one N heteroatom of the 5-fluoro-cytosine (5FC) ring is protonated. The 5FC ring forms a dihedral angle of 19.97 (11)° with the ring of the picrate (PA - ) anion. In the crystal, the 5FC + cation inter-acts with the PA - anion through three-centre N-H⋯O hydrogen bonds, forming two conjoined rings having R 2 1 (6) and R 1 2 (6) motifs, and is extended by N-H⋯O hydrogen bonds and C-H⋯O inter-actions into a two-dimensional sheet structure lying parallel to (001). Also present in the crystal structure are weak C-F⋯π inter-actions.

A Soft Parallel Kinematic Mechanism.

PubMed

White, Edward L; Case, Jennifer C; Kramer-Bottiglio, Rebecca

2018-02-01

In this article, we describe a novel holonomic soft robotic structure based on a parallel kinematic mechanism. The design is based on the Stewart platform, which uses six sensors and actuators to achieve full six-degree-of-freedom motion. Our design is much less complex than a traditional platform, since it replaces the 12 spherical and universal joints found in a traditional Stewart platform with a single highly deformable elastomer body and flexible actuators. This reduces the total number of parts in the system and simplifies the assembly process. Actuation is achieved through coiled-shape memory alloy actuators. State observation and feedback is accomplished through the use of capacitive elastomer strain gauges. The main structural element is an elastomer joint that provides antagonistic force. We report the response of the actuators and sensors individually, then report the response of the complete assembly. We show that the completed robotic system is able to achieve full position control, and we discuss the limitations associated with using responsive material actuators. We believe that control demonstrated on a single body in this work could be extended to chains of such bodies to create complex soft robots.

Cloud computing-based TagSNP selection algorithm for human genome data.

PubMed

Hung, Che-Lun; Chen, Wen-Pei; Hua, Guan-Jie; Zheng, Huiru; Tsai, Suh-Jen Jane; Lin, Yaw-Ling

2015-01-05

Single nucleotide polymorphisms (SNPs) play a fundamental role in human genetic variation and are used in medical diagnostics, phylogeny construction, and drug design. They provide the highest-resolution genetic fingerprint for identifying disease associations and human features. Haplotypes are regions of linked genetic variants that are closely spaced on the genome and tend to be inherited together. Genetics research has revealed SNPs within certain haplotype blocks that introduce few distinct common haplotypes into most of the population. Haplotype block structures are used in association-based methods to map disease genes. In this paper, we propose an efficient algorithm for identifying haplotype blocks in the genome. In chromosomal haplotype data retrieved from the HapMap project website, the proposed algorithm identified longer haplotype blocks than an existing algorithm. To enhance its performance, we extended the proposed algorithm into a parallel algorithm that copies data in parallel via the Hadoop MapReduce framework. The proposed MapReduce-paralleled combinatorial algorithm performed well on real-world data obtained from the HapMap dataset; the improvement in computational efficiency was proportional to the number of processors used.

Cloud Computing-Based TagSNP Selection Algorithm for Human Genome Data

PubMed Central

Hung, Che-Lun; Chen, Wen-Pei; Hua, Guan-Jie; Zheng, Huiru; Tsai, Suh-Jen Jane; Lin, Yaw-Ling

2015-01-01

Single nucleotide polymorphisms (SNPs) play a fundamental role in human genetic variation and are used in medical diagnostics, phylogeny construction, and drug design. They provide the highest-resolution genetic fingerprint for identifying disease associations and human features. Haplotypes are regions of linked genetic variants that are closely spaced on the genome and tend to be inherited together. Genetics research has revealed SNPs within certain haplotype blocks that introduce few distinct common haplotypes into most of the population. Haplotype block structures are used in association-based methods to map disease genes. In this paper, we propose an efficient algorithm for identifying haplotype blocks in the genome. In chromosomal haplotype data retrieved from the HapMap project website, the proposed algorithm identified longer haplotype blocks than an existing algorithm. To enhance its performance, we extended the proposed algorithm into a parallel algorithm that copies data in parallel via the Hadoop MapReduce framework. The proposed MapReduce-paralleled combinatorial algorithm performed well on real-world data obtained from the HapMap dataset; the improvement in computational efficiency was proportional to the number of processors used. PMID:25569088

A second polymorph of catena-poly[[(1,10-phenanthroline-κ2 N,N′)copper(II)]-di-μ-thio­cyanato-κ2 N:S;κ2 S:N

PubMed Central

Zhang, Shi-Shen; Chen, Li-Jiang; Han, Yi-Feng

2011-01-01

In the title coordination polymer, [Cu(NCS)2(C12H8N2)]n, the CuII atom is situated on a twofold rotation axis and is coordinated by two N atoms from the bidentate 1,10-phenanthroline ligand and four thio­cyanate groups to confer a CuN4S2 octa­hedral geometry and resulting in a layer structure extending parallel to (100). PMID:21753934

Multiloop Manual Control of Dynamic Systems

NASA Technical Reports Server (NTRS)

Hess, R. A.; Mcnally, B. D.

1984-01-01

Human interaction with a simple, multiloop dynamic system in which the human's activity was systematically varied by changing the levels of automation was studied. The control loop structure resulting from the task definition parallels that for any multiloop manual control system, is considered a sterotype. Simple models of the human in the task, and upon extending a technique for describing the manner in which the human subjectively quantifies his opinion of task difficulty were developed. A man in the loop simulation which provides data to support and direct the analytical effort is presented.

Tunnel magnetoresistance of ferrocene molecules

NASA Astrophysics Data System (ADS)

Matsuura, Yukihito

2018-01-01

The spin transport in ferrocene molecules has been examined by using the nonequilibrium Green's function formalism with density functional theory. The ferrocene molecules were sandwiched between the two nickel electrodes in a parallel magnetic configuration, which enhanced the current in comparison with that in an antiparallel spin state and resulting in tunnel magnetoresistance (TMR). The current, having an opposite spin state to that of the ferromagnetic electrode, was the main channel for electron transport. In addition, it became clear that ferrocenylene molecules, having a fulvalene structure with an extended π-conjugation, enhanced the TMR effect.

ORCA Project: Research on high-performance parallel computer programming environments. Final report, 1 Apr-31 Mar 90

DOE Office of Scientific and Technical Information (OSTI.GOV)

Snyder, L.; Notkin, D.; Adams, L.

1990-03-31

This task relates to research on programming massively parallel computers. Previous work on the Ensamble concept of programming was extended and investigation into nonshared memory models of parallel computation was undertaken. Previous work on the Ensamble concept defined a set of programming abstractions and was used to organize the programming task into three distinct levels; Composition of machine instruction, composition of processes, and composition of phases. It was applied to shared memory models of computations. During the present research period, these concepts were extended to nonshared memory models. During the present research period, one Ph D. thesis was completed, onemore » book chapter, and six conference proceedings were published.« less

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Adding Data Management Services to Parallel File Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandt, Scott

2015-03-04

The objective of this project, called DAMASC for “Data Management in Scientific Computing”, is to coalesce data management with parallel file system management to present a declarative interface to scientists for managing, querying, and analyzing extremely large data sets efficiently and predictably. Managing extremely large data sets is a key challenge of exascale computing. The overhead, energy, and cost of moving massive volumes of data demand designs where computation is close to storage. In current architectures, compute/analysis clusters access data in a physically separate parallel file system and largely leave it scientist to reduce data movement. Over the past decadesmore » the high-end computing community has adopted middleware with multiple layers of abstractions and specialized file formats such as NetCDF-4 and HDF5. These abstractions provide a limited set of high-level data processing functions, but have inherent functionality and performance limitations: middleware that provides access to the highly structured contents of scientific data files stored in the (unstructured) file systems can only optimize to the extent that file system interfaces permit; the highly structured formats of these files often impedes native file system performance optimizations. We are developing Damasc, an enhanced high-performance file system with native rich data management services. Damasc will enable efficient queries and updates over files stored in their native byte-stream format while retaining the inherent performance of file system data storage via declarative queries and updates over views of underlying files. Damasc has four key benefits for the development of data-intensive scientific code: (1) applications can use important data-management services, such as declarative queries, views, and provenance tracking, that are currently available only within database systems; (2) the use of these services becomes easier, as they are provided within a familiar file-based ecosystem; (3) common optimizations, e.g., indexing and caching, are readily supported across several file formats, avoiding effort duplication; and (4) performance improves significantly, as data processing is integrated more tightly with data storage. Our key contributions are: SciHadoop which explores changes to MapReduce assumption by taking advantage of semantics of structured data while preserving MapReduce’s failure and resource management; DataMods which extends common abstractions of parallel file systems so they become programmable such that they can be extended to natively support a variety of data models and can be hooked into emerging distributed runtimes such as Stanford’s Legion; and Miso which combines Hadoop and relational data warehousing to minimize time to insight, taking into account the overhead of ingesting data into data warehousing.« less

Structural and Biophysical Analysis of BST-2/Tetherin Ectodomains Reveals an Evolutionary Conserved Design to Inhibit Virus Release

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swiecki, M.; Allaire, M.; Scheaffer, S.

2011-01-28

BST-2/tetherin is a host antiviral molecule that functions to potently inhibit the release of enveloped viruses from infected cells. In return, viruses have evolved antagonists to this activity. BST-2 traps budding virions by using two separate membrane-anchoring regions that simultaneously incorporate into the host and viral membranes. Here, we detailed the structural and biophysical properties of the full-length BST-2 ectodomain, which spans the two membrane anchors. The 1.6-{angstrom} crystal structure of the complete mouse BST-2 ectodomain reveals an {approx}145-{angstrom} parallel dimer in an extended {alpha}-helix conformation that predominantly forms a coiled coil bridged by three intermolecular disulfides that are requiredmore » for stability. Sequence analysis in the context of the structure revealed an evolutionarily conserved design that destabilizes the coiled coil, resulting in a labile superstructure, as evidenced by solution x-ray scattering displaying bent conformations spanning 150 and 180 {angstrom} for the mouse and human BST-2 ectodomains, respectively. Additionally, crystal packing analysis revealed possible curvature-sensing tetrameric structures that may aid in proper placement of BST-2 during the genesis of viral progeny. Overall, this extended coiled-coil structure with inherent plasticity is undoubtedly necessary to accommodate the dynamics of viral budding while ensuring separation of the anchors.« less

Final Report - High-Order Spectral Volume Method for the Navier-Stokes Equations On Unstructured Tetrahedral Grids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Z J

2012-12-06

The overriding objective for this project is to develop an efficient and accurate method for capturing strong discontinuities and fine smooth flow structures of disparate length scales with unstructured grids, and demonstrate its potentials for problems relevant to DOE. More specifically, we plan to achieve the following objectives: 1. Extend the SV method to three dimensions, and develop a fourth-order accurate SV scheme for tetrahedral grids. Optimize the SV partition by minimizing a form of the Lebesgue constant. Verify the order of accuracy using the scalar conservation laws with an analytical solution; 2. Extend the SV method to Navier-Stokes equationsmore » for the simulation of viscous flow problems. Two promising approaches to compute the viscous fluxes will be tested and analyzed; 3. Parallelize the 3D viscous SV flow solver using domain decomposition and message passing. Optimize the cache performance of the flow solver by designing data structures minimizing data access times; 4. Demonstrate the SV method with a wide range of flow problems including both discontinuities and complex smooth structures. The objectives remain the same as those outlines in the original proposal. We anticipate no technical obstacles in meeting these objectives.« less

Distinct spinning patterns gain differentiated loading tolerance of silk thread anchorages in spiders with different ecology.

PubMed

Wolff, Jonas O; van der Meijden, Arie; Herberstein, Marie E

2017-07-26

Building behaviour in animals extends biological functions beyond bodies. Many studies have emphasized the role of behavioural programmes, physiology and extrinsic factors for the structure and function of buildings. Structure attachments associated with animal constructions offer yet unrealized research opportunities. Spiders build a variety of one- to three-dimensional structures from silk fibres. The evolution of economic web shapes as a key for ecological success in spiders has been related to the emergence of high performance silks and thread coating glues. However, the role of thread anchorages has been widely neglected in those models. Here, we show that orb-web (Araneidae) and hunting spiders (Sparassidae) use different silk application patterns that determine the structure and robustness of the joint in silk thread anchorages. Silk anchorages of orb-web spiders show a greater robustness against different loading situations, whereas the silk anchorages of hunting spiders have their highest pull-off resistance when loaded parallel to the substrate along the direction of dragline spinning. This suggests that the behavioural 'printing' of silk into attachment discs along with spinneret morphology was a prerequisite for the evolution of extended silk use in a three-dimensional space. This highlights the ecological role of attachments in the evolution of animal architectures. © 2017 The Author(s).

Extended molecular dynamics of a c-kit promoter quadruplex

PubMed Central

Islam, Barira; Stadlbauer, Petr; Krepl, Miroslav; Koca, Jaroslav; Neidle, Stephen; Haider, Shozeb; Sponer, Jiri

2015-01-01

The 22-mer c-kit promoter sequence folds into a parallel-stranded quadruplex with a unique structure, which has been elucidated by crystallographic and NMR methods and shows a high degree of structural conservation. We have carried out a series of extended (up to 10 μs long, ∼50 μs in total) molecular dynamics simulations to explore conformational stability and loop dynamics of this quadruplex. Unfolding no-salt simulations are consistent with a multi-pathway model of quadruplex folding and identify the single-nucleotide propeller loops as the most fragile part of the quadruplex. Thus, formation of propeller loops represents a peculiar atomistic aspect of quadruplex folding. Unbiased simulations reveal μs-scale transitions in the loops, which emphasizes the need for extended simulations in studies of quadruplex loops. We identify ion binding in the loops which may contribute to quadruplex stability. The long lateral-propeller loop is internally very stable but extensively fluctuates as a rigid entity. It creates a size-adaptable cleft between the loop and the stem, which can facilitate ligand binding. The stability gain by forming the internal network of GA base pairs and stacks of this loop may be dictating which of the many possible quadruplex topologies is observed in the ground state by this promoter quadruplex. PMID:26245347

CSM parallel structural methods research

NASA Technical Reports Server (NTRS)

Storaasli, Olaf O.

1989-01-01

Parallel structural methods, research team activities, advanced architecture computers for parallel computational structural mechanics (CSM) research, the FLEX/32 multicomputer, a parallel structural analyses testbed, blade-stiffened aluminum panel with a circular cutout and the dynamic characteristics of a 60 meter, 54-bay, 3-longeron deployable truss beam are among the topics discussed.

Four highly pseudosymmetric and/or twinned structures of d(CGCGCG) 2 extend the repertoire of crystal structures of Z-DNA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Zhipu; Dauter, Zbigniew; Gilski, Miroslaw

DNA oligomer duplexes containing alternating cytosines and guanines in their sequences tend to form left-handed helices of the Z-DNA type, with the sugar and phosphate backbone in a zigzag conformation and a helical repeat of two successive nucleotides. Z-DNA duplexes usually crystallize as hexagonally arranged parallel helical tubes, with various relative orientations and translation of neighboring duplexes. Four novel high-resolution crystal structures of d(CGCGCG) 2duplexes are described here. They are characterized by a high degree of pseudosymmetry and/or twinning, with three or four independent duplexes differently oriented in a monoclinicP2 1lattice of hexagonal metric. The various twinning criteria give somewhatmore » conflicting indications in these complicated cases of crystal pathology. The details of molecular packing in these crystal structures are compared with other known crystal forms of Z-DNA.« less

Redetermination of 2-methyl-4-nitro­pyridine N-oxide

PubMed Central

Peukert, Max; Seichter, Wilhelm; Weber, Edwin

2014-01-01

An improved crystal structure of the title compound, C6H6N2O3, is reported. The structure, previously solved [Li et al. (1987 ▶). Jiegou Huaxue (Chin. J. Struct. Chem.), 6, 20–24] in the ortho­rhom­bic space group Pca21 and refined to R = 0.067, has been solved in the ortho­rhom­bic space group Pbcm with data of enhanced quality, giving an improved structure (R = 0.0485). The mol­ecule adopts a planar conformation with all atoms lying on a mirror plane. The crystal structure is composed of mol­ecular sheets extending parallel to the ab plane and connected via C—H⋯O contacts involving ring H atoms and O atoms of the N-oxide and nitro groups, while van der Waals forces consolidate the stacking of the layers. PMID:24826136

Methods for controlling pore morphology in aerogels using electric fields and products thereof

DOE Office of Scientific and Technical Information (OSTI.GOV)

Worsley, Marcus A.; Baumann, Theodore F.; Satcher, Jr., Joe H.

In one embodiment, an aerogel or xerogel includes column structures of a material having minor pores therein and major pores devoid of the material positioned between the column structures, where longitudinal axes of the major pores are substantially parallel to one another. In another embodiment, a method includes heating a sol including aerogel or xerogel precursor materials to cause gelation thereof to form an aerogel or xerogel and exposing the heated sol to an electric field, wherein the electric field causes orientation of a microstructure of the sol during gelation, which is retained by the aerogel or xerogel. In onemore » approach, an aerogel has elongated pores extending between a material arranged in column structures having structural characteristics of being formed from a sol exposed to an electric field that causes orientation of a microstructure of the sol during gelation which is retained by the elongated pores of the aerogel.« less

Crystal structure and hydrogen-bonding patterns in 5-fluoro­cytosinium picrate

PubMed Central

Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.

2017-01-01

In the crystal structure of the title compound, 5-fluoro­cytosinium picrate, C4H5FN3O+·C6H2N3O7 −, one N heteroatom of the 5-fluoro­cytosine (5FC) ring is protonated. The 5FC ring forms a dihedral angle of 19.97 (11)° with the ring of the picrate (PA−) anion. In the crystal, the 5FC+ cation inter­acts with the PA− anion through three-centre N—H⋯O hydrogen bonds, forming two conjoined rings having R 2 1(6) and R 1 2(6) motifs, and is extended by N—H⋯O hydrogen bonds and C—H⋯O inter­actions into a two-dimensional sheet structure lying parallel to (001). Also present in the crystal structure are weak C—F⋯π inter­actions. PMID:28316809

Crystal structure of the motor domain of a class-I myosin

PubMed Central

Kollmar, Martin; Dürrwang, Ulrike; Kliche, Werner; Manstein, Dietmar J.; Kull, F.Jon

2002-01-01

The crystal structure of the motor domain of Dictyostelium discoideum myosin-IE, a monomeric unconventional myosin, was determined. The crystallographic asymmetric unit contains four independently resolved molecules, highlighting regions that undergo large conformational changes. Differences are particularly pronounced in the actin binding region and the converter domain. The changes in position of the converter domain reflect movements both parallel to and perpendicular to the actin axis. The orientation of the converter domain is ∼30° further up than in other myosin structures, indicating that MyoE can produce a larger power stroke by rotating its lever arm through a larger angle. The role of extended loops near the actin-binding site is discussed in the context of cellular localization. The core regions of the motor domain are similar, and the structure reveals how that core is stabilized in the absence of an N-terminal SH3-like domain. PMID:12032065

Vacuum chamber for ion manipulation device

DOEpatents

Chen, Tsung-Chi; Tang, Keqi; Ibrahim, Yehia M; Smith, Richard D; Anderson, Gordon A; Baker, Erin M

2014-12-09

An ion manipulation method and device is disclosed. The device includes a pair of substantially parallel surfaces. An array of inner electrodes is contained within, and extends substantially along the length of, each parallel surface. The device includes a first outer array of electrodes and a second outer array of electrodes. Each outer array of electrodes is positioned on either side of the inner electrodes, and is contained within and extends substantially along the length of each parallel surface. A DC voltage is applied to the first and second outer array of electrodes. A RF voltage, with a superimposed electric field, is applied to the inner electrodes by applying the DC voltages to each electrode. Ions either move between the parallel surfaces within an ion confinement area or along paths in the direction of the electric field, or can be trapped in the ion confinement area. A predetermined number of pairs of surfaces are disposed in one or more chambers, forming a multiple-layer ion mobility cyclotron device.

Optimal cube-connected cube multiprocessors

NASA Technical Reports Server (NTRS)

Sun, Xian-He; Wu, Jie

1993-01-01

Many CFD (computational fluid dynamics) and other scientific applications can be partitioned into subproblems. However, in general the partitioned subproblems are very large. They demand high performance computing power themselves, and the solutions of the subproblems have to be combined at each time step. The cube-connect cube (CCCube) architecture is studied. The CCCube architecture is an extended hypercube structure with each node represented as a cube. It requires fewer physical links between nodes than the hypercube, and provides the same communication support as the hypercube does on many applications. The reduced physical links can be used to enhance the bandwidth of the remaining links and, therefore, enhance the overall performance. The concept and the method to obtain optimal CCCubes, which are the CCCubes with a minimum number of links under a given total number of nodes, are proposed. The superiority of optimal CCCubes over standard hypercubes was also shown in terms of the link usage in the embedding of a binomial tree. A useful computation structure based on a semi-binomial tree for divide-and-conquer type of parallel algorithms was identified. It was shown that this structure can be implemented in optimal CCCubes without performance degradation compared with regular hypercubes. The result presented should provide a useful approach to design of scientific parallel computers.

Principles of structure building in music, language and animal song

PubMed Central

Rohrmeier, Martin; Zuidema, Willem; Wiggins, Geraint A.; Scharff, Constance

2015-01-01

Human language, music and a variety of animal vocalizations constitute ways of sonic communication that exhibit remarkable structural complexity. While the complexities of language and possible parallels in animal communication have been discussed intensively, reflections on the complexity of music and animal song, and their comparisons, are underrepresented. In some ways, music and animal songs are more comparable to each other than to language as propositional semantics cannot be used as indicator of communicative success or wellformedness, and notions of grammaticality are less easily defined. This review brings together accounts of the principles of structure building in music and animal song. It relates them to corresponding models in formal language theory, the extended Chomsky hierarchy (CH), and their probabilistic counterparts. We further discuss common misunderstandings and shortcomings concerning the CH and suggest ways to move beyond. We discuss language, music and animal song in the context of their function and motivation and further integrate problems and issues that are less commonly addressed in the context of language, including continuous event spaces, features of sound and timbre, representation of temporality and interactions of multiple parallel feature streams. We discuss these aspects in the light of recent theoretical, cognitive, neuroscientific and modelling research in the domains of music, language and animal song. PMID:25646520

A Parallel Vector Machine for the PM Programming Language

NASA Astrophysics Data System (ADS)

Bellerby, Tim

2016-04-01

PM is a new programming language which aims to make the writing of computational geoscience models on parallel hardware accessible to scientists who are not themselves expert parallel programmers. It is based around the concept of communicating operators: language constructs that enable variables local to a single invocation of a parallelised loop to be viewed as if they were arrays spanning the entire loop domain. This mechanism enables different loop invocations (which may or may not be executing on different processors) to exchange information in a manner that extends the successful Communicating Sequential Processes idiom from single messages to collective communication. Communicating operators avoid the additional synchronisation mechanisms, such as atomic variables, required when programming using the Partitioned Global Address Space (PGAS) paradigm. Using a single loop invocation as the fundamental unit of concurrency enables PM to uniformly represent different levels of parallelism from vector operations through shared memory systems to distributed grids. This paper describes an implementation of PM based on a vectorised virtual machine. On a single processor node, concurrent operations are implemented using masked vector operations. Virtual machine instructions operate on vectors of values and may be unmasked, masked using a Boolean field, or masked using an array of active vector cell locations. Conditional structures (such as if-then-else or while statement implementations) calculate and apply masks to the operations they control. A shift in mask representation from Boolean to location-list occurs when active locations become sufficiently sparse. Parallel loops unfold data structures (or vectors of data structures for nested loops) into vectors of values that may additionally be distributed over multiple computational nodes and then split into micro-threads compatible with the size of the local cache. Inter-node communication is accomplished using standard OpenMP and MPI. Performance analyses of the PM vector machine, demonstrating its scaling properties with respect to domain size and the number of processor nodes will be presented for a range of hardware configurations. The PM software and language definition are being made available under unrestrictive MIT and Creative Commons Attribution licenses respectively: www.pm-lang.org.

Engineering shadows to fabricate optical metasurfaces.

PubMed

Nemiroski, Alex; Gonidec, Mathieu; Fox, Jerome M; Jean-Remy, Philip; Turnage, Evan; Whitesides, George M

2014-11-25

Optical metasurfaces-patterned arrays of plasmonic nanoantennas that enable the precise manipulation of light-matter interactions-are emerging as critical components in many nanophotonic materials, including planar metamaterials, chemical and biological sensors, and photovoltaics. The development of these materials has been slowed by the difficulty of efficiently fabricating patterns with the required combinations of intricate nanoscale structure, high areal density, and/or heterogeneous composition. One convenient strategy that enables parallel fabrication of periodic nanopatterns uses self-assembled colloidal monolayers as shadow masks; this method has, however, not been extended beyond a small set of simple patterns and, thus, has remained incompatible with the broad design requirements of metasurfaces. This paper demonstrates a technique-shadow-sphere lithography (SSL)-that uses sequential deposition from multiple angles through plasma-etched microspheres to expand the variety and complexity of structures accessible by colloidal masks. SSL harnesses the entire, relatively unexplored, space of shadow-derived shapes and-with custom software to guide multiangled deposition-contains sufficient degrees of freedom to (i) design and fabricate a wide variety of metasurfaces that incorporate complex structures with small feature sizes and multiple materials and (ii) generate, in parallel, thousands of variations of structures for high-throughput screening of new patterns that may yield unexpected optical spectra. This generalized approach to engineering shadows of spheres provides a new strategy for efficient prototyping and discovery of periodic metasurfaces.

The R package "sperrorest" : Parallelized spatial error estimation and variable importance assessment for geospatial machine learning

NASA Astrophysics Data System (ADS)

Schratz, Patrick; Herrmann, Tobias; Brenning, Alexander

2017-04-01

Computational and statistical prediction methods such as the support vector machine have gained popularity in remote-sensing applications in recent years and are often compared to more traditional approaches like maximum-likelihood classification. However, the accuracy assessment of such predictive models in a spatial context needs to account for the presence of spatial autocorrelation in geospatial data by using spatial cross-validation and bootstrap strategies instead of their now more widely used non-spatial equivalent. The R package sperrorest by A. Brenning [IEEE International Geoscience and Remote Sensing Symposium, 1, 374 (2012)] provides a generic interface for performing (spatial) cross-validation of any statistical or machine-learning technique available in R. Since spatial statistical models as well as flexible machine-learning algorithms can be computationally expensive, parallel computing strategies are required to perform cross-validation efficiently. The most recent major release of sperrorest therefore comes with two new features (aside from improved documentation): The first one is the parallelized version of sperrorest(), parsperrorest(). This function features two parallel modes to greatly speed up cross-validation runs. Both parallel modes are platform independent and provide progress information. par.mode = 1 relies on the pbapply package and calls interactively (depending on the platform) parallel::mclapply() or parallel::parApply() in the background. While forking is used on Unix-Systems, Windows systems use a cluster approach for parallel execution. par.mode = 2 uses the foreach package to perform parallelization. This method uses a different way of cluster parallelization than the parallel package does. In summary, the robustness of parsperrorest() is increased with the implementation of two independent parallel modes. A new way of partitioning the data in sperrorest is provided by partition.factor.cv(). This function gives the user the possibility to perform cross-validation at the level of some grouping structure. As an example, in remote sensing of agricultural land uses, pixels from the same field contain nearly identical information and will thus be jointly placed in either the test set or the training set. Other spatial sampling resampling strategies are already available and can be extended by the user.

Turbulent structure in low-concentration drag-reducing channel flows

NASA Technical Reports Server (NTRS)

Luchik, T. S.; Tiederman, W. G.

1988-01-01

A two-component laser-Doppler velocimeter was used to obtain simultaneous measurements of the velocity components parallel and normal to the wall in two fully developed well-mixed low-concentration drag-reducing channel flows and one turbulent channel flow. For the drag-reducing flows, the average time between bursts was found to increase. Although the basic structure of the fundamental momentum transport event is shown to be the same in these drag-reducing flows, the lower-threshold Reynolds-stress-producing motions were found to be damped, while the higher-threshold motions were not. It is suggested that some strong turbulent motions are needed to maintain extended polymer molecules, which produce a solution with properties that can damp lower threshold turbulence and thereby reduce viscous drag.

A FAST ITERATIVE METHOD FOR SOLVING THE EIKONAL EQUATION ON TETRAHEDRAL DOMAINS

PubMed Central

Fu, Zhisong; Kirby, Robert M.; Whitaker, Ross T.

2014-01-01

Generating numerical solutions to the eikonal equation and its many variations has a broad range of applications in both the natural and computational sciences. Efficient solvers on cutting-edge, parallel architectures require new algorithms that may not be theoretically optimal, but that are designed to allow asynchronous solution updates and have limited memory access patterns. This paper presents a parallel algorithm for solving the eikonal equation on fully unstructured tetrahedral meshes. The method is appropriate for the type of fine-grained parallelism found on modern massively-SIMD architectures such as graphics processors and takes into account the particular constraints and capabilities of these computing platforms. This work builds on previous work for solving these equations on triangle meshes; in this paper we adapt and extend previous two-dimensional strategies to accommodate three-dimensional, unstructured, tetrahedralized domains. These new developments include a local update strategy with data compaction for tetrahedral meshes that provides solutions on both serial and parallel architectures, with a generalization to inhomogeneous, anisotropic speed functions. We also propose two new update schemes, specialized to mitigate the natural data increase observed when moving to three dimensions, and the data structures necessary for efficiently mapping data to parallel SIMD processors in a way that maintains computational density. Finally, we present descriptions of the implementations for a single CPU, as well as multicore CPUs with shared memory and SIMD architectures, with comparative results against state-of-the-art eikonal solvers. PMID:25221418

Parallel computing techniques for rotorcraft aerodynamics

NASA Astrophysics Data System (ADS)

Ekici, Kivanc

The modification of unsteady three-dimensional Navier-Stokes codes for application on massively parallel and distributed computing environments is investigated. The Euler/Navier-Stokes code TURNS (Transonic Unsteady Rotor Navier-Stokes) was chosen as a test bed because of its wide use by universities and industry. For the efficient implementation of TURNS on parallel computing systems, two algorithmic changes are developed. First, main modifications to the implicit operator, Lower-Upper Symmetric Gauss Seidel (LU-SGS) originally used in TURNS, is performed. Second, application of an inexact Newton method, coupled with a Krylov subspace iterative method (Newton-Krylov method) is carried out. Both techniques have been tried previously for the Euler equations mode of the code. In this work, we have extended the methods to the Navier-Stokes mode. Several new implicit operators were tried because of convergence problems of traditional operators with the high cell aspect ratio (CAR) grids needed for viscous calculations on structured grids. Promising results for both Euler and Navier-Stokes cases are presented for these operators. For the efficient implementation of Newton-Krylov methods to the Navier-Stokes mode of TURNS, efficient preconditioners must be used. The parallel implicit operators used in the previous step are employed as preconditioners and the results are compared. The Message Passing Interface (MPI) protocol has been used because of its portability to various parallel architectures. It should be noted that the proposed methodology is general and can be applied to several other CFD codes (e.g. OVERFLOW).

Parallel Education and Defining the Fourth Sector.

ERIC Educational Resources Information Center

Chessell, Diana

1996-01-01

Parallel to the primary, secondary, postsecondary, and adult/community education sectors is education not associated with formal programs--learning in arts and cultural sites. The emergence of cultural and educational tourism is an opportunity for adult/community education to define itself by extending lifelong learning opportunities into parallel…

Computational and Experimental Characterization of Ribosomal DNA and RNA G-Quadruplexes

NASA Astrophysics Data System (ADS)

Cho, Samuel

DNA G-quadruplexes in human telomeres and gene promoters are being extensively studied for their role in controlling the growth of cancer cells. Recent studies strongly suggest that guanine (G)-rich genes encoding pre-ribosomal RNA (pre-rRNA) are a potential anticancer target through the inhibition of RNA polymerase I (Pol I) in ribosome biogenesis. However, the structures of ribosomal G-quadruplexes at atomic resolution are unknown, and very little biophysical characterization has been performed on them to date. Here, we have modeled two putative rDNA G-quadruplex structures, NUC 19P and NUC 23P, which we observe via circular dichroism (CD) spectroscopy to adopt a predominantly parallel topology, and their counterpart rRNA. To validate and refine the putative ribosomal G-quadruplex structures, we performed all-atom molecular dynamics (MD) simulations using the CHARMM36 force field in the presence and absence of stabilizing K + or Na + ions. We optimized the CHARMM36 force field K + parameters to be more consistent with quantum mechanical calculations (and the polarizable Drude model force field) so that the K + ion is predominantly in the G-quadruplex channel. Our MD simulations show that the rDNA G-quadruplex have more well-defined, predominantly parallel-topology structures than rRNA and NUC 19P is more structured than NUC 23P, which features extended loops. Our study demonstrates that they are both potential targets for the design of novel chemotherapeutics.

N,N′-Bis(3,5-dichloro­benzyl­idene)­ethane-1,2-diamine

PubMed Central

Fun, Hoong-Kun; Kia, Reza

2008-01-01

The mol­ecule of the title Schiff base compound, C16H12Cl4N2, lies across an inversion centre and adopts an E configuration with respect to the azomethine C=N bond. The imine groups are coplanar with the aromatic rings. Within the mol­ecule, the planar units are parallel but extend in opposite directions from the dimethyl­ene bridge. In the crystal structure, mol­ecules are linked together by inter­molecular C—H⋯Cl hydrogen bonds along the a axis. PMID:21580993

Extendability of parallel sections in vector bundles

NASA Astrophysics Data System (ADS)

Kirschner, Tim

2016-01-01

I address the following question: Given a differentiable manifold M, what are the open subsets U of M such that, for all vector bundles E over M and all linear connections ∇ on E, any ∇-parallel section in E defined on U extends to a ∇-parallel section in E defined on M? For simply connected manifolds M (among others) I describe the entirety of all such sets U which are, in addition, the complement of a C1 submanifold, boundary allowed, of M. This delivers a partial positive answer to a problem posed by Antonio J. Di Scala and Gianni Manno (2014). Furthermore, in case M is an open submanifold of Rn, n ≥ 2, I prove that the complement of U in M, not required to be a submanifold now, can have arbitrarily large n-dimensional Lebesgue measure.

Parallel computation with the force

NASA Technical Reports Server (NTRS)

Jordan, H. F.

1985-01-01

A methodology, called the force, supports the construction of programs to be executed in parallel by a force of processes. The number of processes in the force is unspecified, but potentially very large. The force idea is embodied in a set of macros which produce multiproceossor FORTRAN code and has been studied on two shared memory multiprocessors of fairly different character. The method has simplified the writing of highly parallel programs within a limited class of parallel algorithms and is being extended to cover a broader class. The individual parallel constructs which comprise the force methodology are discussed. Of central concern are their semantics, implementation on different architectures and performance implications.

Prosodic Structure as a Parallel to Musical Structure

PubMed Central

Heffner, Christopher C.; Slevc, L. Robert

2015-01-01

What structural properties do language and music share? Although early speculation identified a wide variety of possibilities, the literature has largely focused on the parallels between musical structure and syntactic structure. Here, we argue that parallels between musical structure and prosodic structure deserve more attention. We review the evidence for a link between musical and prosodic structure and find it to be strong. In fact, certain elements of prosodic structure may provide a parsimonious comparison with musical structure without sacrificing empirical findings related to the parallels between language and music. We then develop several predictions related to such a hypothesis. PMID:26733930

Automatic Generation of Directive-Based Parallel Programs for Shared Memory Parallel Systems

NASA Technical Reports Server (NTRS)

Jin, Hao-Qiang; Yan, Jerry; Frumkin, Michael

2000-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. As great progress was made in hardware and software technologies, performance of parallel programs with compiler directives has demonstrated large improvement. The introduction of OpenMP directives, the industrial standard for shared-memory programming, has minimized the issue of portability. Due to its ease of programming and its good performance, the technique has become very popular. In this study, we have extended CAPTools, a computer-aided parallelization toolkit, to automatically generate directive-based, OpenMP, parallel programs. We outline techniques used in the implementation of the tool and present test results on the NAS parallel benchmarks and ARC3D, a CFD application. This work demonstrates the great potential of using computer-aided tools to quickly port parallel programs and also achieve good performance.

Optimizing Irregular Applications for Energy and Performance on the Tilera Many-core Architecture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chavarría-Miranda, Daniel; Panyala, Ajay R.; Halappanavar, Mahantesh

Optimizing applications simultaneously for energy and performance is a complex problem. High performance, parallel, irregular applications are notoriously hard to optimize due to their data-dependent memory accesses, lack of structured locality and complex data structures and code patterns. Irregular kernels are growing in importance in applications such as machine learning, graph analytics and combinatorial scientific computing. Performance- and energy-efficient implementation of these kernels on modern, energy efficient, multicore and many-core platforms is therefore an important and challenging problem. We present results from optimizing two irregular applications { the Louvain method for community detection (Grappolo), and high-performance conjugate gradient (HPCCG) {more » on the Tilera many-core system. We have significantly extended MIT's OpenTuner auto-tuning framework to conduct a detailed study of platform-independent and platform-specific optimizations to improve performance as well as reduce total energy consumption. We explore the optimization design space along three dimensions: memory layout schemes, compiler-based code transformations, and optimization of parallel loop schedules. Using auto-tuning, we demonstrate whole node energy savings of up to 41% relative to a baseline instantiation, and up to 31% relative to manually optimized variants.« less

Multispacecraft study of shock-flux rope interaction

NASA Astrophysics Data System (ADS)

Blanco-Cano, Xochitl; Burgess, David; Sundberg, Torbjorn; Kajdic, Primoz

2017-04-01

Interplanetary (IP) shocks can be driven in the solar wind by fast coronal mass ejections. These shocks can accelerate particles near the Sun and through the heliosphere, being associated to solar energetic particle (SEP) and energetic storm particle (ESP) events. IP shocks can interact with structures in the solar wind, and with planetary magnetospheres. In this study we show how the properties of an IP shock change when it interacts with a medium scale flux rope (FR) like structure. We use data measurements from CLUSTER, WIND and ACE. These three spacecraft observed the shock-FR interaction at different stages of its evolution. We find that the shock-FR interaction locally changes the shock geometry, affecting ion injection processes, and the upstream and downstream regions. While WIND and ACE observed a quasi-perpendicular shock, CLUSTER crossed a quasi-parallel shock and a foreshock with a variety of ion distributions. The complexity of the ion foreshock can be explained by the dynamics of the shock transitioning from quasi-perpendicular to quasi-parallel, and the geometry of the magnetic field around the flux rope. Interactions such as the one we discuss can occur often along the extended IP shock fronts, and hence their importance towards a better understanding of shock acceleration.

Crystal structure of BaMn2(AsO4)2 containing discrete [Mn4O18]28- units.

PubMed

Alcantar, Salvador; Ledbetter, Hollis R; Ranmohotti, Kulugammana G S

2017-12-01

In our attempt to search for mixed alkaline-earth and transition metal arsenates, the title compound, barium dimanganese(II) bis-(arsenate), has been synthesized by employing a high-temperature RbCl flux. The crystal structure of BaMn 2 (AsO 4 ) 2 is made up of MnO 6 octa-hedra and AsO 4 tetra-hedra assembled by sharing corners and edges into infinite slabs with composition [Mn 2 (AsO 4 ) 2 ] 2- that extend parallel to the ab plane. The barium cations reside between parallel slabs maintaining the inter-slab connectivity through coordination to eight oxygen anions. The layered anionic framework comprises weakly inter-acting [Mn 4 O 18 ] 28- tetra-meric units. In each tetra-mer, the manganese(II) cations are in a planar arrangement related by a center of inversion. Within the slabs, the tetra-meric units are separated from each other by 6.614 (2) Å (Mn⋯Mn distances). The title compound has isostructural analogues amongst synthetic Sr M 2 ( X O 4 ) 2 compounds with M = Ni, Co, and X = As, P.

The correlation of 2D-resistivity and magnetic methods in fault verification at northern Sumatra, Indonesia

NASA Astrophysics Data System (ADS)

Kamaruddin, Nur Aminuda; Saad, Rosli; Nordiana, M. M.; Azwin, I. N.

2015-04-01

The Great Sumatra Fault system was split into two sub-parallel lines or segments at the Northern Sumatra. This event is one of the impacts of powerful earthquakes that hit Sumatra Island especially one that occurred in 2004. These two sub-parallel segments known as Aceh and Seulimeum fault. The study is focused on the Seulimeum fault and two geophysical methods chosen aimed to compare and verified the result obtained respectively. 2-D resistivity method is a common geophysical method used in determination of near surface structures such as faults, cavities, voids and sinkholes. Meanwhile, the magnetic method often chosen to delineate subsurface structures, determine depth of magnetic source bodies and possibly sediment thickness. Three survey lines of resistivity method and randomly magnetic stations were carried out covering Krueng district. The resistivity data processed using Res2Dinv and result presented using Surfer software. The fault identified by the contrast of low and high resistivity value. Meanwhile, the magnetic data were presented in magnetic residual contour map and the extended fault system is suspected represent by the contrast value of the magnetic anomalies. Within suspected fault zone, the results of resistivity are tally with magnetic result.

GSHR-Tree: a spatial index tree based on dynamic spatial slot and hash table in grid environments

NASA Astrophysics Data System (ADS)

Chen, Zhanlong; Wu, Xin-cai; Wu, Liang

2008-12-01

Computation Grids enable the coordinated sharing of large-scale distributed heterogeneous computing resources that can be used to solve computationally intensive problems in science, engineering, and commerce. Grid spatial applications are made possible by high-speed networks and a new generation of Grid middleware that resides between networks and traditional GIS applications. The integration of the multi-sources and heterogeneous spatial information and the management of the distributed spatial resources and the sharing and cooperative of the spatial data and Grid services are the key problems to resolve in the development of the Grid GIS. The performance of the spatial index mechanism is the key technology of the Grid GIS and spatial database affects the holistic performance of the GIS in Grid Environments. In order to improve the efficiency of parallel processing of a spatial mass data under the distributed parallel computing grid environment, this paper presents a new grid slot hash parallel spatial index GSHR-Tree structure established in the parallel spatial indexing mechanism. Based on the hash table and dynamic spatial slot, this paper has improved the structure of the classical parallel R tree index. The GSHR-Tree index makes full use of the good qualities of R-Tree and hash data structure. This paper has constructed a new parallel spatial index that can meet the needs of parallel grid computing about the magnanimous spatial data in the distributed network. This arithmetic splits space in to multi-slots by multiplying and reverting and maps these slots to sites in distributed and parallel system. Each sites constructs the spatial objects in its spatial slot into an R tree. On the basis of this tree structure, the index data was distributed among multiple nodes in the grid networks by using large node R-tree method. The unbalance during process can be quickly adjusted by means of a dynamical adjusting algorithm. This tree structure has considered the distributed operation, reduplication operation transfer operation of spatial index in the grid environment. The design of GSHR-Tree has ensured the performance of the load balance in the parallel computation. This tree structure is fit for the parallel process of the spatial information in the distributed network environments. Instead of spatial object's recursive comparison where original R tree has been used, the algorithm builds the spatial index by applying binary code operation in which computer runs more efficiently, and extended dynamic hash code for bit comparison. In GSHR-Tree, a new server is assigned to the network whenever a split of a full node is required. We describe a more flexible allocation protocol which copes with a temporary shortage of storage resources. It uses a distributed balanced binary spatial tree that scales with insertions to potentially any number of storage servers through splits of the overloaded ones. The application manipulates the GSHR-Tree structure from a node in the grid environment. The node addresses the tree through its image that the splits can make outdated. This may generate addressing errors, solved by the forwarding among the servers. In this paper, a spatial index data distribution algorithm that limits the number of servers has been proposed. We improve the storage utilization at the cost of additional messages. The structure of GSHR-Tree is believed that the scheme of this grid spatial index should fit the needs of new applications using endlessly larger sets of spatial data. Our proposal constitutes a flexible storage allocation method for a distributed spatial index. The insertion policy can be tuned dynamically to cope with periods of storage shortage. In such cases storage balancing should be favored for better space utilization, at the price of extra message exchanges between servers. This structure makes a compromise in the updating of the duplicated index and the transformation of the spatial index data. Meeting the needs of the grid computing, GSHRTree has a flexible structure in order to satisfy new needs in the future. The GSHR-Tree provides the R-tree capabilities for large spatial datasets stored over interconnected servers. The analysis, including the experiments, confirmed the efficiency of our design choices. The scheme should fit the needs of new applications of spatial data, using endlessly larger datasets. Using the system response time of the parallel processing of spatial scope query algorithm as the performance evaluation factor, According to the result of the simulated the experiments, GSHR-Tree is performed to prove the reasonable design and the high performance of the indexing structure that the paper presented.

Extending Strong Scaling of Quantum Monte Carlo to the Exascale

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew; Luo, Ye; Romero, Nichols; Kent, Paul

Quantum Monte Carlo is one of the most accurate and most computationally expensive methods for solving the electronic structure problem. In spite of its significant computational expense, its massively parallel nature is ideally suited to petascale computers which have enabled a wide range of applications to relatively large molecular and extended systems. Exascale capabilities have the potential to enable the application of QMC to significantly larger systems, capturing much of the complexity of real materials such as defects and impurities. However, both memory and computational demands will require significant changes to current algorithms to realize this possibility. This talk will detail both the causes of the problem and potential solutions. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corp, a wholly owned subsidiary of Lockheed Martin Corp, for the US Department of Energys National Nuclear Security Administration under contract DE-AC04-94AL85000.

Vested Interest theory and disaster preparedness.

PubMed

Miller, Claude H; Adame, Bradley J; Moore, Scott D

2013-01-01

Three studies were designed to extend a combination of vested interest theory (VI) and the extended parallel process model of fear appeals (EPPM) to provide formative research for creating more effective disaster preparedness social action campaigns. The aim was to develop an effective VI scale for assessing individual awareness and 'vestedness' relevant to disaster preparedness. Typical preparedness behaviours are discussed with emphasis on earthquakes and tornados in particular. Brief overviews of VI and the EPPM are offered, and findings are presented from three studies (one dealing with earthquakes, and two with tornados) conducted to determine the factor structure of the key VI components involved, and to develop and test subscales derived from the two theories. The paper finishes with a discussion of future research needs and suggestions on how the new subscales may be applied in the design and execution of more effective disaster preparedness campaigns. © 2013 The Author(s). Journal compilation © Overseas Development Institute, 2013.

HPCC Methodologies for Structural Design and Analysis on Parallel and Distributed Computing Platforms

NASA Technical Reports Server (NTRS)

Farhat, Charbel

1998-01-01

In this grant, we have proposed a three-year research effort focused on developing High Performance Computation and Communication (HPCC) methodologies for structural analysis on parallel processors and clusters of workstations, with emphasis on reducing the structural design cycle time. Besides consolidating and further improving the FETI solver technology to address plate and shell structures, we have proposed to tackle the following design related issues: (a) parallel coupling and assembly of independently designed and analyzed three-dimensional substructures with non-matching interfaces, (b) fast and smart parallel re-analysis of a given structure after it has undergone design modifications, (c) parallel evaluation of sensitivity operators (derivatives) for design optimization, and (d) fast parallel analysis of mildly nonlinear structures. While our proposal was accepted, support was provided only for one year.

Soliton interactions and complexes for coupled nonlinear Schrödinger equations.

PubMed

Jiang, Yan; Tian, Bo; Liu, Wen-Jun; Sun, Kun; Li, Min; Wang, Pan

2012-03-01

Under investigation in this paper are the coupled nonlinear Schrödinger (CNLS) equations, which can be used to govern the optical-soliton propagation and interaction in such optical media as the multimode fibers, fiber arrays, and birefringent fibers. By taking the 3-CNLS equations as an example for the N-CNLS ones (N≥3), we derive the analytic mixed-type two- and three-soliton solutions in more general forms than those obtained in the previous studies with the Hirota method and symbolic computation. With the choice of parameters for those soliton solutions, soliton interactions and complexes are investigated through the asymptotic and graphic analysis. Soliton interactions and complexes with the bound dark solitons in a mode or two modes are observed, including that (i) the two bright solitons display the breatherlike structures while the two dark ones stay parallel, (ii) the two bright and dark solitons all stay parallel, and (iii) the states of the bound solitons change from the breatherlike structures to the parallel one even with the distance between those solitons smaller than that before the interaction with the regular one soliton. Asymptotic analysis is also used to investigate the elastic and inelastic interactions between the bound solitons and the regular one soliton. Furthermore, some discussions are extended to the N-CNLS equations (N>3). Our results might be helpful in such applications as the soliton switch, optical computing, and soliton amplification in the nonlinear optics.

Understanding decimal proportions: discrete representations, parallel access, and privileged processing of zero.

PubMed

Varma, Sashank; Karl, Stacy R

2013-05-01

Much of the research on mathematical cognition has focused on the numbers 1, 2, 3, 4, 5, 6, 7, 8, and 9, with considerably less attention paid to more abstract number classes. The current research investigated how people understand decimal proportions--rational numbers between 0 and 1 expressed in the place-value symbol system. The results demonstrate that proportions are represented as discrete structures and processed in parallel. There was a semantic interference effect: When understanding a proportion expression (e.g., "0.29"), both the correct proportion referent (e.g., 0.29) and the incorrect natural number referent (e.g., 29) corresponding to the visually similar natural number expression (e.g., "29") are accessed in parallel, and when these referents lead to conflicting judgments, performance slows. There was also a syntactic interference effect, generalizing the unit-decade compatibility effect for natural numbers: When comparing two proportions, their tenths and hundredths components are processed in parallel, and when the different components lead to conflicting judgments, performance slows. The results also reveal that zero decimals--proportions ending in zero--serve multiple cognitive functions, including eliminating semantic interference and speeding processing. The current research also extends the distance, semantic congruence, and SNARC effects from natural numbers to decimal proportions. These findings inform how people understand the place-value symbol system, and the mental implementation of mathematical symbol systems more generally. Copyright © 2013 Elsevier Inc. All rights reserved.

Transport of cosmic-ray protons in intermittent heliospheric turbulence: Model and simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alouani-Bibi, Fathallah; Le Roux, Jakobus A., E-mail: fb0006@uah.edu

The transport of charged energetic particles in the presence of strong intermittent heliospheric turbulence is computationally analyzed based on known properties of the interplanetary magnetic field and solar wind plasma at 1 astronomical unit. The turbulence is assumed to be static, composite, and quasi-three-dimensional with a varying energy distribution between a one-dimensional Alfvénic (slab) and a structured two-dimensional component. The spatial fluctuations of the turbulent magnetic field are modeled either as homogeneous with a Gaussian probability distribution function (PDF), or as intermittent on large and small scales with a q-Gaussian PDF. Simulations showed that energetic particle diffusion coefficients both parallelmore » and perpendicular to the background magnetic field are significantly affected by intermittency in the turbulence. This effect is especially strong for parallel transport where for large-scale intermittency results show an extended phase of subdiffusive parallel transport during which cross-field transport diffusion dominates. The effects of intermittency are found to depend on particle rigidity and the fraction of slab energy in the turbulence, yielding a perpendicular to parallel mean free path ratio close to 1 for large-scale intermittency. Investigation of higher order transport moments (kurtosis) indicates that non-Gaussian statistical properties of the intermittent turbulent magnetic field are present in the parallel transport, especially for low rigidity particles at all times.« less

Nanohashtag structures based on carbon nanotubes and molecular linkers

NASA Astrophysics Data System (ADS)

Frye, Connor W.; Rybolt, Thomas R.

2018-03-01

Molecular mechanics was used to study the noncovalent interactions between single-walled carbon nanotubes and molecular linkers. Groups of nanotubes have the tendency to form tight, parallel bundles (||||). Molecular linkers were introduced into our models to stabilize nanostructures with carbon nanotubes held in perpendicular orientations. Molecular mechanics makes it possible to estimate the strength of noncovalent interactions holding these structures together and to calculate the overall binding energy of the structures. A set of linkers were designed and built around a 1,3,5,7-cyclooctatetraene tether with two corannulene containing pincers that extend in opposite directions from the central cyclooctatetraene portion. Each pincer consists of a pairs of "arms." These molecular linkers were modified so that the "hand" portions of each pair of "arms" could close together to grab and hold two carbon nanotubes in a perpendicular arrangement. To illustrate the possibility of more complicated and open perpendicular CNTs structures, our primary goal was to create a model of a nanohashtag (#) CNT conformation that is more stable than any parallel CNT arrangements with bound linker molecules forming clumps of CNTs and linkers in non-hashtag arrangements. This goal was achieved using a molecular linker (C280H96) that utilizes van der Waals interactions to two perpendicular oriented CNTs. Hydrogen bonding was then added between linker molecules to augment the stability of the hashtag structure. In the hashtag structure with hydrogen bonding, four (5,5) CNTs of length 4.46 nm (18 rings) and four linkers (C276H92N8O8) stabilized the hashtag so that the average binding energy per pincer was 118 kcal/mol.

Substrate temperature effect on the structural anisotropy in amorphous Tb-Fe films

NASA Astrophysics Data System (ADS)

Harris, V. G.; Hellman, F.; Elam, W. T.; Koon, N. C.

1993-05-01

Using extended x-ray absorption fine structures (EXAFS) measurements we have investigated the atomic environment around the Fe atom in a series of amorphous Tb0.26Fe0.74 films having different magnetic anisotropy energies owing to different deposition temperatures. The polarization properties of synchrotron radiation allowed the separate study of structure parallel and perpendicular to the sample plane. An anisotropy between these two structures was observed. Modeling results indicate this anisotropy is due to anisotropic pair correlations where the Fe-Fe pairs are statistically preferred in-plane and the Fe-Tb pairs out-of-plane. The amplitude of this anisotropy scales with both the substrate temperature and the magnetic anisotropy energy. A ≊1% in-plane compression of the Fe-Fe distance was measured between the in-plane and out-of-plane structure of the sample grown at 77 K. This sample had no detectable local chemical anisotropy suggesting that intrinsic stress plays an important role in determining its magnetic anisotropy.

The role of parallelism in the real-time processing of anaphora.

PubMed

Poirier, Josée; Walenski, Matthew; Shapiro, Lewis P

2012-06-01

Parallelism effects refer to the facilitated processing of a target structure when it follows a similar, parallel structure. In coordination, a parallelism-related conjunction triggers the expectation that a second conjunct with the same structure as the first conjunct should occur. It has been proposed that parallelism effects reflect the use of the first structure as a template that guides the processing of the second. In this study, we examined the role of parallelism in real-time anaphora resolution by charting activation patterns in coordinated constructions containing anaphora, Verb-Phrase Ellipsis (VPE) and Noun-Phrase Traces (NP-traces). Specifically, we hypothesised that an expectation of parallelism would incite the parser to assume a structure similar to the first conjunct in the second, anaphora-containing conjunct. The speculation of a similar structure would result in early postulation of covert anaphora. Experiment 1 confirms that following a parallelism-related conjunction, first-conjunct material is activated in the second conjunct. Experiment 2 reveals that an NP-trace in the second conjunct is posited immediately where licensed, which is earlier than previously reported in the literature. In light of our findings, we propose an intricate relation between structural expectations and anaphor resolution.

The role of parallelism in the real-time processing of anaphora

PubMed Central

Poirier, Josée; Walenski, Matthew; Shapiro, Lewis P.

2012-01-01

Parallelism effects refer to the facilitated processing of a target structure when it follows a similar, parallel structure. In coordination, a parallelism-related conjunction triggers the expectation that a second conjunct with the same structure as the first conjunct should occur. It has been proposed that parallelism effects reflect the use of the first structure as a template that guides the processing of the second. In this study, we examined the role of parallelism in real-time anaphora resolution by charting activation patterns in coordinated constructions containing anaphora, Verb-Phrase Ellipsis (VPE) and Noun-Phrase Traces (NP-traces). Specifically, we hypothesised that an expectation of parallelism would incite the parser to assume a structure similar to the first conjunct in the second, anaphora-containing conjunct. The speculation of a similar structure would result in early postulation of covert anaphora. Experiment 1 confirms that following a parallelism-related conjunction, first-conjunct material is activated in the second conjunct. Experiment 2 reveals that an NP-trace in the second conjunct is posited immediately where licensed, which is earlier than previously reported in the literature. In light of our findings, we propose an intricate relation between structural expectations and anaphor resolution. PMID:23741080

Solar panel truss mounting systems and methods

DOEpatents

Al-Haddad, Tristan Farris; Cavieres, Andres; Gentry, Russell; Goodman, Joseph; Nolan, Wade; Pitelka, Taylor; Rahimzadeh, Keyan; Brooks, Bradley; Lohr, Joshua; Crooks, Ryan; Porges, Jamie; Rubin, Daniel

2015-10-20

An exemplary embodiment of the present invention provides a solar panel truss mounting system comprising a base and a truss assembly coupled to the base. The truss assembly comprises a first panel rail mount, second panel rail mount parallel to the first panel rail mount, base rail mount parallel to the first and second panel rail mounts, and a plurality of support members. A first portion of the plurality of support members extends between the first and second panel rail mounts. A second portion of the plurality of support members extends between the first panel rail mount and the base rail mount. A third portion of the plurality of support members extends between the second panel rail mount and the base rail mount. The system can further comprise a plurality of connectors for coupling a plurality of photovoltaic solar panels to the truss assembly.

Solar panel truss mounting systems and methods

DOEpatents

Al-Haddad, Tristan Farris; Cavieres, Andres; Gentry, Russell; Goodman, Joseph; Nolan, Wade; Pitelka, Taylor; Rahimzadeh, Keyan; Brooks, Bradley; Lohr, Joshua; Crooks, Ryan; Porges, Jamie; Rubin, Daniel

2016-06-28

An exemplary embodiment of the present invention provides a solar panel truss mounting system comprising a base and a truss assembly coupled to the base. The truss assembly comprises a first panel rail mount, second panel rail mount parallel to the first panel rail mount, base rail mount parallel to the first and second panel rail mounts, and a plurality of support members. A first portion of the plurality of support members extends between the first and second panel rail mounts. A second portion of the plurality of support members extends between the first panel rail mount and the base rail mount. A third portion of the plurality of support members extends between the second panel rail mount and the base rail mount. The system can further comprise a plurality of connectors for coupling a plurality of photovoltaic solar panels to the truss assembly.

Seismic analysis of parallel structures coupled by lead extrusion dampers

NASA Astrophysics Data System (ADS)

Patel, C. C.

2017-06-01

In this paper, the response behaviors of two parallel structures coupled by Lead Extrusion Dampers (LED) under various earthquake ground motion excitations are investigated. The equation of motion for the two parallel, multi-degree-of-freedom (MDOF) structures connected by LEDs is formulated. To explore the viability of LED to control the responses, namely displacement, acceleration and shear force of parallel coupled structures, the numerical study is done in two parts: (1) two parallel MDOF structures connected with LEDs having same damper damping in all the dampers and (2) two parallel MDOF structures connected with LEDs having different damper damping. A parametric study is conducted to investigate the optimum damping of the dampers. Moreover, to limit the cost of the dampers, the study is conducted with only 50% of total dampers at optimal locations, instead of placing the dampers at all the floor level. Results show that LEDs connecting the parallel structures of different fundamental frequencies, the earthquake-induced responses of either structure can be effectively reduced. Further, it is not necessary to connect the two structures at all floors; however, lesser damper at appropriate locations can significantly reduce the earthquake response of the coupled system, thus reducing the cost of the dampers significantly.

Ion manipulation device with electrical breakdown protection

DOEpatents

Chen, Tsung-Chi; Tang, Keqi; Ibrahim, Yehia M; Smith, Richard D; Anderson, Gordon A; Baker, Erin M

2014-12-02

An ion manipulation method and device is disclosed. The device includes a pair of substantially parallel surfaces. An array of inner electrodes is contained within, and extends substantially along the length of, each parallel surface. The device includes a first outer array of electrodes and a second outer array of electrodes. Each outer array of electrodes is positioned on either side of the inner electrodes, and is contained within and extends substantially along the length of each parallel surface. A DC voltage is applied to the first and second outer array of electrodes. A RF voltage, with a superimposed electric field, is applied to the inner electrodes by applying the DC voltages to each electrode. Ions either move between the parallel surfaces within an ion confinement area or along paths in the direction of the electric field, or can be trapped in the ion confinement area. The surfaces are housed in a chamber, and at least one electrically insulative shield is coupled to an inner surface of the chamber for increasing a mean-free-path between two adjacent electrodes in the chamber.

The new moon illusion and the role of perspective in the perception of straight and parallel lines.

PubMed

Rogers, Brian; Naumenko, Olga

2015-01-01

In the new moon illusion, the sun does not appear to be in a direction perpendicular to the boundary between the lit and dark sides of the moon, and aircraft jet trails appear to follow curved paths across the sky. In both cases, lines that are physically straight and parallel to the horizon appear to be curved. These observations prompted us to investigate the neglected question of how we are able to judge the straightness and parallelism of extended lines. To do this, we asked observers to judge the 2-D alignment of three artificial "stars" projected onto the dome of the Saint Petersburg Planetarium that varied in both their elevation and their separation in horizontal azimuth. The results showed that observers make substantial, systematic errors, biasing their judgments away from the veridical great-circle locations and toward equal-elevation settings. These findings further demonstrate that whenever information about the distance of extended lines or isolated points is insufficient, observers tend to assume equidistance, and as a consequence, their straightness judgments are biased toward the angular separation of straight and parallel lines.

Poly[[tetra-μ3-acetato-hexa-μ2-acetato­diaqua-μ2-oxalato-tetra­lanthanum(III)] dihydrate

PubMed Central

Di, Wen-Jing; Lan, Shao-Min; Zhang, Qun; Liang, Yun-Xiao

2011-01-01

The title compound, {[La4(CH3CO2)10(C2O4)(H2O)2]·2H2O}n, exhibits a two-dimensional layered structure with the oxalate and acetate ligands acting as bridges. The asymmetric unit contains two crystallographically independent lanthanum(III) ions, half of an oxalate ligand, five acetate ligands, one coordinated water mol­ecule and one uncoordinated water mol­ecule. The coordination numbers of the two La ions are 9 and 10. Adjacent layers of the structure, which extend parallel to (100), are linked by O–H⋯O hydrogen bonds and are also held together by van der Waals inter­actions between the CH3 groups of the acetate anions. PMID:22064832

Turbine exhaust diffuser with region of reduced flow area and outer boundary gas flow

DOEpatents

Orosa, John

2014-03-11

An exhaust diffuser system and method for a turbine engine. The outer boundary may include a region in which the outer boundary extends radially inwardly toward the hub structure and may direct at least a portion of an exhaust flow in the diffuser toward the hub structure. At least one gas jet is provided including a jet exit located on the outer boundary. The jet exit may discharge a flow of gas downstream substantially parallel to an inner surface of the outer boundary to direct a portion of the exhaust flow in the diffuser toward the outer boundary to effect a radially outward flow of at least a portion of the exhaust gas flow toward the outer boundary to balance an aerodynamic load between the outer and inner boundaries.

Femtosecond laser-induced periodic surface structures on silicon upon polarization controlled two-color double-pulse irradiation.

PubMed

Höhm, Sandra; Herzlieb, Marcel; Rosenfeld, Arkadi; Krüger, Jörg; Bonse, Jörn

2015-01-12

Two-color double-fs-pulse experiments were performed on silicon wafers to study the temporally distributed energy deposition in the formation of laser-induced periodic surface structures (LIPSS). A Mach-Zehnder interferometer generated parallel or cross-polarized double-pulse sequences at 400 and 800 nm wavelength, with inter-pulse delays up to a few picoseconds between the sub-ablation 50-fs-pulses. Multiple two-color double-pulse sequences were collinearly focused by a spherical mirror to the sample. The resulting LIPSS characteristics (periods, areas) were analyzed by scanning electron microscopy. A wavelength-dependent plasmonic mechanism is proposed to explain the delay-dependence of the LIPSS. These two-color experiments extend previous single-color studies and prove the importance of the ultrafast energy deposition for LIPSS formation.

Measurements of Two-Fluid Relaxation in the Madison Symmetric Torus

NASA Astrophysics Data System (ADS)

Triana, Joseph C.

Recent measurements and extended MHD simulations expose the importance of two-fluid physics in the relaxation and self-organization of the current and momentum profiles in RFP plasmas. A hallmark of relaxation is that the inductive electric field is not balanced by resistive dissipation, prompting the study of fluctuation-induced emfs in the generalized Ohm's law, E ∥ - etaJ∥ = - ∥ + 1/ne , where the two terms on the right are known as the MHD and Hall dynamo terms, respectively. The Hall emf is measured in the outer half of the MST plasma minor radius using an armored deep-insertion Hall probe. The emf matches previously measurements in the edge ( r/a > 0.8) but in the new region examined (0.6 < r/a < 0.8) it is much larger than E - etaJ, implying the MHD dynamo must also be large and oppositely directed. Recent nonlinear simulations that include two-fluid effects using the extended-MHD NIMROD code show complex radial structure for the emf terms, but the size of the measured Hall emf is much larger than predicted by the simulations. In the two-fluid model, the Hall dynamo couples to the parallel momentum as the mean-field Maxwell stress. The simulations predict relaxation of the parallel flow profiles that is also qualitatively consistent with measurements in MST plasmas.

Two-fluid Magnetic Relaxation in the MST Reversed Field Pinch

NASA Astrophysics Data System (ADS)

Triana, Joseph; Almagri, Af; McCollam, Kj; Sarff, Js; Sovinec, Cr

2016-10-01

Recent measurements and extended MHD simulations expose the importance of two-fluid physics in the relaxation and self-organization of the current and momentum profiles in RFP plasmas. A hallmark of relaxation is that the inductive electric field is not balanced by resistive dissipation, prompting the study of fluctuation-induced emfs in the generalized Ohm's law, E- ηJ =- +/ne, the two terms on the right known as the MHD and Hall dynamo terms, respectively. The Hall emf is measured in the outer half of the MST plasma minor radius using an armored deep-insertion probe. The emf matches previous measurements in the edge (r/a>0.8) but in the new region examined (0.8>r/a>0.6) it is much larger than E- ηJ, implying the MHD dynamo must also be large and oppositely directed. Recent nonlinear simulations that include two-fluid effects using the extended-MHD NIMROD code show complex radial structure for the emf terms, but the size of the measured Hall emf is much larger than predicted by the simulations. In the two-fluid model, the Hall dynamo couples to the parallel momentum as the mean-field Maxwell stress. The simulations predict relaxation of the parallel flow profiles that is also qualitatively consistent with measurements in MST plasmas. Work supported by US DoE and NSF.

Extended computational kernels in a massively parallel implementation of the Trotter-Suzuki approximation

NASA Astrophysics Data System (ADS)

Wittek, Peter; Calderaro, Luca

2015-12-01

We extended a parallel and distributed implementation of the Trotter-Suzuki algorithm for simulating quantum systems to study a wider range of physical problems and to make the library easier to use. The new release allows periodic boundary conditions, many-body simulations of non-interacting particles, arbitrary stationary potential functions, and imaginary time evolution to approximate the ground state energy. The new release is more resilient to the computational environment: a wider range of compiler chains and more platforms are supported. To ease development, we provide a more extensive command-line interface, an application programming interface, and wrappers from high-level languages.

LMFAO! Humor as a Response to Fear: Decomposing Fear Control within the Extended Parallel Process Model

PubMed Central

Abril, Eulàlia P.; Szczypka, Glen; Emery, Sherry L.

2017-01-01

This study seeks to analyze fear control responses to the 2012 Tips from Former Smokers campaign using the Extended Parallel Process Model (EPPM). The goal is to examine the occurrence of ancillary fear control responses, like humor. In order to explore individuals’ responses in an organic setting, we use Twitter data—tweets—collected via the Firehose. Content analysis of relevant fear control tweets (N = 14,281) validated the existence of boomerang responses within the EPPM: denial, defensive avoidance, and reactance. More importantly, results showed that humor tweets were not only a significant occurrence but constituted the majority of fear control responses. PMID:29527092

Modeling microbial diversity in anaerobic digestion through an extended ADM1 model.

PubMed

Ramirez, Ivan; Volcke, Eveline I P; Rajinikanth, Rajagopal; Steyer, Jean-Philippe

2009-06-01

The anaerobic digestion process comprises a whole network of sequential and parallel reactions, of both biochemical and physicochemical nature. Mathematical models, aiming at understanding and optimization of the anaerobic digestion process, describe these reactions in a structured way, the IWA Anaerobic Digestion Model No. 1 (ADM1) being the most well established example. While these models distinguish between different microorganisms involved in different reactions, to our knowledge they all neglect species diversity between organisms with the same function, i.e. performing the same reaction. Nevertheless, available experimental evidence suggests that the structure and properties of a microbial community may be influenced by process operation and on their turn also determine the reactor functioning. In order to adequately describe these phenomena, mathematical models need to consider the underlying microbial diversity. This is demonstrated in this contribution by extending the ADM1 to describe microbial diversity between organisms of the same functional group. The resulting model has been compared with the traditional ADM1 in describing experimental data of a pilot-scale hybrid Upflow Anaerobic Sludge Filter Bed (UASFB) reactor, as well as in a more detailed simulation study. The presented model is further shown useful in assessing the relationship between reactor performance and microbial community structure in mesophilic CSTRs seeded with slaughterhouse wastewater when facing increasing levels of ammonia.

George E. Pake Prize Lecture: CMOS Technology Roadmap: Is Scaling Ending?

NASA Astrophysics Data System (ADS)

Chen, Tze-Chiang (T. C.)

The development of silicon technology has been based on the principle of physics and driven by the system needs. Traditionally, the system needs have been satisfied by the increase in transistor density and performance, as suggested by Moore's Law and guided by ''Dennard CMOS scaling theory''. As the silicon industry moves towards the 14nm node and beyond, three of the most important challenges facing Moore's Law and continued CMOS scaling are the growing standby power dissipation, the increasing variability in device characteristics and the ever increasing manufacturing cost. Actually, the first two factors are the embodiments of CMOS approaching atomistic and quantum-mechanical physics boundaries. Industry directions for addressing these challenges are also developing along three primary approaches: Extending silicon scaling through innovations in materials and device structure, expanding the level of integration through three-dimensional structures comprised of through-silicon-vias holes and chip stacking in order to enhance functionality and parallelism and exploring post-silicon CMOS innovation with new nano-devices based on distinctly different principles of physics, new materials and new processes such as spintronics, carbon nanotubes and nanowires. Hence, the infusion of new materials, innovative integration and novel device structures will continue to extend CMOS technology scaling for at least another decade.

Automatic Generation of OpenMP Directives and Its Application to Computational Fluid Dynamics Codes

NASA Technical Reports Server (NTRS)

Yan, Jerry; Jin, Haoqiang; Frumkin, Michael; Yan, Jerry (Technical Monitor)

2000-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. As great progress was made in hardware and software technologies, performance of parallel programs with compiler directives has demonstrated large improvement. The introduction of OpenMP directives, the industrial standard for shared-memory programming, has minimized the issue of portability. In this study, we have extended CAPTools, a computer-aided parallelization toolkit, to automatically generate OpenMP-based parallel programs with nominal user assistance. We outline techniques used in the implementation of the tool and discuss the application of this tool on the NAS Parallel Benchmarks and several computational fluid dynamics codes. This work demonstrates the great potential of using the tool to quickly port parallel programs and also achieve good performance that exceeds some of the commercial tools.

On the Takayanagi principle for the shape memory effect and thermomechanical behaviors in polymers with multi-phases

NASA Astrophysics Data System (ADS)

Lu, Haibao; Yu, Kai; Huang, Wei Min; Leng, Jinsong

2016-12-01

We present an explicit model to study the mechanics and physics of the shape memory effect (SME) in polymers based on the Takayanagi principle. The molecular structural characteristics and elastic behavior of shape memory polymers (SMPs) with multi-phases are investigated in terms of the thermomechanical properties of the individual components, of which the contributions are combined by using Takayanagi’s series-parallel model and parallel-series model, respectively. After that, Boltzmann superposition principle is employed to couple the multi-SME, elastic modulus parameter (E) and temperature parameter (T) in SMPs. Furthermore, the extended Takayanagi model is proposed to separate the plasticizing effect and physical swelling effect on the thermo-/chemo-responsive SME in polymers and then compared with the available experimental data reported in the literature. This study is expected to provide a powerful simulation tool for modeling and experimental substantiation of the mechanics and working mechanism of SME in polymers.

PIXIE3D: A Parallel, Implicit, eXtended MHD 3D Code.

NASA Astrophysics Data System (ADS)

Chacon, L.; Knoll, D. A.

2004-11-01

We report on the development of PIXIE3D, a 3D parallel, fully implicit Newton-Krylov extended primitive-variable MHD code in general curvilinear geometry. PIXIE3D employs a second-order, finite-volume-based spatial discretization that satisfies remarkable properties such as being conservative, solenoidal in the magnetic field, non-dissipative, and stable in the absence of physical dissipation.(L. Chacón , phComput. Phys. Comm.) submitted (2004) PIXIE3D employs fully-implicit Newton-Krylov methods for the time advance. Currently, first and second-order implicit schemes are available, although higher-order temporal implicit schemes can be effortlessly implemented within the Newton-Krylov framework. A successful, scalable, MG physics-based preconditioning strategy, similar in concept to previous 2D MHD efforts,(L. Chacón et al., phJ. Comput. Phys). 178 (1), 15- 36 (2002); phJ. Comput. Phys., 188 (2), 573-592 (2003) has been developed. We are currently in the process of parallelizing the code using the PETSc library, and a Newton-Krylov-Schwarz approach for the parallel treatment of the preconditioner. In this poster, we will report on both the serial and parallel performance of PIXIE3D, focusing primarily on scalability and CPU speedup vs. an explicit approach.

Options for Parallelizing a Planning and Scheduling Algorithm

NASA Technical Reports Server (NTRS)

Clement, Bradley J.; Estlin, Tara A.; Bornstein, Benjamin D.

2011-01-01

Space missions have a growing interest in putting multi-core processors onboard spacecraft. For many missions processing power significantly slows operations. We investigate how continual planning and scheduling algorithms can exploit multi-core processing and outline different potential design decisions for a parallelized planning architecture. This organization of choices and challenges helps us with an initial design for parallelizing the CASPER planning system for a mesh multi-core processor. This work extends that presented at another workshop with some preliminary results.

Principles of structure building in music, language and animal song.

PubMed

Rohrmeier, Martin; Zuidema, Willem; Wiggins, Geraint A; Scharff, Constance

2015-03-19

Human language, music and a variety of animal vocalizations constitute ways of sonic communication that exhibit remarkable structural complexity. While the complexities of language and possible parallels in animal communication have been discussed intensively, reflections on the complexity of music and animal song, and their comparisons, are underrepresented. In some ways, music and animal songs are more comparable to each other than to language as propositional semantics cannot be used as indicator of communicative success or wellformedness, and notions of grammaticality are less easily defined. This review brings together accounts of the principles of structure building in music and animal song. It relates them to corresponding models in formal language theory, the extended Chomsky hierarchy (CH), and their probabilistic counterparts. We further discuss common misunderstandings and shortcomings concerning the CH and suggest ways to move beyond. We discuss language, music and animal song in the context of their function and motivation and further integrate problems and issues that are less commonly addressed in the context of language, including continuous event spaces, features of sound and timbre, representation of temporality and interactions of multiple parallel feature streams. We discuss these aspects in the light of recent theoretical, cognitive, neuroscientific and modelling research in the domains of music, language and animal song. © 2015 The Author(s) Published by the Royal Society. All rights reserved.

Parallel computations and control of adaptive structures

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, Kenneth F.; Belvin, W. Keith; Chong, K. P. (Editor); Liu, S. C. (Editor); Li, J. C. (Editor)

1991-01-01

The equations of motion for structures with adaptive elements for vibration control are presented for parallel computations to be used as a software package for real-time control of flexible space structures. A brief introduction of the state-of-the-art parallel computational capability is also presented. Time marching strategies are developed for an effective use of massive parallel mapping, partitioning, and the necessary arithmetic operations. An example is offered for the simulation of control-structure interaction on a parallel computer and the impact of the approach presented for applications in other disciplines than aerospace industry is assessed.

Crystal structure of a super leucine zipper, an extended two-stranded super long coiled coil

PubMed Central

Diao, Jiasheng

2010-01-01

Coiled coil is a ubiquitous structural motif in proteins, with two to seven alpha helices coiled together like the strands of a rope, and coiled coil folding and assembly is not completely understood. A GCN4 leucine zipper mutant with four mutations of K3A, D7A, Y17W, and H18N has been designed, and the crystal structure has been determined at 1.6 Å resolution. The peptide monomer shows a helix trunk with short curved N- and C-termini. In the crystal, two monomers cross in 35° and form an X-shaped dimer, and each X-shaped dimer is welded into the next one through sticky hydrophobic ends, thus forming an extended two-stranded, parallel, super long coiled coil rather than a discrete, two-helix coiled coil of the wild-type GCN4 leucine zipper. Leucine residues appear at every seventh position in the super long coiled coil, suggesting that it is an extended super leucine zipper. Compared to the wild-type leucine zipper, the N-terminus of the mutant has a dramatic conformational change and the C-terminus has one more residue Glu 32 determined. The mutant X-shaped dimer has a large crossing angle of 35° instead of 18° in the wild-type dimer. The results show a novel assembly mode and oligomeric state of coiled coil, and demonstrate that mutations may affect folding and assembly of the overall coiled coil. Analysis of the formation mechanism of the super long coiled coil may help understand and design self-assembling protein fibers. PMID:20027625

Interdisciplinary Science through the Parallel Curriculum Model: Lessons from the Sea

ERIC Educational Resources Information Center

Hathcock, Stephanie J.

2018-01-01

The Parallel Curriculum Model (PCM) lends itself to considering curriculum development from different angles. It begins with a solid Core Curriculum and can then be extended through the Curriculum of Connections, Practice, and Identity. This article showcases a way of thinking about the creation of a PCM unit by providing examples from an…

Coordination of multiple robot arms

NASA Technical Reports Server (NTRS)

Barker, L. K.; Soloway, D.

1987-01-01

Kinematic resolved-rate control from one robot arm is extended to the coordinated control of multiple robot arms in the movement of an object. The structure supports the general movement of one axis system (moving reference frame) with respect to another axis system (control reference frame) by one or more robot arms. The grippers of the robot arms do not have to be parallel or at any pre-disposed positions on the object. For multiarm control, the operator chooses the same moving and control reference frames for each of the robot arms. Consequently, each arm then moves as though it were carrying out the commanded motions by itself.

A multi-block adaptive solving technique based on lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Zhang, Yang; Xie, Jiahua; Li, Xiaoyue; Ma, Zhenghai; Zou, Jianfeng; Zheng, Yao

2018-05-01

In this paper, a CFD parallel adaptive algorithm is self-developed by combining the multi-block Lattice Boltzmann Method (LBM) with Adaptive Mesh Refinement (AMR). The mesh refinement criterion of this algorithm is based on the density, velocity and vortices of the flow field. The refined grid boundary is obtained by extending outward half a ghost cell from the coarse grid boundary, which makes the adaptive mesh more compact and the boundary treatment more convenient. Two numerical examples of the backward step flow separation and the unsteady flow around circular cylinder demonstrate the vortex structure of the cold flow field accurately and specifically.

Solar panel truss mounting systems and methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Al-Haddad, Tristan Farris; Cavieres, Andres; Gentry, Russell

An exemplary embodiment of the present invention provides a solar panel truss mounting system comprising a base and a truss assembly coupled to the base. The truss assembly comprises a first panel rail mount, second panel rail mount parallel to the first panel rail mount, base rail mount parallel to the first and second panel rail mounts, and a plurality of support members. A first portion of the plurality of support members extends between the first and second panel rail mounts. A second portion of the plurality of support members extends between the first panel rail mount and the basemore » rail mount. A third portion of the plurality of support members extends between the second panel rail mount and the base rail mount. The system can further comprise a plurality of connectors for coupling a plurality of photovoltaic solar panels to the truss assembly.« less

Tunable thermal rectification in graphene/hexagonal boron nitride hybrid structures

NASA Astrophysics Data System (ADS)

Chen, Xue-Kun; Hu, Ji-Wen; Wu, Xi-Jun; Jia, Peng; Peng, Zhi-Hua; Chen, Ke-Qiu

2018-02-01

Using non-equilibrium molecular dynamics simulations, we investigate thermal rectification (TR) in graphene/hexagonal boron nitride (h-BN) hybrid structures. Two different structural models, partially substituting graphene into h-BN (CBN) and partially substituting h-BN into graphene (BNC), are considered. It is found that CBN has a significant TR effect while that of BNC is very weak. The observed TR phenomenon can be attributed to the resonance effect between out-of-plane phonons of graphene and h-BN domains in the low-frequency region under negative temperature bias. In addition, the influences of ambient temperature, system size, defect number and substrate interaction are also studied to obtain the optimum conditions for TR. More importantly, the TR ratio could be effectively tuned through chemical and structural diversity. A moderate C/BN ratio and parallel arrangement are found to enhance the TR ratio. Detailed phonon spectra analyses are conducted to understand the thermal transport behavior. This work extends hybrid engineering to 2D materials for achieving TR.

Modulated nematic structures induced by chirality and steric polarization

NASA Astrophysics Data System (ADS)

Longa, Lech; PajÄ k, Grzegorz

2016-04-01

What kind of one-dimensional modulated nematic structures (ODMNS) can form nonchiral and chiral bent-core and dimeric materials? Here, using the Landau-de Gennes theory of nematics, extended to account for molecular steric polarization, we study a possibility of formation of ODMNS, both in nonchiral and intrinsically chiral liquid crystalline materials. Besides nematic and cholesteric phases, we find four bulk ODMNS for nonchiral materials, two of which, to the best of our knowledge, have not been reported so far. These two structures are longitudinal (NLP) and transverse (NTP) periodic waves where the polarization field being periodic in one dimension stays parallel and perpendicular, respectively, to the wave vector. The other two phases are the twist-bend nematic phase (NTB) and the splay-bend nematic phase (NSB), but their fine structure appears more complex than that considered so far. The presence of molecular chirality converts nonchiral NTP and NSB into new NTB phases. Surprisingly, the nonchiral NLP phase can stay stable even in the presence of intrinsic chirality.

DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

PubMed

Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

2018-03-13

The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

The structure of denisovite, a fibrous nanocrystalline polytypic disordered ‘very complex’ silicate, studied by a synergistic multi-disciplinary approach employing methods of electron crystallography and X-ray powder diffraction

PubMed Central

Schowalter, Marco; Schmidt, Martin U.; Czank, Michael; Depmeier, Wulf; Rosenauer, Andreas

2017-01-01

Denisovite is a rare mineral occurring as aggregates of fibres typically 200–500 nm diameter. It was confirmed as a new mineral in 1984, but important facts about its chemical formula, lattice parameters, symmetry and structure have remained incompletely known since then. Recently obtained results from studies using microprobe analysis, X-ray powder diffraction (XRPD), electron crystallography, modelling and Rietveld refinement will be reported. The electron crystallography methods include transmission electron microscopy (TEM), selected-area electron diffraction (SAED), high-angle annular dark-field imaging (HAADF), high-resolution transmission electron microscopy (HRTEM), precession electron diffraction (PED) and electron diffraction tomography (EDT). A structural model of denisovite was developed from HAADF images and later completed on the basis of quasi-kinematic EDT data by ab initio structure solution using direct methods and least-squares refinement. The model was confirmed by Rietveld refinement. The lattice parameters are a = 31.024 (1), b = 19.554 (1) and c = 7.1441 (5) Å, β = 95.99 (3)°, V = 4310.1 (5) Å3 and space group P12/a1. The structure consists of three topologically distinct dreier silicate chains, viz. two xonotlite-like dreier double chains, [Si6O17]10−, and a tubular loop-branched dreier triple chain, [Si12O30]12−. The silicate chains occur between three walls of edge-sharing (Ca,Na) octahedra. The chains of silicate tetrahedra and the octahedra walls extend parallel to the z axis and form a layer parallel to (100). Water molecules and K+ cations are located at the centre of the tubular silicate chain. The latter also occupy positions close to the centres of eight-membered rings in the silicate chains. The silicate chains are geometrically constrained by neighbouring octahedra walls and present an ambiguity with respect to their z position along these walls, with displacements between neighbouring layers being either Δz = c/4 or −c/4. Such behaviour is typical for polytypic sequences and leads to disorder along [100]. In fact, the diffraction pattern does not show any sharp reflections with l odd, but continuous diffuse streaks parallel to a* instead. Only reflections with l even are sharp. The diffuse scattering is caused by (100) nano­lamellae separated by stacking faults and twin boundaries. The structure can be described according to the order–disorder (OD) theory as a stacking of layers parallel to (100). PMID:28512570

Secbase: database module to retrieve secondary structure elements with ligand binding motifs.

PubMed

Koch, Oliver; Cole, Jason; Block, Peter; Klebe, Gerhard

2009-10-01

Secbase is presented as a novel extension module of Relibase. It integrates the information about secondary structure elements into the retrieval facilities of Relibase. The data are accessible via the extended Relibase user interface, and integrated retrieval queries can be addressed using an extended version of Reliscript. The primary information about alpha-helices and beta-sheets is used as provided by the PDB. Furthermore, a uniform classification of all turn families, based on recent clustering methods, and a new helix assignment that is based on this turn classification has been included. Algorithms to analyze the geometric features of helices and beta-strands were also implemented. To demonstrate the performance of the Secbase implementation, some application examples are given. They provide new insights into the involvement of secondary structure elements in ligand binding. A survey of water molecules detected next to the N-terminus of helices is analyzed to show their involvement in ligand binding. Additionally, the parallel oriented NH groups at the alpha-helix N-termini provide special binding motifs to bind particular ligand functional groups with two adjacent oxygen atoms, e.g., as found in negatively charged carboxylate or phosphate groups, respectively. The present study also shows that the specific structure of the first turn of alpha-helices provides a suitable explanation for stabilizing charged structures. The magnitude of the overall helix macrodipole seems to have no or only a minor influence on binding. Furthermore, an overview of the involvement of secondary structure elements with the recognition of some important endogenous ligands such as cofactors shows some distinct preference for particular binding motifs and amino acids.

Efficacy and Safety of Dexmethylphenidate Extended-Release Capsules in Children with Attention-Deficit/Hyperactivity Disorder

ERIC Educational Resources Information Center

Greenhill, Laurence L.; Muniz, Rafael; Ball, Roberta R.; Levine, Alan; Pestreich, Linda; Jiang, Hai

2006-01-01

Objective: The efficacy and safety of dexmethylphenidate extended release (d-MPH-ER) was compared to placebo in pediatric patients with attention-deficit/hyperactivity disorder (ADHD). Method: This multicenter, randomized, double-blind, placebo-controlled, parallel-group, two-phase study included 97 patients (ages 6-17 years) with…

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

PubMed Central

Martinez, Michael; Romanowska, Julia; Kokh, Daria B.; Ozboyaci, Musa; Yu, Xiaofeng; Öztürk, Mehmet Ali; Richter, Stefan

2015-01-01

The simulation of diffusional association (SDA) Brownian dynamics software package has been widely used in the study of biomacromolecular association. Initially developed to calculate bimolecular protein–protein association rate constants, it has since been extended to study electron transfer rates, to predict the structures of biomacromolecular complexes, to investigate the adsorption of proteins to inorganic surfaces, and to simulate the dynamics of large systems containing many biomacromolecular solutes, allowing the study of concentration‐dependent effects. These extensions have led to a number of divergent versions of the software. In this article, we report the development of the latest version of the software (SDA 7). This release was developed to consolidate the existing codes into a single framework, while improving the parallelization of the code to better exploit modern multicore shared memory computer architectures. It is built using a modular object‐oriented programming scheme, to allow for easy maintenance and extension of the software, and includes new features, such as adding flexible solute representations. We discuss a number of application examples, which describe some of the methods available in the release, and provide benchmarking data to demonstrate the parallel performance. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26123630

Porting plasma physics simulation codes to modern computing architectures using the libmrc framework

NASA Astrophysics Data System (ADS)

Germaschewski, Kai; Abbott, Stephen

2015-11-01

Available computing power has continued to grow exponentially even after single-core performance satured in the last decade. The increase has since been driven by more parallelism, both using more cores and having more parallelism in each core, e.g. in GPUs and Intel Xeon Phi. Adapting existing plasma physics codes is challenging, in particular as there is no single programming model that covers current and future architectures. We will introduce the open-source libmrc framework that has been used to modularize and port three plasma physics codes: The extended MHD code MRCv3 with implicit time integration and curvilinear grids; the OpenGGCM global magnetosphere model; and the particle-in-cell code PSC. libmrc consolidates basic functionality needed for simulations based on structured grids (I/O, load balancing, time integrators), and also introduces a parallel object model that makes it possible to maintain multiple implementations of computational kernels, on e.g. conventional processors and GPUs. It handles data layout conversions and enables us to port performance-critical parts of a code to a new architecture step-by-step, while the rest of the code can remain unchanged. We will show examples of the performance gains and some physics applications.

A cognitive perspective on object relations, drive development and ego structure in the second and third years of life.

PubMed

Posener, J A

1989-01-01

This paper extends a recent line of research by correlating Piaget's theory of cognitive development with several psychoanalytic perspectives on development during the second and third years of life. The concrete, imagistic, unintegrated nature of mental representations associated by Mahler and Kernberg with this period, along with the mental operation of splitting, are related to preconceptual representation, a cognitive mode described by Piaget. Psychoanalytic perspectives on the body ego and object world associated with the anal period are also seen to involve concrete, unintegrated representations which show correspondence with preconceptual cognition. Parallels are explored between cognitive stages and the psychoanalytic understanding of ego and superego development. While psychoanalysis is not a cognitive psychology, aspects of its theory are concerned with cognitive structure and are enriched by a consideration of cognitive development.

Crystal structure of (2,2′-bi­pyridine-κ2 N,N′)bis­(3,5-di-tert-butyl-o-benzo­quinonato-κ2 O,O′)ruthenium(II)

PubMed Central

Ali, Akram; Potaskalov, Vadim A.

2017-01-01

In the title mononuclear complex, [Ru(C14H20O2)2(C10H8N2)], the RuII ion has a distorted octa­hedral coordination environment defined by two N atoms of the chelating 2,2′-bi­pyridine ligand and four O atoms from two 3,5-di-tert-butyl-o-benzo­quinone ligands. In the crystal, the complex mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds and π–π stacking inter­actions between the 2,2′-bi­pyridine ligands [centroid–centroid distance = 3.538 (3) Å], resulting in a layer structure extending parallel to the ab plane. PMID:28316832

Variable energy constant current accelerator structure

DOEpatents

Anderson, O.A.

1988-07-13

A variable energy, constant current ion beam accelerator structure is disclosed comprising an ion source capable of providing the desired ions, a pre-accelerator for establishing an initial energy level, a matching/pumping module having means for focusing means for maintaining the beam current, and at least one main accelerator module for continuing beam focus, with means capable of variably imparting acceleration to the beam so that a constant beam output current is maintained independent of the variable output energy. In a preferred embodiment, quadrupole electrodes are provided in both the matching/pumping module and the one or more accelerator modules, and are formed using four opposing cylinder electrodes which extend parallel to the beam axis and are spaced around the beam at 90/degree/ intervals with opposing electrodes maintained at the same potential. 12 figs., 3 tabs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel W.

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.« less

Highly Efficient Parallel Multigrid Solver For Large-Scale Simulation of Grain Growth Using the Structural Phase Field Crystal Model

NASA Astrophysics Data System (ADS)

Guan, Zhen; Pekurovsky, Dmitry; Luce, Jason; Thornton, Katsuyo; Lowengrub, John

The structural phase field crystal (XPFC) model can be used to model grain growth in polycrystalline materials at diffusive time-scales while maintaining atomic scale resolution. However, the governing equation of the XPFC model is an integral-partial-differential-equation (IPDE), which poses challenges in implementation onto high performance computing (HPC) platforms. In collaboration with the XSEDE Extended Collaborative Support Service, we developed a distributed memory HPC solver for the XPFC model, which combines parallel multigrid and P3DFFT. The performance benchmarking on the Stampede supercomputer indicates near linear strong and weak scaling for both multigrid and transfer time between multigrid and FFT modules up to 1024 cores. Scalability of the FFT module begins to decline at 128 cores, but it is sufficient for the type of problem we will be examining. We have demonstrated simulations using 1024 cores, and we expect to achieve 4096 cores and beyond. Ongoing work involves optimization of MPI/OpenMP-based codes for the Intel KNL Many-Core Architecture. This optimizes the code for coming pre-exascale systems, in particular many-core systems such as Stampede 2.0 and Cori 2 at NERSC, without sacrificing efficiency on other general HPC systems.

Hierarchical Petascale Simulation Framework For Stress Corrosion Cracking

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grama, Ananth

2013-12-18

A number of major accomplishments resulted from the project. These include: • Data Structures, Algorithms, and Numerical Methods for Reactive Molecular Dynamics. We have developed a range of novel data structures, algorithms, and solvers (amortized ILU, Spike) for use with ReaxFF and charge equilibration. • Parallel Formulations of ReactiveMD (Purdue ReactiveMolecular Dynamics Package, PuReMD, PuReMD-GPU, and PG-PuReMD) for Messaging, GPU, and GPU Cluster Platforms. We have developed efficient serial, parallel (MPI), GPU (Cuda), and GPU Cluster (MPI/Cuda) implementations. Our implementations have been demonstrated to be significantly better than the state of the art, both in terms of performance and scalability.more » • Comprehensive Validation in the Context of Diverse Applications. We have demonstrated the use of our software in diverse systems, including silica-water, silicon-germanium nanorods, and as part of other projects, extended it to applications ranging from explosives (RDX) to lipid bilayers (biomembranes under oxidative stress). • Open Source Software Packages for Reactive Molecular Dynamics. All versions of our soft- ware have been released over the public domain. There are over 100 major research groups worldwide using our software. • Implementation into the Department of Energy LAMMPS Software Package. We have also integrated our software into the Department of Energy LAMMPS software package.« less

Three d10 coordination polymers assembled from 3,5-bis(imidazole-1-yl)pyridine and different polycarboxylates: Syntheses, structures and luminescence properties

NASA Astrophysics Data System (ADS)

Pan, Jie; Zhang, Di; Xue, Zhen-Zhen; Wei, Li; Han, Song-De; Wang, Guo-Ming

2017-11-01

Three novel Zn(II)/Cd(II) coordination polymers, [Cd2(bip)2(m-bdc)2(H2O)2·3H2O]n (1), [Zn2(bip)2(p-bdc)2·2.5H2O]n (2) and [Zn(bip) (p-bdc)·3H2O]n (3), where bip = 3,5-bis(imidazole-1-yl)pyridine, m-H2bdc = 1,3-benzenedicarboxylic acid, p-H2bdc = 1,4-benzenedicarboxylic acid, have been successfully synthesized under solvothermal conditions. The linkage of different ligands with Cd(II) ions in compound 1 affords a (3,5)-connected layer. Furthermore, 2D→3D parallel polycatenation occurs wherein the layers are polycatenated with the adjacent two parallel layers to form a 3D framework. In 2 and 3, the polycarboxylates act as pillars to combine the metal-bip chains, yielding the layered structures. These 2D networks are extended to the final 3D supramolecular architectures by π-π stacking interactions. The results show that bip can act as a versatile building block for the construction of various coordination polymers. Moreover, the fluorescent properties of 1-3 in the solid state at room temperature have been investigated.

Keldysh formalism for multiple parallel worlds

NASA Astrophysics Data System (ADS)

Ansari, M.; Nazarov, Y. V.

2016-03-01

We present a compact and self-contained review of the recently developed Keldysh formalism for multiple parallel worlds. The formalism has been applied to consistent quantum evaluation of the flows of informational quantities, in particular, to the evaluation of Renyi and Shannon entropy flows. We start with the formulation of the standard and extended Keldysh techniques in a single world in a form convenient for our presentation. We explain the use of Keldysh contours encompassing multiple parallel worlds. In the end, we briefly summarize the concrete results obtained with the method.

Keldysh formalism for multiple parallel worlds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ansari, M.; Nazarov, Y. V., E-mail: y.v.nazarov@tudelft.nl

We present a compact and self-contained review of the recently developed Keldysh formalism for multiple parallel worlds. The formalism has been applied to consistent quantum evaluation of the flows of informational quantities, in particular, to the evaluation of Renyi and Shannon entropy flows. We start with the formulation of the standard and extended Keldysh techniques in a single world in a form convenient for our presentation. We explain the use of Keldysh contours encompassing multiple parallel worlds. In the end, we briefly summarize the concrete results obtained with the method.

Porting LAMMPS to GPUs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, William Michael; Plimpton, Steven James; Wang, Peng

2010-03-01

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

Spectral properties and associated plasma energization by magnetosonic waves in the Earth's magnetosphere: Particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Sun, Jicheng; Gao, Xinliang; Lu, Quanming; Chen, Lunjin; Liu, Xu; Wang, Xueyi; Tao, Xin; Wang, Shui

2017-05-01

In this paper, we perform a 1-D particle-in-cell (PIC) simulation model consisting of three species, cold electrons, cold ions, and energetic ion ring, to investigate spectral structures of magnetosonic waves excited by ring distribution protons in the Earth's magnetosphere, and dynamics of charged particles during the excitation of magnetosonic waves. As the wave normal angle decreases, the spectral range of excited magnetosonic waves becomes broader with upper frequency limit extending beyond the lower hybrid resonant frequency, and the discrete spectra tends to merge into a continuous one. This dependence on wave normal angle is consistent with the linear theory. The effects of magnetosonic waves on the background cold plasma populations also vary with wave normal angle. For exactly perpendicular magnetosonic waves (parallel wave number k|| = 0), there is no energization in the parallel direction for both background cold protons and electrons due to the negligible fluctuating electric field component in the parallel direction. In contrast, the perpendicular energization of background plasmas is rather significant, where cold protons follow unmagnetized motion while cold electrons follow drift motion due to wave electric fields. For magnetosonic waves with a finite k||, there exists a nonnegligible parallel fluctuating electric field, leading to a significant and rapid energization in the parallel direction for cold electrons. These cold electrons can also be efficiently energized in the perpendicular direction due to the interaction with the magnetosonic wave fields in the perpendicular direction. However, cold protons can be only heated in the perpendicular direction, which is likely caused by the higher-order resonances with magnetosonic waves. The potential impacts of magnetosonic waves on the energization of the background cold plasmas in the Earth's inner magnetosphere are also discussed in this paper.

Parallel-vector computation for linear structural analysis and non-linear unconstrained optimization problems

NASA Technical Reports Server (NTRS)

Nguyen, D. T.; Al-Nasra, M.; Zhang, Y.; Baddourah, M. A.; Agarwal, T. K.; Storaasli, O. O.; Carmona, E. A.

1991-01-01

Several parallel-vector computational improvements to the unconstrained optimization procedure are described which speed up the structural analysis-synthesis process. A fast parallel-vector Choleski-based equation solver, pvsolve, is incorporated into the well-known SAP-4 general-purpose finite-element code. The new code, denoted PV-SAP, is tested for static structural analysis. Initial results on a four processor CRAY 2 show that using pvsolve reduces the equation solution time by a factor of 14-16 over the original SAP-4 code. In addition, parallel-vector procedures for the Golden Block Search technique and the BFGS method are developed and tested for nonlinear unconstrained optimization. A parallel version of an iterative solver and the pvsolve direct solver are incorporated into the BFGS method. Preliminary results on nonlinear unconstrained optimization test problems, using pvsolve in the analysis, show excellent parallel-vector performance indicating that these parallel-vector algorithms can be used in a new generation of finite-element based structural design/analysis-synthesis codes.

Crystal structure of a poly(rA) staggered zipper at acidic pH: evidence that adenine N1 protonation mediates parallel double helix formation

DOE PAGES

Gleghorn, Michael L.; Zhao, Jianbo; Turner, Douglas H.; ...

2016-06-10

We have solved at 1.07 Å resolution the X-ray crystal structure of a polyriboadenylic acid (poly(rA)) parallel and continuous double helix. Fifty-nine years ago, double helices of poly(rA) were first proposed to form at acidic pH. Here, we show that 7-mer oligo(rA), i.e. rA 7, hybridizes and overlaps in all registers at pH 3.5 to form stacked double helices that span the crystal. Under these conditions, rA 7 forms well-ordered crystals, whereas rA 6 forms fragile crystalline-like structures, and rA 5, rA 8 and rA 11 fail to crystallize. Our findings support studies from ~50 years ago: one showed usingmore » spectroscopic methods that duplex formation at pH 4.5 largely starts with rA 7 and begins to plateau with rA 8; another proposed a so-called ‘staggered zipper’ model in which oligo(rA) strands overlap in multiple registers to extend the helical duplex. While never shown, protonation of adenines at position N1 has been hypothesized to be critical for helix formation. Bond angles in our structure suggest that N1 is protonated on the adenines of every other rAMP–rAMP helix base pair. Lastly, our data offer new insights into poly(rA) duplex formation that may be useful in developing a pH sensor.« less

Crystal structure of a poly(rA) staggered zipper at acidic pH: evidence that adenine N1 protonation mediates parallel double helix formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gleghorn, Michael L.; Zhao, Jianbo; Turner, Douglas H.

We have solved at 1.07 Å resolution the X-ray crystal structure of a polyriboadenylic acid (poly(rA)) parallel and continuous double helix. Fifty-nine years ago, double helices of poly(rA) were first proposed to form at acidic pH. Here, we show that 7-mer oligo(rA), i.e. rA 7, hybridizes and overlaps in all registers at pH 3.5 to form stacked double helices that span the crystal. Under these conditions, rA 7 forms well-ordered crystals, whereas rA 6 forms fragile crystalline-like structures, and rA 5, rA 8 and rA 11 fail to crystallize. Our findings support studies from ~50 years ago: one showed usingmore » spectroscopic methods that duplex formation at pH 4.5 largely starts with rA 7 and begins to plateau with rA 8; another proposed a so-called ‘staggered zipper’ model in which oligo(rA) strands overlap in multiple registers to extend the helical duplex. While never shown, protonation of adenines at position N1 has been hypothesized to be critical for helix formation. Bond angles in our structure suggest that N1 is protonated on the adenines of every other rAMP–rAMP helix base pair. Lastly, our data offer new insights into poly(rA) duplex formation that may be useful in developing a pH sensor.« less

The Role of Environmental Shear and Thermodynamic Conditions in Determining the Structure and Evolution of Mesoscale Convective Systems during TOGA COARE.

NASA Astrophysics Data System (ADS)

Lemone, Margaret A.; Zipser, Edward J.; Trier, Stanley B.

1998-12-01

A collection of case studies is used to elucidate the influence of environmental soundings on the structure and evolution of the convection in the mesoscale convective systems sampled by the turboprop aircraft in the Tropical Ocean Global Atmosphere (TOGA) Coupled Ocean-Atmosphere Response Experiment (COARE). The soundings were constructed primarily from aircraft data below 5-6 km and primarily from radiosonde data at higher altitudes.The well-documented role of the vertical shear of the horizontal wind in determining the mesoscale structure of tropical convection is confirmed and extended. As noted by earlier investigators, nearly all convective bands occurring in environments with appreciable shear below a low-level wind maximum are oriented nearly normal to the shear beneath the wind maximum and propagate in the direction of the low-level shear at a speed close to the wind maximum; when there is appreciable shear at middle levels (800-400 mb), convective bands form parallel to the shear. With appreciable shear at both levels, the lower-level shear determines the orientation of the primary convective bands. If the midlevel shear is opposite the low-level shear, secondary bands parallel to the midlevel shear will extend rearward from the primary band in later stages of its evolution; if the midlevel shear is 90 degrees to the low-level shear, the primary band will retain its two-dimensional mesoscale structure. Convection has no obvious mesoscale organization on days with little shear or days with widespread convection.Environmental temperatures and humidities have no obvious effect on the mesoscale convective pattern, but they affect COARE convection in other ways. The high tops of COARE convection are related to high parcel equilibrium levels, which approach 100 mb in some cases. Convective available potential energies are larger than those in the GARP (Global Atmospheric Research Program) Atlantic Tropical Experiment (GATE) mainly because of the higher equilibrium levels. The buoyancy integrated over the lowest 500 mb is similar for the two experiments. Convective inihibitions are small, enabling convection to propagate with only weak forcing. Comparison of slow-moving shear-parallel bands in COARE and GATE suggests that lower relative humidities between the top of the mixed layer and 500 mb can shorten their lifetimes significantly.COARE mesoscale organization and evolution differs from what was observed in GATE. Less-organized convection is more common in COARE. Of the convective bands observed, a greater fraction in COARE are faster-moving, shear-perpendicular squall lines. GATE slow-moving lines tend to be longer lived than those for COARE. The differences are probably traceable to differences in environmental shear and relative humidity, respectively.

Simulation of continuously logical base cells (CL BC) with advanced functions for analog-to-digital converters and image processors

NASA Astrophysics Data System (ADS)

Krasilenko, Vladimir G.; Lazarev, Alexander A.; Nikitovich, Diana V.

2017-10-01

The paper considers results of design and modeling of continuously logical base cells (CL BC) based on current mirrors (CM) with functions of preliminary analogue and subsequent analogue-digital processing for creating sensor multichannel analog-to-digital converters (SMC ADCs) and image processors (IP). For such with vector or matrix parallel inputs-outputs IP and SMC ADCs it is needed active basic photosensitive cells with an extended electronic circuit, which are considered in paper. Such basic cells and ADCs based on them have a number of advantages: high speed and reliability, simplicity, small power consumption, high integration level for linear and matrix structures. We show design of the CL BC and ADC of photocurrents and their various possible implementations and its simulations. We consider CL BC for methods of selection and rank preprocessing and linear array of ADCs with conversion to binary codes and Gray codes. In contrast to our previous works here we will dwell more on analogue preprocessing schemes for signals of neighboring cells. Let us show how the introduction of simple nodes based on current mirrors extends the range of functions performed by the image processor. Each channel of the structure consists of several digital-analog cells (DC) on 15-35 CMOS. The amount of DC does not exceed the number of digits of the formed code, and for an iteration type, only one cell of DC, complemented by the device of selection and holding (SHD), is required. One channel of ADC with iteration is based on one DC-(G) and SHD, and it has only 35 CMOS transistors. In such ADCs easily parallel code can be realized and also serial-parallel output code. The circuits and simulation results of their design with OrCAD are shown. The supply voltage of the DC is 1.8÷3.3V, the range of an input photocurrent is 0.1÷24μA, the transformation time is 20÷30nS at 6-8 bit binary or Gray codes. The general power consumption of the ADC with iteration is only 50÷100μW, if the maximum input current is 4μA. Such simple structure of linear array of ADCs with low power consumption and supply voltage 3.3V, and at the same time with good dynamic characteristics (frequency of digitization even for 1.5μm CMOS-technologies is 40÷50 MHz, and can be increased up to 10 times) and accuracy characteristics are show. The SMC ADCs based on CL BC and CM opens new prospects for realization of linear and matrix IP and photo-electronic structures with matrix operands, which are necessary for neural networks, digital optoelectronic processors, neural-fuzzy controllers.

Crystal Structure of a Super Leucine Zipper an Extended Two-Stranded Super Long Coiled Coil

DOE Office of Scientific and Technical Information (OSTI.GOV)

J Diao

2011-12-31

Coiled coil is a ubiquitous structural motif in proteins, with two to seven alpha helices coiled together like the strands of a rope, and coiled coil folding and assembly is not completely understood. A GCN4 leucine zipper mutant with four mutations of K3A, D7A, Y17W, and H18N has been designed, and the crystal structure has been determined at 1.6 {angstrom} resolution. The peptide monomer shows a helix trunk with short curved N- and C-termini. In the crystal, two monomers cross in 35{sup o} and form an X-shaped dimer, and each X-shaped dimer is welded into the next one through stickymore » hydrophobic ends, thus forming an extended two-stranded, parallel, super long coiled coil rather than a discrete, two-helix coiled coil of the wild-type GCN4 leucine zipper. Leucine residues appear at every seventh position in the super long coiled coil, suggesting that it is an extended super leucine zipper. Compared to the wild-type leucine zipper, the N-terminus of the mutant has a dramatic conformational change and the C-terminus has one more residue Glu 32 determined. The mutant X-shaped dimer has a large crossing angle of 35{sup o} instead of 18{sup o} in the wild-type dimer. The results show a novel assembly mode and oligomeric state of coiled coil, and demonstrate that mutations may affect folding and assembly of the overall coiled coil. Analysis of the formation mechanism of the super long coiled coil may help understand and design self-assembling protein fibers.« less

Bifurcations of edge states—topologically protected and non-protected—in continuous 2D honeycomb structures

NASA Astrophysics Data System (ADS)

Fefferman, C. L.; Lee-Thorp, J. P.; Weinstein, M. I.

2016-03-01

Edge states are time-harmonic solutions to energy-conserving wave equations, which are propagating parallel to a line-defect or ‘edge’ and are localized transverse to it. This paper summarizes and extends the authors’ work on the bifurcation of topologically protected edge states in continuous two-dimensional (2D) honeycomb structures. We consider a family of Schrödinger Hamiltonians consisting of a bulk honeycomb potential and a perturbing edge potential. The edge potential interpolates between two different periodic structures via a domain wall. We begin by reviewing our recent bifurcation theory of edge states for continuous 2D honeycomb structures (http://arxiv.org/abs/1506.06111). The topologically protected edge state bifurcation is seeded by the zero-energy eigenstate of a one-dimensional Dirac operator. We contrast these protected bifurcations with (more common) non-protected bifurcations from spectral band edges, which are induced by bound states of an effective Schrödinger operator. Numerical simulations for honeycomb structures of varying contrasts and ‘rational edges’ (zigzag, armchair and others), support the following scenario: (a) for low contrast, under a sign condition on a distinguished Fourier coefficient of the bulk honeycomb potential, there exist topologically protected edge states localized transverse to zigzag edges. Otherwise, and for general edges, we expect long lived edge quasi-modes which slowly leak energy into the bulk. (b) For an arbitrary rational edge, there is a threshold in the medium-contrast (depending on the choice of edge) above which there exist topologically protected edge states. In the special case of the armchair edge, there are two families of protected edge states; for each parallel quasimomentum (the quantum number associated with translation invariance) there are edge states which propagate in opposite directions along the armchair edge.

Neural representations and mechanisms for the performance of simple speech sequences

PubMed Central

Bohland, Jason W.; Bullock, Daniel; Guenther, Frank H.

2010-01-01

Speakers plan the phonological content of their utterances prior to their release as speech motor acts. Using a finite alphabet of learned phonemes and a relatively small number of syllable structures, speakers are able to rapidly plan and produce arbitrary syllable sequences that fall within the rules of their language. The class of computational models of sequence planning and performance termed competitive queuing (CQ) models have followed Lashley (1951) in assuming that inherently parallel neural representations underlie serial action, and this idea is increasingly supported by experimental evidence. In this paper we develop a neural model that extends the existing DIVA model of speech production in two complementary ways. The new model includes paired structure and content subsystems (cf. MacNeilage, 1998) that provide parallel representations of a forthcoming speech plan, as well as mechanisms for interfacing these phonological planning representations with learned sensorimotor programs to enable stepping through multi-syllabic speech plans. On the basis of previous reports, the model’s components are hypothesized to be localized to specific cortical and subcortical structures, including the left inferior frontal sulcus, the medial premotor cortex, the basal ganglia and thalamus. The new model, called GODIVA (Gradient Order DIVA), thus fills a void in current speech research by providing formal mechanistic hypotheses about both phonological and phonetic processes that are grounded by neuroanatomy and physiology. This framework also generates predictions that can be tested in future neuroimaging and clinical case studies. PMID:19583476

Pteros: fast and easy to use open-source C++ library for molecular analysis.

PubMed

Yesylevskyy, Semen O

2012-07-15

An open-source Pteros library for molecular modeling and analysis of molecular dynamics trajectories for C++ programming language is introduced. Pteros provides a number of routine analysis operations ranging from reading and writing trajectory files and geometry transformations to structural alignment and computation of nonbonded interaction energies. The library features asynchronous trajectory reading and parallel execution of several analysis routines, which greatly simplifies development of computationally intensive trajectory analysis algorithms. Pteros programming interface is very simple and intuitive while the source code is well documented and easily extendible. Pteros is available for free under open-source Artistic License from http://sourceforge.net/projects/pteros/. Copyright © 2012 Wiley Periodicals, Inc.

Performance Characteristics of the Multi-Zone NAS Parallel Benchmarks

NASA Technical Reports Server (NTRS)

Jin, Haoqiang; VanderWijngaart, Rob F.

2003-01-01

We describe a new suite of computational benchmarks that models applications featuring multiple levels of parallelism. Such parallelism is often available in realistic flow computations on systems of grids, but had not previously been captured in bench-marks. The new suite, named NPB Multi-Zone, is extended from the NAS Parallel Benchmarks suite, and involves solving the application benchmarks LU, BT and SP on collections of loosely coupled discretization meshes. The solutions on the meshes are updated independently, but after each time step they exchange boundary value information. This strategy provides relatively easily exploitable coarse-grain parallelism between meshes. Three reference implementations are available: one serial, one hybrid using the Message Passing Interface (MPI) and OpenMP, and another hybrid using a shared memory multi-level programming model (SMP+OpenMP). We examine the effectiveness of hybrid parallelization paradigms in these implementations on three different parallel computers. We also use an empirical formula to investigate the performance characteristics of the multi-zone benchmarks.

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

Evaluation of targeted exome sequencing for 28 protein-based blood group systems, including the homologous gene systems, for blood group genotyping.

PubMed

Schoeman, Elizna M; Lopez, Genghis H; McGowan, Eunike C; Millard, Glenda M; O'Brien, Helen; Roulis, Eileen V; Liew, Yew-Wah; Martin, Jacqueline R; McGrath, Kelli A; Powley, Tanya; Flower, Robert L; Hyland, Catherine A

2017-04-01

Blood group single nucleotide polymorphism genotyping probes for a limited range of polymorphisms. This study investigated whether massively parallel sequencing (also known as next-generation sequencing), with a targeted exome strategy, provides an extended blood group genotype and the extent to which massively parallel sequencing correctly genotypes in homologous gene systems, such as RH and MNS. Donor samples (n = 28) that were extensively phenotyped and genotyped using single nucleotide polymorphism typing, were analyzed using the TruSight One Sequencing Panel and MiSeq platform. Genes for 28 protein-based blood group systems, GATA1, and KLF1 were analyzed. Copy number variation analysis was used to characterize complex structural variants in the GYPC and RH systems. The average sequencing depth per target region was 66.2 ± 39.8. Each sample harbored on average 43 ± 9 variants, of which 10 ± 3 were used for genotyping. For the 28 samples, massively parallel sequencing variant sequences correctly matched expected sequences based on single nucleotide polymorphism genotyping data. Copy number variation analysis defined the Rh C/c alleles and complex RHD hybrids. Hybrid RHD*D-CE-D variants were correctly identified, but copy number variation analysis did not confidently distinguish between D and CE exon deletion versus rearrangement. The targeted exome sequencing strategy employed extended the range of blood group genotypes detected compared with single nucleotide polymorphism typing. This single-test format included detection of complex MNS hybrid cases and, with copy number variation analysis, defined RH hybrid genes along with the RHCE*C allele hitherto difficult to resolve by variant detection. The approach is economical compared with whole-genome sequencing and is suitable for a red blood cell reference laboratory setting. © 2017 AABB.

Tectonics and Current Plate Motions of Northern Vancouver Island and the Adjacent Mainland

NASA Astrophysics Data System (ADS)

Jiang, Y.; Leonard, L. J.; Henton, J.; Hyndman, R. D.

2016-12-01

Northern Vancouver Island comprises a complex transition zone along the western margin of the North America plate, between the subducting Juan de Fuca plate to the south and the transcurrent Queen Charlotte Fault to the north off Haida Gwaii. The tectonic history and seismic potential for this region are unclear. Here we present current plate motions for northern Vancouver Island and the adjacent mainland, determined from continuous and campaign GPS measurements processed in a consistent manner. Immediately to the north of the mid-Vancouver Island Nootka Fault Zone, the northern limit of Juan de Fuca plate subduction, GPS velocity vectors show slower Explorer plate subduction than the Juan de Fuca Plate. Off northernmost Vancouver Island, the Winona Block is possibly converging at a slow rate that decreases northward to zero. We find a constant northward margin-parallel translation of up to 5 mm/year from northern Vancouver Island extending to Alaska. The southern limit of this translation coincides with areas of high heat flow that may reflect extension and the northern limit of episodic tremor and slip (ETS) on the Cascadia megathrust. The origin of the northward translation is poorly understood. We find a mainland coastal shear zone extends as far south as northern Vancouver Island where the offshore plate boundary is likely subduction. The pattern of the observed coastal shear cannot reflect interseismic locking on a major offshore transcurrent fault. The geodetically determined mainland coastal zone velocities decrease landward from 5 to 0 mm/yr across a region where no active faults have been identified and there is very little current seismicity. In Haida Gwaii, oblique convergence is apparent in the GPS data, consistent with partitioning between margin-parallel and margin-perpendicular strain. After removing the margin parallel translation from the data, we determine an average maximum locking depth of 15 km for the Queen Charlotte transcurrent fault, consistent with seismicity and seismic structure data.

Crystal Structure of the Central Coiled-Coil Domain from Human Liprin-[beta]2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stafford, Ryan L.; Tang, Ming-Yun; Sawaya, Michael R.

2012-02-07

Liprins are a conserved family of scaffolding proteins important for the proper regulation and development of neuronal synapses. Humans have four liprin-{alpha}s and two liprin-{beta}s which all contain long coiled-coil domains followed by three tandem SAM domains. Complex interactions between the coiled-coil and SAM domains are thought to create liprin scaffolds, but the structural and biochemical properties of these domains remain largely uncharacterized. In this study we find that the human liprin-{beta}2 coiled-coil forms an extended dimer. Several protease-resistant subdomains within the liprin-{beta}1 and liprin-{beta}2 coiled-coils were also identified. A 2.0 {angstrom} crystal structure of the central, protease-resistant core ofmore » the liprin-{beta}2 coiled-coil reveals a parallel helix orientation. These studies represent an initial step toward determining the overall architecture of liprin scaffolds and understanding the molecular basis for their synaptic functions.« less

Geology, Murzuk oil development could boost S. W. Libya prospects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thomas, D.

1995-03-06

With the recent involvement of Repsol, Total, and OMV in developing the 2 billion bbl oil-in-place Murzuk field complex, an infrastructure will be finally constructed in western Libya which will act as a precursor to more exploration activity and development projects in the Murzuk and Ghadames basins. Murzuk, an intra-cratonic sag basin, is a huge ladle-shaped structural basin covering more than 400,000 sq km and extending beyond the borders of southern Libya. The structure of the area is quite simple. The sub-horizontal or gently dipping strata are faulted and the faults are most frequently parallel to the anticlinal axis. Tectonicmore » movements affected the basin to a greater or lesser degree from early Paleozoic (Caledonian) to post-Eocene (Alpine) times. The paper describes the exploration history; stratigraphy; the Ordovician, Silurian and Devonian, and Carboniferous reservoirs; source rocks; oil gravity and gas content; hydrogeologic constraints; aquifer influence on hydrocarbon accumulation; geologic structures; Murzuk field development; and acreage availability.« less

Tectonic position and geological manifestations of the Mogod (Central Mongolia), January 5, 1967, earthquake (a view after 40 years)

USGS Publications Warehouse

Rogozhin, E.A.; Imaev, V.S.; Smekalin, O.P.; Schwartz, D.P.

2008-01-01

The earthquake source, reaching the surface in the form of an extended system of faults, encompassed the N-S and NW-SE planes of two large faults near their juncture zone. A revised seismotectonic study of the system of coseismic ruptures performed after many years revealed a complex structure of primary coseismic ruptures in the juncture area of fault branches of different directions. In addition to the two major faults, the juncture zone consists of intersecting or parallel branches of both structural directions. The trench study and detailed mapping of the shallow structure of the seismic rupture characterizes it as a right-lateral-thrust fault on the N-S branch and a strike-slip-reverse fault on the NW-SE branch. Results of our paleoseismogeological study indicate that equally strong earthquakes are likely to have occurred in the same seismic source in the past (about 8000 and 160 years ago). ?? Pleiades Publishing, Ltd. 2008.

Modeling the coevolution of topology and traffic on weighted technological networks

NASA Astrophysics Data System (ADS)

Xie, Yan-Bo; Wang, Wen-Xu; Wang, Bing-Hong

2007-02-01

For many technological networks, the network structures and the traffic taking place on them mutually interact. The demands of traffic increment spur the evolution and growth of the networks to maintain their normal and efficient functioning. In parallel, a change of the network structure leads to redistribution of the traffic. In this paper, we perform an extensive numerical and analytical study, extending results of Wang [Phys. Rev. Lett. 94, 188702 (2005)]. By introducing a general strength-coupling interaction driven by the traffic increment between any pair of vertices, our model generates networks of scale-free distributions of strength, weight, and degree. In particular, the obtained nonlinear correlation between vertex strength and degree, and the disassortative property demonstrate that the model is capable of characterizing weighted technological networks. Moreover, the generated graphs possess both dense clustering structures and an anticorrelation between vertex clustering and degree, which are widely observed in real-world networks. The corresponding theoretical predictions are well consistent with simulation results.

User's Guide for ENSAERO_FE Parallel Finite Element Solver

NASA Technical Reports Server (NTRS)

Eldred, Lloyd B.; Guruswamy, Guru P.

1999-01-01

A high fidelity parallel static structural analysis capability is created and interfaced to the multidisciplinary analysis package ENSAERO-MPI of Ames Research Center. This new module replaces ENSAERO's lower fidelity simple finite element and modal modules. Full aircraft structures may be more accurately modeled using the new finite element capability. Parallel computation is performed by breaking the full structure into multiple substructures. This approach is conceptually similar to ENSAERO's multizonal fluid analysis capability. The new substructure code is used to solve the structural finite element equations for each substructure in parallel. NASTRANKOSMIC is utilized as a front end for this code. Its full library of elements can be used to create an accurate and realistic aircraft model. It is used to create the stiffness matrices for each substructure. The new parallel code then uses an iterative preconditioned conjugate gradient method to solve the global structural equations for the substructure boundary nodes.

Applications and accuracy of the parallel diagonal dominant algorithm

NASA Technical Reports Server (NTRS)

Sun, Xian-He

1993-01-01

The Parallel Diagonal Dominant (PDD) algorithm is a highly efficient, ideally scalable tridiagonal solver. In this paper, a detailed study of the PDD algorithm is given. First the PDD algorithm is introduced. Then the algorithm is extended to solve periodic tridiagonal systems. A variant, the reduced PDD algorithm, is also proposed. Accuracy analysis is provided for a class of tridiagonal systems, the symmetric, and anti-symmetric Toeplitz tridiagonal systems. Implementation results show that the analysis gives a good bound on the relative error, and the algorithm is a good candidate for the emerging massively parallel machines.

ERTS-1 image contributes to understanding of geologic structures related to Managua earthquake, 1972

NASA Technical Reports Server (NTRS)

Carter, W. D.; Eaton, G. P.

1973-01-01

ERTS-1 imaged the western portion of Nicaragua on December 24, 1972, one day after the central part of the city of Managua was devastated by a major earthquake which measured 5.6 on the Richter scale. ERTS-1 images reveal sets of lineaments (which may reflect fault systems) along any one of which movement could have taken place. One set includes a line of active volcanoes that parallels the coast and constitutes the southwestern edge of the Nicaraguan Depression, a regional graben which cuts obliquely across the Central American isthmus. This trend is offset approximately 10km in a right lateral geometric sense just west of the city of Managua. A parallel lineament, north of Lake Managua, marks the northeast edge of the graben. A second set, extends northward to northwestward from the mouth of the Rio Grande (Viejo) north of Lake Managua and can be projected southward across the lake to Managua. It is this set along which geometric offset of the volcanic lineament appears to have taken place.

A High Order, Locally-Adaptive Method for the Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Chan, Daniel

1998-11-01

I have extended the FOSLS method of Cai, Manteuffel and McCormick (1997) and implemented it within the framework of a spectral element formulation using the Legendre polynomial basis function. The FOSLS method solves the Navier-Stokes equations as a system of coupled first-order equations and provides the ellipticity that is needed for fast iterative matrix solvers like multigrid to operate efficiently. Each element is treated as an object and its properties are self-contained. Only C^0 continuity is imposed across element interfaces; this design allows local grid refinement and coarsening without the burden of having an elaborate data structure, since only information along element boundaries is needed. With the FORTRAN 90 programming environment, I can maintain a high computational efficiency by employing a hybrid parallel processing model. The OpenMP directives provides parallelism in the loop level which is executed in a shared-memory SMP and the MPI protocol allows the distribution of elements to a cluster of SMP's connected via a commodity network. This talk will provide timing results and a comparison with a second order finite difference method.

Full-field drift Hamiltonian particle orbits in 3D geometry

NASA Astrophysics Data System (ADS)

Cooper, W. A.; Graves, J. P.; Brunner, S.; Isaev, M. Yu

2011-02-01

A Hamiltonian/Lagrangian theory to describe guiding centre orbit drift motion which is canonical in the Boozer coordinate frame has been extended to include full electromagnetic perturbed fields in anisotropic pressure 3D equilibria with nested magnetic flux surfaces. A redefinition of the guiding centre velocity to eliminate the motion due to finite equilibrium radial magnetic fields and the choice of a gauge condition that sets the radial component of the electromagnetic vector potential to zero are invoked to guarantee that the Boozer angular coordinates retain the canonical structure. The canonical momenta are identified and the guiding centre particle radial drift motion and parallel gyroradius evolution are derived. The particle coordinate position is linearly modified by wave-particle interactions. All the nonlinear wave-wave interactions appear explicitly only in the evolution of the parallel gyroradius. The radial variation of the electrostatic potential is related to the binormal component of the displacement vector for MHD-type perturbations. The electromagnetic vector potential projections can then be determined from the electrostatic potential and the radial component of the MHD displacement vector.

Crystal structure of dipotassium N-carbodi­thio­ato-l-prolinate trihydrate

PubMed Central

2017-01-01

The mol­ecular and crystal structure of the l-proline-derived di­thio­carbamate–carboxyl­ate compound poly[tri-μ-aqua-(μ-2-carboxyl­atopyrrolidine-1-carbodi­thio­ato)dipotassium], [K2(C6H7NO2S2)(H2O)3]n or K2(SSC–NC4H7–COO)·3H2O, has been determined. The di­thio­carbamate moiety displays a unique coordination mode, comprising a ‘side-on’ π-coordinated K+ cation besides a commonly σ-chelated K+ cation. By bridging coordination of the CSS group, COO group and water mol­ecules, the K+ cations are linked into a two-dimensional coordination polymer extending parallel to the ab plane. These layers are again inter­connected by O—H⋯S hydrogen bonds. PMID:28932478

Distribution of blocking temperatures in nano-oxide layers of specular spin valves

NASA Astrophysics Data System (ADS)

Ventura, J.; Araujo, J. P.; Sousa, J. B.; Veloso, A.; Freitas, P. P.

2007-06-01

Specular spin valves show enhanced giant magnetoresistive (GMR) ratio when compared to other, simpler, spin valve structures. The enhancement of GMR results from specular reflection in nano-oxide layers (NOLs) formed by the partial oxidation of the pinned and free layer. These oxides forming the NOL order antiferromagnetically (AFM) below a temperature T ˜175 K. Here, we study the effects of the pinned layer magnetization and its domain structure on the AFM ordering of the NOL by performing field cooling measurements with different cooling fields (H0). We observe enhanced (reduced) exchange field and magnetoresistive ratio for H0>0(<0), i.e., parallel (antiparallel) to the pinned magnetization. These measurements allowed us to confirm the existence of a wide distribution of blocking temperatures (TB) in the NOL of specular spin valves, having a maximum at T ≈175 K, and extending to NOL regions with TB as low as 15 K.

4,4′-[Ethylenebis(nitrilomethylidyne)]dibenzonitrile

PubMed Central

Kia, Reza; Fun, Hoong-Kun; Kargar, Hadi

2009-01-01

The mol­ecule of the title Schiff base compound, C18H14N4, lies across a crystallographic inversion centre and adopts an E configuration with respect to the azomethine (C=N) bonds. The imino groups are coplanar with the aromatic rings with a maximum deviation of 0.1574 (12) Å for the N atom. Within the mol­ecule, the planar units are parallel, but extend in opposite directions from the dimethyl­ene bridge. In the crystal structure, pairs of inter­molecular C—H⋯N hydrogen bonds link neighbouring mol­ecules into centrosymmetric dimers with R 2 2(10) ring motifs. An inter­esting feature of the crystal structure is the short inter­molecular C⋯C inter­action with a distance of 3.3821 (13) Å, which is shorter than the sum of the van der Waals radius of a carbon atom. PMID:21582425

N,N′-Bis(3-chloro-2-fluoro­benzyl­idene)ethane-1,2-diamine

PubMed Central

Fun, Hoong-Kun; Kia, Reza

2008-01-01

The mol­ecule of the title centrosymmetric Schiff base compound, C16H12Cl2F2N2, adopts an E configuration with respect to the azomethine C=N bond. The imino groups are coplanar with the aromatic rings. Within the mol­ecule, the planar units are parallel, but extend in opposite directions from the dimethyl­ene bridge. An inter­esting feature of the crystal structure is the short inter­molecular Cl⋯F [3.1747 (5) Å] inter­actions, which are shorter than the sum of the van der Waals radii of these atoms. These inter­actions link neighbouring mol­ecules along the b axis. The crystal structure is further stabilized by π–π inter­actions, with a centroid–centroid distance of 3.5244 (4) Å. PMID:21201124

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klesmith, Justin R.; Bacik, John -Paul; Michalczyk, Ryszard

Synthetic metabolic pathways often suffer from low specific productivity, and new methods that quickly assess pathway functionality for many thousands of variants are urgently needed. Here we present an approach that enables the rapid and parallel determination of sequence effects on flux for complete gene-encoding sequences. We show that this method can be used to determine the effects of over 8000 single point mutants of a pyrolysis oil catabolic pathway implanted in Escherichia coli. Experimental sequence-function data sets predicted whether fitness-enhancing mutations to the enzyme levoglucosan kinase resulted from enhanced catalytic efficiency or enzyme stability. A structure of one designmore » incorporating 38 mutations elucidated the structural basis of high fitness mutations. One design incorporating 15 beneficial mutations supported a 15-fold improvement in growth rate and greater than 24-fold improvement in enzyme activity relative to the starting pathway. Lastly, this technique can be extended to improve a wide variety of designed pathways.« less

Force user's manual, revised

NASA Technical Reports Server (NTRS)

Jordan, Harry F.; Benten, Muhammad S.; Arenstorf, Norbert S.; Ramanan, Aruna V.

1987-01-01

A methodology for writing parallel programs for shared memory multiprocessors has been formalized as an extension to the Fortran language and implemented as a macro preprocessor. The extended language is known as the Force, and this manual describes how to write Force programs and execute them on the Flexible Computer Corporation Flex/32, the Encore Multimax and the Sequent Balance computers. The parallel extension macros are described in detail, but knowledge of Fortran is assumed.

SpecTAD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zamora, Richard; Voter, Arthur; Uberuaga, Bla

2017-10-23

The SpecTAD software represents a refactoring of the Temperature Accelerated Dynamics (TAD2) code authored by Arthur F. Voter and Blas P. Uberuaga (LA-CC-02-05). SpecTAD extends the capabilities of TAD2, by providing algorithms for both temporal and spatial parallelism. The novel algorithms for temporal parallelism include both speculation and replication based techniques. SpecTAD also offers the optional capability to dynamically link to the open-source LAMMPS package.

Teach for America, Relay Graduate School, and the Charter School Networks: The Making of a Parallel Education Structure

ERIC Educational Resources Information Center

Mungal, Angus Shiva

2016-01-01

In New York City, a partnership between Teach For America (TFA), the New York City Department of Education (NYCDOE), the Relay Graduate School of Education (Relay), and three charter school networks produced a "parallel education structure" within the public school system. Driving the partnership and the parallel education structure are…

Femtosecond laser-controlled self-assembly of amorphous-crystalline nanogratings in silicon

NASA Astrophysics Data System (ADS)

Puerto, Daniel; Garcia-Lechuga, Mario; Hernandez-Rueda, Javier; Garcia-Leis, Adianez; Sanchez-Cortes, Santiago; Solis, Javier; Siegel, Jan

2016-07-01

Self-assembly (SA) of molecular units to form regular, periodic extended structures is a powerful bottom-up technique for nanopatterning, inspired by nature. SA can be triggered in all classes of solid materials, for instance, by femtosecond laser pulses leading to the formation of laser-induced periodic surface structures (LIPSS) with a period slightly shorter than the laser wavelength. This approach, though, typically involves considerable material ablation, which leads to an unwanted increase of the surface roughness. We present a new strategy to fabricate high-precision nanograting structures in silicon, consisting of alternating amorphous and crystalline lines, with almost no material removal. The strategy can be applied to static irradiation experiments and can be extended into one and two dimensions by scanning the laser beam over the sample surface. We demonstrate that lines and areas with parallel nanofringe patterns can be written by an adequate choice of spot size, repetition rate and scan velocity, keeping a constant effective pulse number (N eff) per area for a given laser wavelength. A deviation from this pulse number leads either to inhomogeneous or ablative structures. Furthermore, we demonstrate that this approach can be used with different laser systems having widely different wavelengths (1030 nm, 800 nm, 400 nm), pulse durations (370 fs, 100 fs) and repetition rates (500 kHz, 100 Hz, single pulse) and that the grating period can also be tuned by changing the angle of laser beam incidence. The grating structures can be erased by irradiation with a single nanosecond laser pulse, triggering recrystallization of the amorphous stripes. Given the large differences in electrical conductivity between the two phases, our structures could find new applications in nanoelectronics.

Femtosecond laser-controlled self-assembly of amorphous-crystalline nanogratings in silicon.

PubMed

Puerto, Daniel; Garcia-Lechuga, Mario; Hernandez-Rueda, Javier; Garcia-Leis, Adianez; Sanchez-Cortes, Santiago; Solis, Javier; Siegel, Jan

2016-07-01

Self-assembly (SA) of molecular units to form regular, periodic extended structures is a powerful bottom-up technique for nanopatterning, inspired by nature. SA can be triggered in all classes of solid materials, for instance, by femtosecond laser pulses leading to the formation of laser-induced periodic surface structures (LIPSS) with a period slightly shorter than the laser wavelength. This approach, though, typically involves considerable material ablation, which leads to an unwanted increase of the surface roughness. We present a new strategy to fabricate high-precision nanograting structures in silicon, consisting of alternating amorphous and crystalline lines, with almost no material removal. The strategy can be applied to static irradiation experiments and can be extended into one and two dimensions by scanning the laser beam over the sample surface. We demonstrate that lines and areas with parallel nanofringe patterns can be written by an adequate choice of spot size, repetition rate and scan velocity, keeping a constant effective pulse number (N eff) per area for a given laser wavelength. A deviation from this pulse number leads either to inhomogeneous or ablative structures. Furthermore, we demonstrate that this approach can be used with different laser systems having widely different wavelengths (1030 nm, 800 nm, 400 nm), pulse durations (370 fs, 100 fs) and repetition rates (500 kHz, 100 Hz, single pulse) and that the grating period can also be tuned by changing the angle of laser beam incidence. The grating structures can be erased by irradiation with a single nanosecond laser pulse, triggering recrystallization of the amorphous stripes. Given the large differences in electrical conductivity between the two phases, our structures could find new applications in nanoelectronics.

Facilitating arrhythmia simulation: the method of quantitative cellular automata modeling and parallel running

PubMed Central

Zhu, Hao; Sun, Yan; Rajagopal, Gunaretnam; Mondry, Adrian; Dhar, Pawan

2004-01-01

Background Many arrhythmias are triggered by abnormal electrical activity at the ionic channel and cell level, and then evolve spatio-temporally within the heart. To understand arrhythmias better and to diagnose them more precisely by their ECG waveforms, a whole-heart model is required to explore the association between the massively parallel activities at the channel/cell level and the integrative electrophysiological phenomena at organ level. Methods We have developed a method to build large-scale electrophysiological models by using extended cellular automata, and to run such models on a cluster of shared memory machines. We describe here the method, including the extension of a language-based cellular automaton to implement quantitative computing, the building of a whole-heart model with Visible Human Project data, the parallelization of the model on a cluster of shared memory computers with OpenMP and MPI hybrid programming, and a simulation algorithm that links cellular activity with the ECG. Results We demonstrate that electrical activities at channel, cell, and organ levels can be traced and captured conveniently in our extended cellular automaton system. Examples of some ECG waveforms simulated with a 2-D slice are given to support the ECG simulation algorithm. A performance evaluation of the 3-D model on a four-node cluster is also given. Conclusions Quantitative multicellular modeling with extended cellular automata is a highly efficient and widely applicable method to weave experimental data at different levels into computational models. This process can be used to investigate complex and collective biological activities that can be described neither by their governing differentiation equations nor by discrete parallel computation. Transparent cluster computing is a convenient and effective method to make time-consuming simulation feasible. Arrhythmias, as a typical case, can be effectively simulated with the methods described. PMID:15339335

Anti-parallel versus Component Reconnection at the Earth Magnetopause

NASA Astrophysics Data System (ADS)

Trattner, K. J.; Burch, J. L.; Ergun, R.; Eriksson, S.; Fuselier, S. A.; Gomez, R. G.; Giles, B. L.; Steven, P. M.; Strangeway, R. J.; Wilder, F. D.

2017-12-01

Magnetic reconnection at the Earth's magnetopause is discussed and has been observed as anti-parallel and component reconnection. While anti-parallel reconnection occurs between magnetic field lines of (ideally) exactly opposite polarity, component reconnection (also known as the tilted X-line model) predicts the location of the reconnection line to be anchored at the sub-solar point and extend continuously along the dayside magnetopause, while the ratio of the IMF By/Bz component determines the tilt of the X-line relative to the equatorial plane.A reconnection location prediction model known as the Maximum Magnetic Shear Model combines these two scenarios. The model predicts that during dominant IMF By conditions, magnetic reconnection occurs along an extended line across the dayside magnetopause but generally not through the sub-solar point (as predicted in the original tilted X-line model). Rather, the line follows the ridge of maximum magnetic shear across the dayside magnetopause. In contrast, for dominant IMF Bz (155° < tan-1(By/Bz) < 205°) or dominant Bx (|Bx|/B > 0.7) conditions, the reconnection location bifurcates and traces to high-latitudes, in close agreement with the anti-parallel reconnection scenario, and does not cross the dayside magnetopause as a single tilted reconnection line. Using observations from the Magnetospheric MultiScale missions during a magnetopause crossing when the IMF rotated from an dominate IMF BZ to a dominant IMF BY field we will investigate when the transition between the anti-parallel and tilted X-line scenarios occurs.

Machine Learning Based Online Performance Prediction for Runtime Parallelization and Task Scheduling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, J; Ma, X; Singh, K

2008-10-09

With the emerging many-core paradigm, parallel programming must extend beyond its traditional realm of scientific applications. Converting existing sequential applications as well as developing next-generation software requires assistance from hardware, compilers and runtime systems to exploit parallelism transparently within applications. These systems must decompose applications into tasks that can be executed in parallel and then schedule those tasks to minimize load imbalance. However, many systems lack a priori knowledge about the execution time of all tasks to perform effective load balancing with low scheduling overhead. In this paper, we approach this fundamental problem using machine learning techniques first to generatemore » performance models for all tasks and then applying those models to perform automatic performance prediction across program executions. We also extend an existing scheduling algorithm to use generated task cost estimates for online task partitioning and scheduling. We implement the above techniques in the pR framework, which transparently parallelizes scripts in the popular R language, and evaluate their performance and overhead with both a real-world application and a large number of synthetic representative test scripts. Our experimental results show that our proposed approach significantly improves task partitioning and scheduling, with maximum improvements of 21.8%, 40.3% and 22.1% and average improvements of 15.9%, 16.9% and 4.2% for LMM (a real R application) and synthetic test cases with independent and dependent tasks, respectively.« less

A FAST ITERATIVE METHOD FOR SOLVING THE EIKONAL EQUATION ON TRIANGULATED SURFACES*

PubMed Central

Fu, Zhisong; Jeong, Won-Ki; Pan, Yongsheng; Kirby, Robert M.; Whitaker, Ross T.

2012-01-01

This paper presents an efficient, fine-grained parallel algorithm for solving the Eikonal equation on triangular meshes. The Eikonal equation, and the broader class of Hamilton–Jacobi equations to which it belongs, have a wide range of applications from geometric optics and seismology to biological modeling and analysis of geometry and images. The ability to solve such equations accurately and efficiently provides new capabilities for exploring and visualizing parameter spaces and for solving inverse problems that rely on such equations in the forward model. Efficient solvers on state-of-the-art, parallel architectures require new algorithms that are not, in many cases, optimal, but are better suited to synchronous updates of the solution. In previous work [W. K. Jeong and R. T. Whitaker, SIAM J. Sci. Comput., 30 (2008), pp. 2512–2534], the authors proposed the fast iterative method (FIM) to efficiently solve the Eikonal equation on regular grids. In this paper we extend the fast iterative method to solve Eikonal equations efficiently on triangulated domains on the CPU and on parallel architectures, including graphics processors. We propose a new local update scheme that provides solutions of first-order accuracy for both architectures. We also propose a novel triangle-based update scheme and its corresponding data structure for efficient irregular data mapping to parallel single-instruction multiple-data (SIMD) processors. We provide detailed descriptions of the implementations on a single CPU, a multicore CPU with shared memory, and SIMD architectures with comparative results against state-of-the-art Eikonal solvers. PMID:22641200

NEUTRONIC REACTORS

DOEpatents

Wigner, E.P.

1960-11-22

A nuclear reactor is described wherein horizontal rods of thermal- neutron-fissionable material are disposed in a body of heavy water and extend through and are supported by spaced parallel walls of graphite.

Parallel processing for nonlinear dynamics simulations of structures including rotating bladed-disk assemblies

NASA Technical Reports Server (NTRS)

Hsieh, Shang-Hsien

1993-01-01

The principal objective of this research is to develop, test, and implement coarse-grained, parallel-processing strategies for nonlinear dynamic simulations of practical structural problems. There are contributions to four main areas: finite element modeling and analysis of rotational dynamics, numerical algorithms for parallel nonlinear solutions, automatic partitioning techniques to effect load-balancing among processors, and an integrated parallel analysis system.

Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation.

PubMed

Yazawa, Koji; Suzuki, Furitsu; Nishiyama, Yusuke; Ohata, Takuya; Aoki, Akihiro; Nishimura, Katsuyuki; Kaji, Hironori; Shimizu, Tadashi; Asakura, Tetsuo

2012-11-25

The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

SciSpark's SRDD : A Scientific Resilient Distributed Dataset for Multidimensional Data

NASA Astrophysics Data System (ADS)

Palamuttam, R. S.; Wilson, B. D.; Mogrovejo, R. M.; Whitehall, K. D.; Mattmann, C. A.; McGibbney, L. J.; Ramirez, P.

2015-12-01

Remote sensing data and climate model output are multi-dimensional arrays of massive sizes locked away in heterogeneous file formats (HDF5/4, NetCDF 3/4) and metadata models (HDF-EOS, CF) making it difficult to perform multi-stage, iterative science processing since each stage requires writing and reading data to and from disk. We have developed SciSpark, a robust Big Data framework, that extends ApacheTM Spark for scaling scientific computations. Apache Spark improves the map-reduce implementation in ApacheTM Hadoop for parallel computing on a cluster, by emphasizing in-memory computation, "spilling" to disk only as needed, and relying on lazy evaluation. Central to Spark is the Resilient Distributed Dataset (RDD), an in-memory distributed data structure that extends the functional paradigm provided by the Scala programming language. However, RDDs are ideal for tabular or unstructured data, and not for highly dimensional data. The SciSpark project introduces the Scientific Resilient Distributed Dataset (sRDD), a distributed-computing array structure which supports iterative scientific algorithms for multidimensional data. SciSpark processes data stored in NetCDF and HDF files by partitioning them across time or space and distributing the partitions among a cluster of compute nodes. We show usability and extensibility of SciSpark by implementing distributed algorithms for geospatial operations on large collections of multi-dimensional grids. In particular we address the problem of scaling an automated method for finding Mesoscale Convective Complexes. SciSpark provides a tensor interface to support the pluggability of different matrix libraries. We evaluate performance of the various matrix libraries in distributed pipelines, such as Nd4jTM and BreezeTM. We detail the architecture and design of SciSpark, our efforts to integrate climate science algorithms, parallel ingest and partitioning (sharding) of A-Train satellite observations from model grids. These solutions are encompassed in SciSpark, an open-source software framework for distributed computing on scientific data.

Crystal Structure of the Passenger Domain of the Escherichia coli Autotransporter EspP

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khan, Shekeb; Mian, Hira S.; Sandercock, Linda E.

2013-03-07

Autotransporters represent a large superfamily of known and putative virulence factors produced by Gram-negative bacteria. They consist of an N-terminal 'passenger domain' responsible for the specific effector functions of the molecule and a C-terminal '{beta}-domain' responsible for translocation of the passenger across the bacterial outer membrane. Here, we present the 2.5-{angstrom} crystal structure of the passenger domain of the extracellular serine protease EspP, produced by the pathogen Escherichia coli O157:H7 and a member of the serine protease autotransporters of Enterobacteriaceae (SPATEs). Like the previously structurally characterized SPATE passenger domains, the EspP passenger domain contains an extended right-handed parallel {beta}-helix precededmore » by an N-terminal globular domain housing the catalytic function of the protease. Of note, however, is the absence of a second globular domain protruding from this {beta}-helix. We describe the structure of the EspP passenger domain in the context of previous results and provide an alternative hypothesis for the function of the {beta}-helix within SPATEs.« less

Comparison of microtweezers based on three lateral thermal actuator configurations

NASA Astrophysics Data System (ADS)

Luo, J. K.; Flewitt, A. J.; Spearing, S. M.; Fleck, N. A.; Milne, W. I.

2005-06-01

Thermal actuator-based microtweezers with three different driving configurations have been designed, fabricated and characterized. Finite element analysis has been used to model the device performance. It was found that one configuration of microtweezer, based on two lateral bimorph thermal actuators, has a small displacement (tip opening of the tweezers) and a very limited operating power range. An alternative configuration consisting of two horizontal hot bars with separated beams as the arms can deliver a larger displacement with a much-extended operating power range. This structure can withstand a higher temperature due to the wider beams used, and has flexible arms for increased displacement. Microtweezers driven by a number of chevron structures in parallel have similar maximum displacements but at a cost of higher power consumption. The measured temperature of the devices confirms that the device with the chevron structure can deliver the largest displacement for a given working temperature, while the bimorph thermal actuator design has the highest operating temperature at the same power due to its thin hot arm, and is prone to structural failure.

Fish-bone-structured acoustic sensor toward silicon cochlear systems

NASA Astrophysics Data System (ADS)

Harada, Muneo; Ikeuchi, Naoki; Fukui, Shoichi; Ando, Shigeru

1998-09-01

This paper describes a micro mechanical acoustic sensor modeling the basilar membrane of the human cochlea. The skeleton of the acoustic sensor is an array of resonators each of specific frequency selectivity. The mechanical structure of the sensor is designed using FEM analysis to have a particular geometrical structure looking like a fish bone that consists of cantilever ribs extending out from a backbone. Acoustic wave is supposed to be introduced to the diaphragm placed at one end of the backbone to travel in one way along the backbone. During traveling each frequency component of the wave is delivered to the corresponding cantilever according to its resonant frequency. The mechanical vibrations of each cantilever are detected in parallel by use of piezoresistors. The fish-bone structure is fabricated to be suspended in the air on a silicon substrate using silicon micromachining technology. We observe the frequency response of each cantilever to verify fairly sharp frequency selectivity associated with the one- way flow of the vibration energy. The present results encourage us to implement the human auditory system on a silicon chip toward the goal of silicon cochlea.

A flattened cloud core in NGC 2024

NASA Technical Reports Server (NTRS)

Ho, Paul T. P.; Peng, Yun-Lou; Torrelles, Jose M.; Gomez, Jose F.; Rodriguez, Luis F.; Canto, Jorge

1993-01-01

The (J, K) (1, 1) and (2, 2) NH3 lines were mapped toward a molecular cloud core in NGC 2024 using the VLA in its C/D-configuration. This region is associated with one of the most highly collimated molecular outflows. We find that the molecular condensations associated with the far-infrared sources FIR 5, FIR 6, and FIR 7 have kinetic temperatures of about 40 K. We also find line broadening toward FIR 6 and FIR 7. This suggests that these condensations may not be protostars heated by gravitational energy released during collapse but that they have an internal heating source. A flattened structure of ammonia emission is found extending parallel to the unipolar CO outflow structure, but displaced systematically to the east. If the NH3 emission traces the denser gas environment, there is no evidence that a dense gas structure is confining the molecular outflow. Instead, the location of the high-velocity outflow along the surface of the NH3 structure suggests that a wind is sweeping material from the surface of this elongated cloud core.

The structure of human SFPQ reveals a coiled-coil mediated polymer essential for functional aggregation in gene regulation

PubMed Central

Lee, Mihwa; Sadowska, Agata; Bekere, Indra; Ho, Diwei; Gully, Benjamin S.; Lu, Yanling; Iyer, K. Swaminathan; Trewhella, Jill; Fox, Archa H.; Bond, Charles S.

2015-01-01

SFPQ, (a.k.a. PSF), is a human tumor suppressor protein that regulates many important functions in the cell nucleus including coordination of long non-coding RNA molecules into nuclear bodies. Here we describe the first crystal structures of Splicing Factor Proline and Glutamine Rich (SFPQ), revealing structural similarity to the related PSPC1/NONO heterodimer and a strikingly extended structure (over 265 Å long) formed by an unusual anti-parallel coiled-coil that results in an infinite linear polymer of SFPQ dimers within the crystals. Small-angle X-ray scattering and transmission electron microscopy experiments show that polymerization is reversible in solution and can be templated by DNA. We demonstrate that the ability to polymerize is essential for the cellular functions of SFPQ: disruptive mutation of the coiled-coil interaction motif results in SFPQ mislocalization, reduced formation of nuclear bodies, abrogated molecular interactions and deficient transcriptional regulation. The coiled-coil interaction motif thus provides a molecular explanation for the functional aggregation of SFPQ that directs its role in regulating many aspects of cellular nucleic acid metabolism. PMID:25765647

Solar illumination geometry and its influence on the observance of geological structures in orbital imagery

NASA Astrophysics Data System (ADS)

Rodrigues, Jose Eduardo; Liu, Chan Chiang

1991-04-01

The geology of the westernmost part of Rio de Janeiro State (Brazil) is characterized by the conspicuous presence of the Alem Paraiba lineament, a large shear zone extending more than 200 km in N50-60E direction. Parts of Paraiba do Sul river and of the regional topography are strongly related to this geologic feature. Several other lineament directions complete the structural framework that can be seen on remote sensing products. According to well accepted theories of photointerpretation, LANDSAT images with low sun elevation angles should more clearly show those lineaments, because the shadow enhancement of the relief is greatest. Also, considering the high grade of relief conditionment by the Alem Paraiba lineament, it is expected that this structure could be clearly observed on LANDSAT images of all seasons. However, these hypotheses are not confirmed. The images with low sun elevation angles belong to the epoch (winter) in which the solar azimuths are nearly parallel to the regional structure, making its identification difficult. In summer, the images have high sun elevation angles but their solar azimuths, oblique to the regional structures, allow an adequate identification of the main structural trend.

The CONNECT project: Combining macro- and micro-structure.

PubMed

Assaf, Yaniv; Alexander, Daniel C; Jones, Derek K; Bizzi, Albero; Behrens, Tim E J; Clark, Chris A; Cohen, Yoram; Dyrby, Tim B; Huppi, Petra S; Knoesche, Thomas R; Lebihan, Denis; Parker, Geoff J M; Poupon, Cyril; Anaby, Debbie; Anwander, Alfred; Bar, Leah; Barazany, Daniel; Blumenfeld-Katzir, Tamar; De-Santis, Silvia; Duclap, Delphine; Figini, Matteo; Fischi, Elda; Guevara, Pamela; Hubbard, Penny; Hofstetter, Shir; Jbabdi, Saad; Kunz, Nicolas; Lazeyras, Francois; Lebois, Alice; Liptrot, Matthew G; Lundell, Henrik; Mangin, Jean-François; Dominguez, David Moreno; Morozov, Darya; Schreiber, Jan; Seunarine, Kiran; Nava, Simone; Poupon, Cyril; Riffert, Till; Sasson, Efrat; Schmitt, Benoit; Shemesh, Noam; Sotiropoulos, Stam N; Tavor, Ido; Zhang, Hui Gary; Zhou, Feng-Lei

2013-10-15

In recent years, diffusion MRI has become an extremely important tool for studying the morphology of living brain tissue, as it provides unique insights into both its macrostructure and microstructure. Recent applications of diffusion MRI aimed to characterize the structural connectome using tractography to infer connectivity between brain regions. In parallel to the development of tractography, additional diffusion MRI based frameworks (CHARMED, AxCaliber, ActiveAx) were developed enabling the extraction of a multitude of micro-structural parameters (axon diameter distribution, mean axonal diameter and axonal density). This unique insight into both tissue microstructure and connectivity has enormous potential value in understanding the structure and organization of the brain as well as providing unique insights to abnormalities that underpin disease states. The CONNECT (Consortium Of Neuroimagers for the Non-invasive Exploration of brain Connectivity and Tracts) project aimed to combine tractography and micro-structural measures of the living human brain in order to obtain a better estimate of the connectome, while also striving to extend validation of these measurements. This paper summarizes the project and describes the perspective of using micro-structural measures to study the connectome. Copyright © 2013 Elsevier Inc. All rights reserved.

Parallel Narrative Structure in Paul Harding's "Tinkers"

ERIC Educational Resources Information Center

Çirakli, Mustafa Zeki

2014-01-01

The present paper explores the implications of parallel narrative structure in Paul Harding's "Tinkers" (2009). Besides primarily recounting the two sets of parallel narratives, "Tinkers" also comprises of seemingly unrelated fragments such as excerpts from clock repair manuals and diaries. The main stories, however, told…

What is the truth? An application of the Extended Parallel Process Model to televised truth® ads.

PubMed

Lavoie, Nicole R; Quick, Brian L

2013-01-01

The purpose of this study was to analyze television ads in the truth® campaign using the Extended Parallel Process Model (EPPM) as a framework. Among the ads (n = 86) analyzed, results revealed a heavy reliance on severity messages, modest attention to susceptibility messages, and no inclusion of recommended response messages in the form of self-efficacy and response efficacy. The reliance on emphasizing the health threat, without incorporating recommended response messages, is discussed with respect to the likelihood of galvanizing maladaptive responses such as psychological reactance, denial, and defensive avoidance resulting from exposure to these ads. Additionally, the unintended outcomes for secondary audiences including but not limited to stigma are considered. Implications and suggestions for practitioners and theorists are explored.

X-ray imaging crystal spectrometer for extended X-ray sources

DOEpatents

Bitter, Manfred L.; Fraenkel, Ben; Gorman, James L.; Hill, Kenneth W.; Roquemore, A. Lane; Stodiek, Wolfgang; von Goeler, Schweickhard E.

2001-01-01

Spherically or toroidally curved, double focusing crystals are used in a spectrometer for X-ray diagnostics of an extended X-ray source such as a hot plasma produced in a tokomak fusion experiment to provide spatially and temporally resolved data on plasma parameters using the imaging properties for Bragg angles near 45. For a Bragg angle of 45.degree., the spherical crystal focuses a bundle of near parallel X-rays (the cross section of which is determined by the cross section of the crystal) from the plasma to a point on a detector, with parallel rays inclined to the main plain of diffraction focused to different points on the detector. Thus, it is possible to radially image the plasma X-ray emission in different wavelengths simultaneously with a single crystal.

NASA Workshop on Computational Structural Mechanics 1987, part 1

NASA Technical Reports Server (NTRS)

Sykes, Nancy P. (Editor)

1989-01-01

Topics in Computational Structural Mechanics (CSM) are reviewed. CSM parallel structural methods, a transputer finite element solver, architectures for multiprocessor computers, and parallel eigenvalue extraction are among the topics discussed.

Progress report on PIXIE3D, a fully implicit 3D extended MHD solver

NASA Astrophysics Data System (ADS)

Chacon, Luis

2008-11-01

Recently, invited talk at DPP07 an optimal, massively parallel implicit algorithm for 3D resistive magnetohydrodynamics (PIXIE3D) was demonstrated. Excellent algorithmic and parallel results were obtained with up to 4096 processors and 138 million unknowns. While this is a remarkable result, further developments are still needed for PIXIE3D to become a 3D extended MHD production code in general geometries. In this poster, we present an update on the status of PIXIE3D on several fronts. On the physics side, we will describe our progress towards the full Braginskii model, including: electron Hall terms, anisotropic heat conduction, and gyroviscous corrections. Algorithmically, we will discuss progress towards a robust, optimal, nonlinear solver for arbitrary geometries, including preconditioning for the new physical effects described, the implementation of a coarse processor-grid solver (to maintain optimal algorithmic performance for an arbitrarily large number of processors in massively parallel computations), and of a multiblock capability to deal with complicated geometries. L. Chac'on, Phys. Plasmas 15, 056103 (2008);

Performance Models for the Spike Banded Linear System Solver

DOE PAGES

Manguoglu, Murat; Saied, Faisal; Sameh, Ahmed; ...

2011-01-01

With availability of large-scale parallel platforms comprised of tens-of-thousands of processors and beyond, there is significant impetus for the development of scalable parallel sparse linear system solvers and preconditioners. An integral part of this design process is the development of performance models capable of predicting performance and providing accurate cost models for the solvers and preconditioners. There has been some work in the past on characterizing performance of the iterative solvers themselves. In this paper, we investigate the problem of characterizing performance and scalability of banded preconditioners. Recent work has demonstrated the superior convergence properties and robustness of banded preconditioners,more » compared to state-of-the-art ILU family of preconditioners as well as algebraic multigrid preconditioners. Furthermore, when used in conjunction with efficient banded solvers, banded preconditioners are capable of significantly faster time-to-solution. Our banded solver, the Truncated Spike algorithm is specifically designed for parallel performance and tolerance to deep memory hierarchies. Its regular structure is also highly amenable to accurate performance characterization. Using these characteristics, we derive the following results in this paper: (i) we develop parallel formulations of the Truncated Spike solver, (ii) we develop a highly accurate pseudo-analytical parallel performance model for our solver, (iii) we show excellent predication capabilities of our model – based on which we argue the high scalability of our solver. Our pseudo-analytical performance model is based on analytical performance characterization of each phase of our solver. These analytical models are then parameterized using actual runtime information on target platforms. An important consequence of our performance models is that they reveal underlying performance bottlenecks in both serial and parallel formulations. All of our results are validated on diverse heterogeneous multiclusters – platforms for which performance prediction is particularly challenging. Finally, we provide predict the scalability of the Spike algorithm using up to 65,536 cores with our model. In this paper we extend the results presented in the Ninth International Symposium on Parallel and Distributed Computing.« less

Accelerating large-scale protein structure alignments with graphics processing units

PubMed Central

2012-01-01

Background Large-scale protein structure alignment, an indispensable tool to structural bioinformatics, poses a tremendous challenge on computational resources. To ensure structure alignment accuracy and efficiency, efforts have been made to parallelize traditional alignment algorithms in grid environments. However, these solutions are costly and of limited accessibility. Others trade alignment quality for speedup by using high-level characteristics of structure fragments for structure comparisons. Findings We present ppsAlign, a parallel protein structure Alignment framework designed and optimized to exploit the parallelism of Graphics Processing Units (GPUs). As a general-purpose GPU platform, ppsAlign could take many concurrent methods, such as TM-align and Fr-TM-align, into the parallelized algorithm design. We evaluated ppsAlign on an NVIDIA Tesla C2050 GPU card, and compared it with existing software solutions running on an AMD dual-core CPU. We observed a 36-fold speedup over TM-align, a 65-fold speedup over Fr-TM-align, and a 40-fold speedup over MAMMOTH. Conclusions ppsAlign is a high-performance protein structure alignment tool designed to tackle the computational complexity issues from protein structural data. The solution presented in this paper allows large-scale structure comparisons to be performed using massive parallel computing power of GPU. PMID:22357132

Construction of a 3D structural model based on balanced cross sections and borehole data to create a fundament for further geolocial and hydrological simulations

NASA Astrophysics Data System (ADS)

Donndorf, St.; Malz, A.; Kley, J.

2012-04-01

Cross section balancing is a generally accepted method for studying fault zone geometries. We show a method for the construction of structural 3D models of complex fault zones using a combination of gOcad modelling and balanced cross sections. In this work a 3D model of the Schlotheim graben in the Thuringian basin was created from serial, parallel cross sections and existing borehole data. The Thuringian Basin is originally a part of the North German Basin, which was separated from it by the Harz uplift in the Late Cretaceous. It comprises several parallel NW-trending inversion structures. The Schlotheim graben is one example of these inverted graben zones, whose structure poses special challenges to 3D modelling. The fault zone extends 30 km in NW-SE direction and 1 km in NE-SW direction. This project was split into two parts: data management and model building. To manage the fundamental data a central database was created in ESRI's ArcGIS. The development of a scripting interface handles the data exchange between the different steps of modelling. The first step is the pre-processing of the base data in ArcGIS, followed by cross section balancing with Midland Valley's Move software and finally the construction of the 3D model in Paradigm's gOcad. With the specific aim of constructing a 3D model based on cross sections, the functionality of the gOcad software had to be extended. These extensions include pre-processing functions to create a simplified and usable data base for gOcad as well as construction functions to create surfaces based on linearly distributed data and processing functions to create the 3D model from different surfaces. In order to use the model for further geological and hydrological simulations, special requirements apply to the surface properties. The first characteristic of the surfaces should be a quality mesh, which contains triangles with maximized internal angles. To achieve that, an external meshing tool was included in gOcad. The second characteristic is that intersecting lines between two surfaces must be included in both surfaces and share nodes with them. To finish the modelling process 3D balancing was performed to further improve the model quality.

ParallelStructure: A R Package to Distribute Parallel Runs of the Population Genetics Program STRUCTURE on Multi-Core Computers

PubMed Central

Besnier, Francois; Glover, Kevin A.

2013-01-01

This software package provides an R-based framework to make use of multi-core computers when running analyses in the population genetics program STRUCTURE. It is especially addressed to those users of STRUCTURE dealing with numerous and repeated data analyses, and who could take advantage of an efficient script to automatically distribute STRUCTURE jobs among multiple processors. It also consists of additional functions to divide analyses among combinations of populations within a single data set without the need to manually produce multiple projects, as it is currently the case in STRUCTURE. The package consists of two main functions: MPI_structure() and parallel_structure() as well as an example data file. We compared the performance in computing time for this example data on two computer architectures and showed that the use of the present functions can result in several-fold improvements in terms of computation time. ParallelStructure is freely available at https://r-forge.r-project.org/projects/parallstructure/. PMID:23923012

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.« less

Towards anatomic scale agent-based modeling with a massively parallel spatially explicit general-purpose model of enteric tissue (SEGMEnT_HPC).

PubMed

Cockrell, Robert Chase; Christley, Scott; Chang, Eugene; An, Gary

2015-01-01

Perhaps the greatest challenge currently facing the biomedical research community is the ability to integrate highly detailed cellular and molecular mechanisms to represent clinical disease states as a pathway to engineer effective therapeutics. This is particularly evident in the representation of organ-level pathophysiology in terms of abnormal tissue structure, which, through histology, remains a mainstay in disease diagnosis and staging. As such, being able to generate anatomic scale simulations is a highly desirable goal. While computational limitations have previously constrained the size and scope of multi-scale computational models, advances in the capacity and availability of high-performance computing (HPC) resources have greatly expanded the ability of computational models of biological systems to achieve anatomic, clinically relevant scale. Diseases of the intestinal tract are exemplary examples of pathophysiological processes that manifest at multiple scales of spatial resolution, with structural abnormalities present at the microscopic, macroscopic and organ-levels. In this paper, we describe a novel, massively parallel computational model of the gut, the Spatially Explicitly General-purpose Model of Enteric Tissue_HPC (SEGMEnT_HPC), which extends an existing model of the gut epithelium, SEGMEnT, in order to create cell-for-cell anatomic scale simulations. We present an example implementation of SEGMEnT_HPC that simulates the pathogenesis of ileal pouchitis, and important clinical entity that affects patients following remedial surgery for ulcerative colitis.

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

DOE PAGES

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel; ...

2017-03-08

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.« less

Scalable smoothing strategies for a geometric multigrid method for the immersed boundary equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhalla, Amneet Pal Singh; Knepley, Matthew G.; Adams, Mark F.

2016-12-20

The immersed boundary (IB) method is a widely used approach to simulating fluid-structure interaction (FSI). Although explicit versions of the IB method can suffer from severe time step size restrictions, these methods remain popular because of their simplicity and generality. In prior work (Guy et al., Adv Comput Math, 2015), some of us developed a geometric multigrid preconditioner for a stable semi-implicit IB method under Stokes flow conditions; however, this solver methodology used a Vanka-type smoother that presented limited opportunities for parallelization. This work extends this Stokes-IB solver methodology by developing smoothing techniques that are suitable for parallel implementation. Specifically,more » we demonstrate that an additive version of the Vanka smoother can yield an effective multigrid preconditioner for the Stokes-IB equations, and we introduce an efficient Schur complement-based smoother that is also shown to be effective for the Stokes-IB equations. We investigate the performance of these solvers for a broad range of material stiffnesses, both for Stokes flows and flows at nonzero Reynolds numbers, and for thick and thin structural models. We show here that linear solver performance degrades with increasing Reynolds number and material stiffness, especially for thin interface cases. Nonetheless, the proposed approaches promise to yield effective solution algorithms, especially at lower Reynolds numbers and at modest-to-high elastic stiffnesses.« less

Solution-phase parallel synthesis of aryloxyimino amides via a novel multicomponent reaction among aromatic (Z)-chlorooximes, isocyanides, and electron-deficient phenols.

PubMed

Mercalli, Valentina; Giustiniano, Mariateresa; Del Grosso, Erika; Varese, Monica; Cassese, Hilde; Massarotti, Alberto; Novellino, Ettore; Tron, Gian Cesare

2014-11-10

A library of 41 aryloxyimino amides was prepared via solution phase parallel synthesis by extending the multicomponent reaction of (Z)-chlorooximes and isocyanides to the use of electron-deficient phenols. The resulting aryloxyiminoamide derivatives can be used as intermediates for the synthesis of benzo[d]isoxazole-3-carboxamides, dramatically reducing the number of synthetic steps required by other methods reported in literature.

Electron parallel closures for various ion charge numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ji, Jeong-Young, E-mail: j.ji@usu.edu; Held, Eric D.; Kim, Sang-Kyeun

2016-03-15

Electron parallel closures for the ion charge number Z = 1 [J.-Y. Ji and E. D. Held, Phys. Plasmas 21, 122116 (2014)] are extended for 1 ≤ Z ≤ 10. Parameters are computed for various Z with the same form of the Z = 1 kernels adopted. The parameters are smoothly varying in Z and hence can be used to interpolate parameters and closures for noninteger, effective ion charge numbers.

Forecasting Three-Month Outcomes in a Laboratory School Comparison of Mixed Amphetamine Salts Extended Release (Adderall XR) and Atomoxetine (Strattera) in School-Aged Children with ADHD

ERIC Educational Resources Information Center

Faraone, Stephen V.; Wigal, Sharon B.; Hodgkins, Paul

2007-01-01

Objective: Compare observed and forecasted efficacy of mixed amphetamine salts extended release (MAS-XR; Adderall) with atomoxetine (Strattera) in ADHD children. Method: The authors analyze data from a randomized, double-blind, multicenter, parallel-group, forced-dose-escalation laboratory school study of children ages 6 to 12 with ADHD combined…

On the dimensionally correct kinetic theory of turbulence for parallel propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gaelzer, R., E-mail: rudi.gaelzer@ufrgs.br, E-mail: yoonp@umd.edu, E-mail: 007gasun@khu.ac.kr, E-mail: luiz.ziebell@ufrgs.br; Ziebell, L. F., E-mail: rudi.gaelzer@ufrgs.br, E-mail: yoonp@umd.edu, E-mail: 007gasun@khu.ac.kr, E-mail: luiz.ziebell@ufrgs.br; Yoon, P. H., E-mail: rudi.gaelzer@ufrgs.br, E-mail: yoonp@umd.edu, E-mail: 007gasun@khu.ac.kr, E-mail: luiz.ziebell@ufrgs.br

2015-03-15

Yoon and Fang [Phys. Plasmas 15, 122312 (2008)] formulated a second-order nonlinear kinetic theory that describes the turbulence propagating in directions parallel/anti-parallel to the ambient magnetic field. Their theory also includes discrete-particle effects, or the effects due to spontaneously emitted thermal fluctuations. However, terms associated with the spontaneous fluctuations in particle and wave kinetic equations in their theory contain proper dimensionality only for an artificial one-dimensional situation. The present paper extends the analysis and re-derives the dimensionally correct kinetic equations for three-dimensional case. The new formalism properly describes the effects of spontaneous fluctuations emitted in three-dimensional space, while the collectivelymore » emitted turbulence propagates predominantly in directions parallel/anti-parallel to the ambient magnetic field. As a first step, the present investigation focuses on linear wave-particle interaction terms only. A subsequent paper will include the dimensionally correct nonlinear wave-particle interaction terms.« less

Constituent order and semantic parallelism in online comprehension: eye-tracking evidence from German.

PubMed

Knoeferle, Pia; Crocker, Matthew W

2009-12-01

Reading times for the second conjunct of and-coordinated clauses are faster when the second conjunct parallels the first conjunct in its syntactic or semantic (animacy) structure than when its structure differs (Frazier, Munn, & Clifton, 2000; Frazier, Taft, Roeper, & Clifton, 1984). What remains unclear, however, is the time course of parallelism effects, their scope, and the kinds of linguistic information to which they are sensitive. Findings from the first two eye-tracking experiments revealed incremental constituent order parallelism across the board-both during structural disambiguation (Experiment 1) and in sentences with unambiguously case-marked constituent order (Experiment 2), as well as for both marked and unmarked constituent orders (Experiments 1 and 2). Findings from Experiment 3 revealed effects of both constituent order and subtle semantic (noun phrase similarity) parallelism. Together our findings provide evidence for an across-the-board account of parallelism for processing and-coordinated clauses, in which both constituent order and semantic aspects of representations contribute towards incremental parallelism effects. We discuss our findings in the context of existing findings on parallelism and priming, as well as mechanisms of sentence processing.

Computational mechanics analysis tools for parallel-vector supercomputers

NASA Technical Reports Server (NTRS)

Storaasli, Olaf O.; Nguyen, Duc T.; Baddourah, Majdi; Qin, Jiangning

1993-01-01

Computational algorithms for structural analysis on parallel-vector supercomputers are reviewed. These parallel algorithms, developed by the authors, are for the assembly of structural equations, 'out-of-core' strategies for linear equation solution, massively distributed-memory equation solution, unsymmetric equation solution, general eigensolution, geometrically nonlinear finite element analysis, design sensitivity analysis for structural dynamics, optimization search analysis and domain decomposition. The source code for many of these algorithms is available.

Displacement and deformation measurement for large structures by camera network

NASA Astrophysics Data System (ADS)

Shang, Yang; Yu, Qifeng; Yang, Zhen; Xu, Zhiqiang; Zhang, Xiaohu

2014-03-01

A displacement and deformation measurement method for large structures by a series-parallel connection camera network is presented. By taking the dynamic monitoring of a large-scale crane in lifting operation as an example, a series-parallel connection camera network is designed, and the displacement and deformation measurement method by using this series-parallel connection camera network is studied. The movement range of the crane body is small, and that of the crane arm is large. The displacement of the crane body, the displacement of the crane arm relative to the body and the deformation of the arm are measured. Compared with a pure series or parallel connection camera network, the designed series-parallel connection camera network can be used to measure not only the movement and displacement of a large structure but also the relative movement and deformation of some interesting parts of the large structure by a relatively simple optical measurement system.

Heating element support clip

DOEpatents

Sawyer, William C.

1995-01-01

An apparatus for supporting a heating element in a channel formed in a heater base is disclosed. A preferred embodiment includes a substantially U-shaped tantalum member. The U-shape is characterized by two substantially parallel portions of tantalum that each have an end connected to opposite ends of a base portion of tantalum. The parallel portions are each substantially perpendicular to the base portion and spaced apart a distance not larger than a width of the channel and not smaller than a width of a graphite heating element. The parallel portions each have a hole therein, and the centers of the holes define an axis that is substantially parallel to the base portion. An aluminum oxide ceramic retaining pin extends through the holes in the parallel portions and into a hole in a wall of the channel to retain the U-shaped member in the channel and to support the graphite heating element. The graphite heating element is confined by the parallel portions of tantalum, the base portion of tantalum, and the retaining pin. A tantalum tube surrounds the retaining pin between the parallel portions of tantalum.

Heating element support clip

DOEpatents

Sawyer, W.C.

1995-08-15

An apparatus for supporting a heating element in a channel formed in a heater base is disclosed. A preferred embodiment includes a substantially U-shaped tantalum member. The U-shape is characterized by two substantially parallel portions of tantalum that each have an end connected to opposite ends of a base portion of tantalum. The parallel portions are each substantially perpendicular to the base portion and spaced apart a distance not larger than a width of the channel and not smaller than a width of a graphite heating element. The parallel portions each have a hole therein, and the centers of the holes define an axis that is substantially parallel to the base portion. An aluminum oxide ceramic retaining pin extends through the holes in the parallel portions and into a hole in a wall of the channel to retain the U-shaped member in the channel and to support the graphite heating element. The graphite heating element is confined by the parallel portions of tantalum, the base portion of tantalum, and the retaining pin. A tantalum tube surrounds the retaining pin between the parallel portions of tantalum. 6 figs.

Gas turbine bucket cooling circuit and related process

DOEpatents

Lewis, Doyle C.; Barb, Kevin Joseph

2002-01-01

A turbine bucket includes an airfoil portion having leading and trailing edges; at least one radially extending cooling passage within the airfoil portion, the airfoil portion joined to a platform at a radially inner end of the airfoil portion; a dovetail mounting portion enclosing a cooling medium supply passage; and, a crossover passage in fluid communication with the cooling medium supply passage and with at least one radially extending cooling passage, the crossover passage having a portion extending along and substantially parallel to an underside surface of the platform.

A mechanism for efficient debugging of parallel programs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, B.P.; Choi, J.D.

1988-01-01

This paper addresses the design and implementation of an integrated debugging system for parallel programs running on shared memory multi-processors (SMMP). The authors describe the use of flowback analysis to provide information on causal relationships between events in a program's execution without re-executing the program for debugging. The authors introduce a mechanism called incremental tracing that, by using semantic analyses of the debugged program, makes the flowback analysis practical with only a small amount of trace generated during execution. The extend flowback analysis to apply to parallel programs and describe a method to detect race conditions in the interactions ofmore » the co-operating processes.« less

Scalable and massively parallel Monte Carlo photon transport simulations for heterogeneous computing platforms

NASA Astrophysics Data System (ADS)

Yu, Leiming; Nina-Paravecino, Fanny; Kaeli, David; Fang, Qianqian

2018-01-01

We present a highly scalable Monte Carlo (MC) three-dimensional photon transport simulation platform designed for heterogeneous computing systems. Through the development of a massively parallel MC algorithm using the Open Computing Language framework, this research extends our existing graphics processing unit (GPU)-accelerated MC technique to a highly scalable vendor-independent heterogeneous computing environment, achieving significantly improved performance and software portability. A number of parallel computing techniques are investigated to achieve portable performance over a wide range of computing hardware. Furthermore, multiple thread-level and device-level load-balancing strategies are developed to obtain efficient simulations using multiple central processing units and GPUs.

A new parallel-vector finite element analysis software on distributed-memory computers

NASA Technical Reports Server (NTRS)

Qin, Jiangning; Nguyen, Duc T.

1993-01-01

A new parallel-vector finite element analysis software package MPFEA (Massively Parallel-vector Finite Element Analysis) is developed for large-scale structural analysis on massively parallel computers with distributed-memory. MPFEA is designed for parallel generation and assembly of the global finite element stiffness matrices as well as parallel solution of the simultaneous linear equations, since these are often the major time-consuming parts of a finite element analysis. Block-skyline storage scheme along with vector-unrolling techniques are used to enhance the vector performance. Communications among processors are carried out concurrently with arithmetic operations to reduce the total execution time. Numerical results on the Intel iPSC/860 computers (such as the Intel Gamma with 128 processors and the Intel Touchstone Delta with 512 processors) are presented, including an aircraft structure and some very large truss structures, to demonstrate the efficiency and accuracy of MPFEA.

Parallel dispatch: a new paradigm of electrical power system dispatch

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jun Jason; Wang, Fei-Yue; Wang, Qiang

Modern power systems are evolving into sociotechnical systems with massive complexity, whose real-time operation and dispatch go beyond human capability. Thus, the need for developing and applying new intelligent power system dispatch tools are of great practical significance. In this paper, we introduce the overall business model of power system dispatch, the top level design approach of an intelligent dispatch system, and the parallel intelligent technology with its dispatch applications. We expect that a new dispatch paradigm, namely the parallel dispatch, can be established by incorporating various intelligent technologies, especially the parallel intelligent technology, to enable secure operation of complexmore » power grids, extend system operators U+02BC capabilities, suggest optimal dispatch strategies, and to provide decision-making recommendations according to power system operational goals.« less

Synthesis of Phosphorescent Asymmetrically π-Extended Porphyrins for Two-Photon Applications

PubMed Central

2015-01-01

Significant effort has been directed in recent years toward porphyrins with enhanced two-photon absorption (2PA). However, the properties of their triplet states, which are central to many applications, have rarely been examined in parallel. Here we report the synthesis of asymmetrically π-extended platinum(II) and palladium(II) porphyrins, whose 2PA into single-photon-absorbing states is enhanced as a result of the broken center-of-inversion symmetry and whose triplet states can be monitored by room-temperature phosphorescence. 5,15-Diaryl-syn-dibenzoporphyrins (DBPs) and syn-dinaphthoporphyrins (DNPs) were synthesized by [2 + 2] condensation of the corresponding dipyrromethanes and subsequent oxidative aromatization. Butoxycarbonyl groups on the meso-aryl rings render these porphyrins well-soluble in a range of organic solvents, while 5,15-meso-aryl substitution causes minimal nonplanar distortion of the macrocycle, ensuring high triplet emissivity. A syn-DBP bearing four alkoxycarbonyl groups in the benzo rings and possessing a large static dipole moment was also synthesized. Photophysical properties (2PA brightness and phosphorescence quantum yields and lifetimes) of the new porphyrins were measured, and their ground-state structures were determined by DFT calculations and/or X-ray analysis. The developed synthetic methods should facilitate the construction of π-extended porphyrins for applications requiring high two-photon triplet action cross sections. PMID:25157580

Crystal structure of 1-ferrocenyl-2-(4-methyl-benzo-yl)spiro-[11H-pyrrolidizine-3,11'-indeno[1,2-b]quinoxaline].

PubMed

Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan

2014-09-01

In the title compound, [Fe(C5H5)(C34H28N3O)], the four-fused-rings system of the 11H-indeno-[1,2-b]quinoxaline unit is approximately planar [maximum deviation = 0.167 (4) Å] and forms a dihedral angle of 37.25 (6)° with the plane of the benzene ring of the methyl-benzoyl group. Both pyrrolidine rings adopt a twist conformation. An intra-molecular C-H⋯O hydrogen bond is observed. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and weak C-H⋯π inter-actions, forming double chains extending parallel to the c axis.

High-speed all-optical DNA local sequence alignment based on a three-dimensional artificial neural network.

PubMed

Maleki, Ehsan; Babashah, Hossein; Koohi, Somayyeh; Kavehvash, Zahra

2017-07-01

This paper presents an optical processing approach for exploring a large number of genome sequences. Specifically, we propose an optical correlator for global alignment and an extended moiré matching technique for local analysis of spatially coded DNA, whose output is fed to a novel three-dimensional artificial neural network for local DNA alignment. All-optical implementation of the proposed 3D artificial neural network is developed and its accuracy is verified in Zemax. Thanks to its parallel processing capability, the proposed structure performs local alignment of 4 million sequences of 150 base pairs in a few seconds, which is much faster than its electrical counterparts, such as the basic local alignment search tool.

The role of HiPPI switches in mass storage systems: A five year prospective

NASA Technical Reports Server (NTRS)

Gilbert, T. A.

1992-01-01

New standards are evolving which provide the foundation for novel multi-gigabit per second data communication structures. The lowest layer protocols are so generalized that they encourage a wide range of application. Specifically, the ANSI High Performance Parallel Interface (HiPPI) is being applied to computer peripheral attachment as well as general data communication networks. This paper introduces the HiPPI standards suite and technology products which incorporate the standards. The use of simple HiPPI crosspoint switches to build potentially complex extended 'fabrics' is discussed in detail. Several near term applications of the HiPPI technology are briefly described with additional attention to storage systems. Finally, some related standards are mentioned which may further expand the concepts above.

The role of HiPPI switches in mass storage systems: A five year prospective

NASA Technical Reports Server (NTRS)

Gilbert, T. A.

1991-01-01

New standards are evolving which provide the foundation for multi-gigabit per second data communication structures. The lowest layer protocols are so generalized that they encourage a wide range of application. Specifically, the ANSI High Performance Parallel Interface (HiPPI) is being applied to computer peripheral attachment as well as general data communication networks. The HiPPI Standards suite and technology products which incorporate the standards are introduced. The use of simple HiPPI crosspoint switches to build potentially complex extended 'fabrics' is discussed in detail. Several near term applications of the HiPPI technology are briefly described with additional attention to storage systems. Finally, some related standards are mentioned which may further expand the concepts above.

StochKit2: software for discrete stochastic simulation of biochemical systems with events.

PubMed

Sanft, Kevin R; Wu, Sheng; Roh, Min; Fu, Jin; Lim, Rone Kwei; Petzold, Linda R

2011-09-01

StochKit2 is the first major upgrade of the popular StochKit stochastic simulation software package. StochKit2 provides highly efficient implementations of several variants of Gillespie's stochastic simulation algorithm (SSA), and tau-leaping with automatic step size selection. StochKit2 features include automatic selection of the optimal SSA method based on model properties, event handling, and automatic parallelism on multicore architectures. The underlying structure of the code has been completely updated to provide a flexible framework for extending its functionality. StochKit2 runs on Linux/Unix, Mac OS X and Windows. It is freely available under GPL version 3 and can be downloaded from http://sourceforge.net/projects/stochkit/. petzold@engineering.ucsb.edu.

Moving in Parallel Toward a Modern Modeling Epistemology: Bayes Factors and Frequentist Modeling Methods.

PubMed

Rodgers, Joseph Lee

2016-01-01

The Bayesian-frequentist debate typically portrays these statistical perspectives as opposing views. However, both Bayesian and frequentist statisticians have expanded their epistemological basis away from a singular focus on the null hypothesis, to a broader perspective involving the development and comparison of competing statistical/mathematical models. For frequentists, statistical developments such as structural equation modeling and multilevel modeling have facilitated this transition. For Bayesians, the Bayes factor has facilitated this transition. The Bayes factor is treated in articles within this issue of Multivariate Behavioral Research. The current presentation provides brief commentary on those articles and more extended discussion of the transition toward a modern modeling epistemology. In certain respects, Bayesians and frequentists share common goals.

Code Parallelization with CAPO: A User Manual

NASA Technical Reports Server (NTRS)

Jin, Hao-Qiang; Frumkin, Michael; Yan, Jerry; Biegel, Bryan (Technical Monitor)

2001-01-01

A software tool has been developed to assist the parallelization of scientific codes. This tool, CAPO, extends an existing parallelization toolkit, CAPTools developed at the University of Greenwich, to generate OpenMP parallel codes for shared memory architectures. This is an interactive toolkit to transform a serial Fortran application code to an equivalent parallel version of the software - in a small fraction of the time normally required for a manual parallelization. We first discuss the way in which loop types are categorized and how efficient OpenMP directives can be defined and inserted into the existing code using the in-depth interprocedural analysis. The use of the toolkit on a number of application codes ranging from benchmark to real-world application codes is presented. This will demonstrate the great potential of using the toolkit to quickly parallelize serial programs as well as the good performance achievable on a large number of toolkit to quickly parallelize serial programs as well as the good performance achievable on a large number of processors. The second part of the document gives references to the parameters and the graphic user interface implemented in the toolkit. Finally a set of tutorials is included for hands-on experiences with this toolkit.

Computational mechanics analysis tools for parallel-vector supercomputers

NASA Technical Reports Server (NTRS)

Storaasli, O. O.; Nguyen, D. T.; Baddourah, M. A.; Qin, J.

1993-01-01

Computational algorithms for structural analysis on parallel-vector supercomputers are reviewed. These parallel algorithms, developed by the authors, are for the assembly of structural equations, 'out-of-core' strategies for linear equation solution, massively distributed-memory equation solution, unsymmetric equation solution, general eigen-solution, geometrically nonlinear finite element analysis, design sensitivity analysis for structural dynamics, optimization algorithm and domain decomposition. The source code for many of these algorithms is available from NASA Langley.

Performance Evaluation in Network-Based Parallel Computing

NASA Technical Reports Server (NTRS)

Dezhgosha, Kamyar

1996-01-01

Network-based parallel computing is emerging as a cost-effective alternative for solving many problems which require use of supercomputers or massively parallel computers. The primary objective of this project has been to conduct experimental research on performance evaluation for clustered parallel computing. First, a testbed was established by augmenting our existing SUNSPARCs' network with PVM (Parallel Virtual Machine) which is a software system for linking clusters of machines. Second, a set of three basic applications were selected. The applications consist of a parallel search, a parallel sort, a parallel matrix multiplication. These application programs were implemented in C programming language under PVM. Third, we conducted performance evaluation under various configurations and problem sizes. Alternative parallel computing models and workload allocations for application programs were explored. The performance metric was limited to elapsed time or response time which in the context of parallel computing can be expressed in terms of speedup. The results reveal that the overhead of communication latency between processes in many cases is the restricting factor to performance. That is, coarse-grain parallelism which requires less frequent communication between processes will result in higher performance in network-based computing. Finally, we are in the final stages of installing an Asynchronous Transfer Mode (ATM) switch and four ATM interfaces (each 155 Mbps) which will allow us to extend our study to newer applications, performance metrics, and configurations.

Visual Analysis of North Atlantic Hurricane Trends Using Parallel Coordinates and Statistical Techniques

DTIC Science & Technology

2008-07-07

analyzing multivariate data sets. The system was developed using the Java Development Kit (JDK) version 1.5; and it yields interactive performance on a... script and captures output from the MATLAB’s “regress” and “stepwisefit” utilities that perform simple and stepwise regression, respectively. The MATLAB...Statistical Association, vol. 85, no. 411, pp. 664–675, 1990. [9] H. Hauser, F. Ledermann, and H. Doleisch, “ Angular brushing of extended parallel coordinates

Vehicular impact absorption system

NASA Technical Reports Server (NTRS)

Knoell, A. C.; Wilson, A. H. (Inventor)

1978-01-01

An improved vehicular impact absorption system characterized by a plurality of aligned crash cushions of substantially cubic configuration is described. Each consists of a plurality of voided aluminum beverage cans arranged in substantial parallelism within a plurality of superimposed tiers and a covering envelope formed of metal hardware cloth. A plurality of cables is extended through the cushions in substantial parallelism with an axis of alignment for the cushions adapted to be anchored at each of the opposite end thereof.

A further extension of the Extended Parallel Process Model (E-EPPM): implications of cognitive appraisal theory of emotion and dispositional coping style.

PubMed

So, Jiyeon

2013-01-01

For two decades, the extended parallel process model (EPPM; Witte, 1992 ) has been one of the most widely used theoretical frameworks in health risk communication. The model has gained much popularity because it recognizes that, ironically, preceding fear appeal models do not incorporate the concept of fear as a legitimate and central part of them. As a remedy to this situation, the EPPM aims at "putting the fear back into fear appeals" ( Witte, 1992 , p. 330). Despite this attempt, however, this article argues that the EPPM still does not fully capture the essence of fear as an emotion. Specifically, drawing upon Lazarus's (1991 ) cognitive appraisal theory of emotion and the concept of dispositional coping style ( Miller, 1995 ), this article seeks to further extend the EPPM. The revised EPPM incorporates a more comprehensive perspective on risk perceptions as a construct involving both cognitive and affective aspects (i.e., fear and anxiety) and integrates the concept of monitoring and blunting coping style as a moderator of further information seeking regarding a given risk topic.

An extension of the extended parallel process model (EPPM) in television health news: the influence of health consciousness on individual message processing and acceptance.

PubMed

Hong, Hyehyun

2011-06-01

The purpose of this study is to examine the role of health consciousness in processing TV news that contains potential health threats and preventive recommendations. Based on the extended parallel process model (Witte, 1992), relationships among health consciousness, perceived severity, perceived susceptibility, perceived response efficacy, perceived self-efficacy, and message acceptance/rejection were hypothesized. Responses collected from 175 participants after viewing four TV health news stories were analyzed using the bootstrapping analysis (Preacher & Hayes, 2008). Results confirmed three mediators (i.e., perceived severity, response efficacy, self-efficacy) in the influence of health consciousness on message acceptance. A negative association found between health consciousness and perceived susceptibility is discussed in relation to characteristics of health conscious individuals and optimistic bias of health risks.

Laser weld jig. [Patent application

DOEpatents

Van Blarigan, P.; Haupt, D.L.

1980-12-05

A system is provided for welding a workpiece along a predetermined weld line that may be of irregular shape, which includes the step of forming a lip on the workpiece to extend parallel to the weld line, and moving the workpiece by engaging the lip between a pair of rotatable members. Rotation of one of the members at a constant speed, causes the workpiece to move so that all points on the weld line sequentially pass a fixed point in space at a constant speed, so that a laser welding beam can be directed at that fixed point to form a weld along the weld line. The workpiece can include a reusable jig forming the lip, and with the jig constructed to detachably hold parts to be welded at a position wherein the weld line of the parts extends parallel to the lip on the jig.

Programming Probabilistic Structural Analysis for Parallel Processing Computer

NASA Technical Reports Server (NTRS)

Sues, Robert H.; Chen, Heh-Chyun; Twisdale, Lawrence A.; Chamis, Christos C.; Murthy, Pappu L. N.

1991-01-01

The ultimate goal of this research program is to make Probabilistic Structural Analysis (PSA) computationally efficient and hence practical for the design environment by achieving large scale parallelism. The paper identifies the multiple levels of parallelism in PSA, identifies methodologies for exploiting this parallelism, describes the development of a parallel stochastic finite element code, and presents results of two example applications. It is demonstrated that speeds within five percent of those theoretically possible can be achieved. A special-purpose numerical technique, the stochastic preconditioned conjugate gradient method, is also presented and demonstrated to be extremely efficient for certain classes of PSA problems.

Efficient parallel and out of core algorithms for constructing large bi-directed de Bruijn graphs.

PubMed

Kundeti, Vamsi K; Rajasekaran, Sanguthevar; Dinh, Hieu; Vaughn, Matthew; Thapar, Vishal

2010-11-15

Assembling genomic sequences from a set of overlapping reads is one of the most fundamental problems in computational biology. Algorithms addressing the assembly problem fall into two broad categories - based on the data structures which they employ. The first class uses an overlap/string graph and the second type uses a de Bruijn graph. However with the recent advances in short read sequencing technology, de Bruijn graph based algorithms seem to play a vital role in practice. Efficient algorithms for building these massive de Bruijn graphs are very essential in large sequencing projects based on short reads. In an earlier work, an O(n/p) time parallel algorithm has been given for this problem. Here n is the size of the input and p is the number of processors. This algorithm enumerates all possible bi-directed edges which can overlap with a node and ends up generating Θ(nΣ) messages (Σ being the size of the alphabet). In this paper we present a Θ(n/p) time parallel algorithm with a communication complexity that is equal to that of parallel sorting and is not sensitive to Σ. The generality of our algorithm makes it very easy to extend it even to the out-of-core model and in this case it has an optimal I/O complexity of Θ(nlog(n/B)Blog(M/B)) (M being the main memory size and B being the size of the disk block). We demonstrate the scalability of our parallel algorithm on a SGI/Altix computer. A comparison of our algorithm with the previous approaches reveals that our algorithm is faster--both asymptotically and practically. We demonstrate the scalability of our sequential out-of-core algorithm by comparing it with the algorithm used by VELVET to build the bi-directed de Bruijn graph. Our experiments reveal that our algorithm can build the graph with a constant amount of memory, which clearly outperforms VELVET. We also provide efficient algorithms for the bi-directed chain compaction problem. The bi-directed de Bruijn graph is a fundamental data structure for any sequence assembly program based on Eulerian approach. Our algorithms for constructing Bi-directed de Bruijn graphs are efficient in parallel and out of core settings. These algorithms can be used in building large scale bi-directed de Bruijn graphs. Furthermore, our algorithms do not employ any all-to-all communications in a parallel setting and perform better than the prior algorithms. Finally our out-of-core algorithm is extremely memory efficient and can replace the existing graph construction algorithm in VELVET.

Architecture Adaptive Computing Environment

NASA Technical Reports Server (NTRS)

Dorband, John E.

2006-01-01

Architecture Adaptive Computing Environment (aCe) is a software system that includes a language, compiler, and run-time library for parallel computing. aCe was developed to enable programmers to write programs, more easily than was previously possible, for a variety of parallel computing architectures. Heretofore, it has been perceived to be difficult to write parallel programs for parallel computers and more difficult to port the programs to different parallel computing architectures. In contrast, aCe is supportable on all high-performance computing architectures. Currently, it is supported on LINUX clusters. aCe uses parallel programming constructs that facilitate writing of parallel programs. Such constructs were used in single-instruction/multiple-data (SIMD) programming languages of the 1980s, including Parallel Pascal, Parallel Forth, C*, *LISP, and MasPar MPL. In aCe, these constructs are extended and implemented for both SIMD and multiple- instruction/multiple-data (MIMD) architectures. Two new constructs incorporated in aCe are those of (1) scalar and virtual variables and (2) pre-computed paths. The scalar-and-virtual-variables construct increases flexibility in optimizing memory utilization in various architectures. The pre-computed-paths construct enables the compiler to pre-compute part of a communication operation once, rather than computing it every time the communication operation is performed.

Extended cooperative control synthesis

NASA Technical Reports Server (NTRS)

Davidson, John B.; Schmidt, David K.

1994-01-01

This paper reports on research for extending the Cooperative Control Synthesis methodology to include a more accurate modeling of the pilot's controller dynamics. Cooperative Control Synthesis (CCS) is a methodology that addresses the problem of how to design control laws for piloted, high-order, multivariate systems and/or non-conventional dynamic configurations in the absence of flying qualities specifications. This is accomplished by emphasizing the parallel structure inherent in any pilot-controlled, augmented vehicle. The original CCS methodology is extended to include the Modified Optimal Control Model (MOCM), which is based upon the optimal control model of the human operator developed by Kleinman, Baron, and Levison in 1970. This model provides a modeling of the pilot's compensation dynamics that is more accurate than the simplified pilot dynamic representation currently in the CCS methodology. Inclusion of the MOCM into the CCS also enables the modeling of pilot-observation perception thresholds and pilot-observation attention allocation affects. This Extended Cooperative Control Synthesis (ECCS) allows for the direct calculation of pilot and system open- and closed-loop transfer functions in pole/zero form and is readily implemented in current software capable of analysis and design for dynamic systems. Example results based upon synthesizing an augmentation control law for an acceleration command system in a compensatory tracking task using the ECCS are compared with a similar synthesis performed by using the original CCS methodology. The ECCS is shown to provide augmentation control laws that yield more favorable, predicted closed-loop flying qualities and tracking performance than those synthesized using the original CCS methodology.

Parallel-vector solution of large-scale structural analysis problems on supercomputers

NASA Technical Reports Server (NTRS)

Storaasli, Olaf O.; Nguyen, Duc T.; Agarwal, Tarun K.

1989-01-01

A direct linear equation solution method based on the Choleski factorization procedure is presented which exploits both parallel and vector features of supercomputers. The new equation solver is described, and its performance is evaluated by solving structural analysis problems on three high-performance computers. The method has been implemented using Force, a generic parallel FORTRAN language.

A novel form of β-strand assembly observed in Aβ33-42 adsorbed onto graphene

NASA Astrophysics Data System (ADS)

Wang, Xiaofeng; Weber, Jeffrey K.; Liu, Lei; Dong, Mingdong; Zhou, Ruhong; Li, Jingyuan

2015-09-01

Peptide assembly plays a seminal role in the fabrication of structural and functional architectures in cells. Characteristically, peptide assemblies are often dominated by β-sheet structures, wherein component molecules are connected by backbone hydrogen bonds in a parallel or an antiparallel fashion. While β-rich peptide scaffolds are implicated in an array of neurodegenerative diseases, the mechanisms by which toxic peptides assemble and mediate neuropathic effects are still poorly understood. In this work, we employ molecular dynamics simulations to study the adsorption and assembly of the fragment Aβ33-42 (taken from the Aβ-42 peptide widely associated with Alzheimer's disease) on a graphene surface. We observe that such Aβ33-42 fragments, which are largely hydrophobic in character, readily adsorb onto the graphitic surface and coalesce into a well-structured, β-strand-like assembly. Strikingly, the structure of such complex is quite unique: hydrophobic side-chains extend over the graphene surface and interact with adjacent peptides, yielding a well-defined mosaic of hydrophobic interaction patches. This ordered structure is markedly depleted of backbone hydrogen bonds. Hence, our simulation results reveal a distinct type of β-strand assembly, maintained by hydrophobic side-chain interactions. Our finding suggests the backbone hydrogen bond is no longer crucial to the peptide assembly. Further studies concerning whether such β-strand assembly can be realized in other peptide systems and in biologically-relevant contexts are certainly warranted.Peptide assembly plays a seminal role in the fabrication of structural and functional architectures in cells. Characteristically, peptide assemblies are often dominated by β-sheet structures, wherein component molecules are connected by backbone hydrogen bonds in a parallel or an antiparallel fashion. While β-rich peptide scaffolds are implicated in an array of neurodegenerative diseases, the mechanisms by which toxic peptides assemble and mediate neuropathic effects are still poorly understood. In this work, we employ molecular dynamics simulations to study the adsorption and assembly of the fragment Aβ33-42 (taken from the Aβ-42 peptide widely associated with Alzheimer's disease) on a graphene surface. We observe that such Aβ33-42 fragments, which are largely hydrophobic in character, readily adsorb onto the graphitic surface and coalesce into a well-structured, β-strand-like assembly. Strikingly, the structure of such complex is quite unique: hydrophobic side-chains extend over the graphene surface and interact with adjacent peptides, yielding a well-defined mosaic of hydrophobic interaction patches. This ordered structure is markedly depleted of backbone hydrogen bonds. Hence, our simulation results reveal a distinct type of β-strand assembly, maintained by hydrophobic side-chain interactions. Our finding suggests the backbone hydrogen bond is no longer crucial to the peptide assembly. Further studies concerning whether such β-strand assembly can be realized in other peptide systems and in biologically-relevant contexts are certainly warranted. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr00555h

An intercalation-locked parallel-stranded DNA tetraplex

DOE PAGES

Tripathi, S.; Zhang, D.; Paukstelis, P. J.

2015-01-27

DNA has proved to be an excellent material for nanoscale construction because complementary DNA duplexes are programmable and structurally predictable. However, in the absence of Watson–Crick pairings, DNA can be structurally more diverse. Here, we describe the crystal structures of d(ACTCGGATGAT) and the brominated derivative, d(AC BrUCGGA BrUGAT). These oligonucleotides form parallel-stranded duplexes with a crystallographically equivalent strand, resulting in the first examples of DNA crystal structures that contains four different symmetric homo base pairs. Two of the parallel-stranded duplexes are coaxially stacked in opposite directions and locked together to form a tetraplex through intercalation of the 5'-most A–A basemore » pairs between adjacent G–G pairs in the partner duplex. The intercalation region is a new type of DNA tertiary structural motif with similarities to the i-motif. 1H– 1H nuclear magnetic resonance and native gel electrophoresis confirmed the formation of a parallel-stranded duplex in solution. Finally, we modified specific nucleotide positions and added d(GAY) motifs to oligonucleotides and were readily able to obtain similar crystals. This suggests that this parallel-stranded DNA structure may be useful in the rational design of DNA crystals and nanostructures.« less

Performance Evaluation of Parallel Branch and Bound Search with the Intel iPSC (Intel Personal SuperComputer) Hypercube Computer.

DTIC Science & Technology

1986-12-01

17 III. Analysis of Parallel Design ................................................ 18 Parallel Abstract Data ...Types ........................................... 18 Abstract Data Type .................................................. 19 Parallel ADT...22 Data -Structure Design ........................................... 23 Object-Oriented Design

Cooperative storage of shared files in a parallel computing system with dynamic block size

DOEpatents

Bent, John M.; Faibish, Sorin; Grider, Gary

2015-11-10

Improved techniques are provided for parallel writing of data to a shared object in a parallel computing system. A method is provided for storing data generated by a plurality of parallel processes to a shared object in a parallel computing system. The method is performed by at least one of the processes and comprises: dynamically determining a block size for storing the data; exchanging a determined amount of the data with at least one additional process to achieve a block of the data having the dynamically determined block size; and writing the block of the data having the dynamically determined block size to a file system. The determined block size comprises, e.g., a total amount of the data to be stored divided by the number of parallel processes. The file system comprises, for example, a log structured virtual parallel file system, such as a Parallel Log-Structured File System (PLFS).

Production of yarns composed of oriented nanofibers for ophthalmological implants

NASA Astrophysics Data System (ADS)

Shynkarenko, A.; Klapstova, A.; Krotov, A.; Moucka, M.; Lukas, D.

2017-10-01

Parallelized nanofibrous structures are commonly used in medical sector, especially for the ophthalmological implants. In this research self-fabricated device is tested for improved collection and twisting of the parallel nanofibers. Previously manual techniques are used to collect the nanofibers and then twist is given, where as in our device different parameters can be optimized to obtained parallel nanofibers and further twisting can be given. The device is used to bring automation to the technique of achieving parallel fibrous structures for medical applications.

High-speed prediction of crystal structures for organic molecules

NASA Astrophysics Data System (ADS)

Obata, Shigeaki; Goto, Hitoshi

2015-02-01

We developed a master-worker type parallel algorithm for allocating tasks of crystal structure optimizations to distributed compute nodes, in order to improve a performance of simulations for crystal structure predictions. The performance experiments were demonstrated on TUT-ADSIM supercomputer system (HITACHI HA8000-tc/HT210). The experimental results show that our parallel algorithm could achieve speed-ups of 214 and 179 times using 256 processor cores on crystal structure optimizations in predictions of crystal structures for 3-aza-bicyclo(3.3.1)nonane-2,4-dione and 2-diazo-3,5-cyclohexadiene-1-one, respectively. We expect that this parallel algorithm is always possible to reduce computational costs of any crystal structure predictions.

Banana regime pressure anisotropy in a bumpy cylinder magnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garcia-Perciante, A.L.; Callen, J.D.; Shaing, K.C.

The pressure anisotropy is calculated for a plasma in a bumpy cylindrical magnetic field in the low collisionality (banana) regime for small magnetic-field modulations ({epsilon}{identical_to}{delta}B/2B<<1). Solutions are obtained by integrating the drift-kinetic equation along field lines in steady state. A closure for the local value of the parallel viscous force B{center_dot}{nabla}{center_dot}{pi}{sub parallel} is then calculated and is shown to exceed the flux-surface-averaged parallel viscous force by a factor of O(1/{epsilon}). A high-frequency limit ({omega}>>{nu}) for the pressure anisotropy is also determined and the calculation is then extended to include the full frequency dependence by using an expansion inmore » Cordey eigenfunctions.« less

A comparative study of serial and parallel aeroelastic computations of wings

NASA Technical Reports Server (NTRS)

Byun, Chansup; Guruswamy, Guru P.

1994-01-01

A procedure for computing the aeroelasticity of wings on parallel multiple-instruction, multiple-data (MIMD) computers is presented. In this procedure, fluids are modeled using Euler equations, and structures are modeled using modal or finite element equations. The procedure is designed in such a way that each discipline can be developed and maintained independently by using a domain decomposition approach. In the present parallel procedure, each computational domain is scalable. A parallel integration scheme is used to compute aeroelastic responses by solving fluid and structural equations concurrently. The computational efficiency issues of parallel integration of both fluid and structural equations are investigated in detail. This approach, which reduces the total computational time by a factor of almost 2, is demonstrated for a typical aeroelastic wing by using various numbers of processors on the Intel iPSC/860.

Linearized potential solution for an airfoil in nonuniform parallel streams

NASA Technical Reports Server (NTRS)

Prabhu, R. K.; Tiwari, S. N.

1983-01-01

A small perturbation potential flow theory is applied to the problem of determining the chordwise pressure distribution, lift and pitching moment of a thin airfoil in the middle of five parallel streams. This theory is then extended to the case of an undisturbed stream having a given smooth velocity profile. Two typical examples are considered and the results obtained are compared with available solutions of Euler's equations. The agreement between these two results is not quite satisfactory. Possible reasons for the differences are indicated.

Wakefield Simulation of CLIC PETS Structure Using Parallel 3D Finite Element Time-Domain Solver T3P

DOE Office of Scientific and Technical Information (OSTI.GOV)

Candel, A.; Kabel, A.; Lee, L.

In recent years, SLAC's Advanced Computations Department (ACD) has developed the parallel 3D Finite Element electromagnetic time-domain code T3P. Higher-order Finite Element methods on conformal unstructured meshes and massively parallel processing allow unprecedented simulation accuracy for wakefield computations and simulations of transient effects in realistic accelerator structures. Applications include simulation of wakefield damping in the Compact Linear Collider (CLIC) power extraction and transfer structure (PETS).

SPM oxidation and parallel writing on zirconium nitride thin films

NASA Astrophysics Data System (ADS)

Farkas, N.; Comer, J. R.; Zhang, G.; Evans, E. A.; Ramsier, R. D.; Dagata, J. A.

2005-07-01

Systematic investigation of the SPM oxidation process of sputter-deposited ZrN thin films is reported. During the intrinsic part of the oxidation, the density of the oxide increases until the total oxide thickness is approximately twice the feature height. Further oxide growth is sustainable as the system undergoes plastic flow followed by delamination from the ZrN-silicon interface keeping the oxide density constant. ZrN exhibits superdiffusive oxidation kinetics in these single tip SPM studies. We extend this work to the fabrication of parallel oxide patterns 70 nm in height covering areas in the square centimeter range. This simple, quick, and well-controlled parallel nanolithographic technique has great potential for biomedical template fabrication.

Numerically stable, scalable formulas for parallel and online computation of higher-order multivariate central moments with arbitrary weights

DOE PAGES

Pebay, Philippe; Terriberry, Timothy B.; Kolla, Hemanth; ...

2016-03-29

Formulas for incremental or parallel computation of second order central moments have long been known, and recent extensions of these formulas to univariate and multivariate moments of arbitrary order have been developed. Such formulas are of key importance in scenarios where incremental results are required and in parallel and distributed systems where communication costs are high. We survey these recent results, and improve them with arbitrary-order, numerically stable one-pass formulas which we further extend with weighted and compound variants. We also develop a generalized correction factor for standard two-pass algorithms that enables the maintenance of accuracy over nearly the fullmore » representable range of the input, avoiding the need for extended-precision arithmetic. We then empirically examine algorithm correctness for pairwise update formulas up to order four as well as condition number and relative error bounds for eight different central moment formulas, each up to degree six, to address the trade-offs between numerical accuracy and speed of the various algorithms. Finally, we demonstrate the use of the most elaborate among the above mentioned formulas, with the utilization of the compound moments for a practical large-scale scientific application.« less

Scalable domain decomposition solvers for stochastic PDEs in high performance computing

DOE PAGES

Desai, Ajit; Khalil, Mohammad; Pettit, Chris; ...

2017-09-21

Stochastic spectral finite element models of practical engineering systems may involve solutions of linear systems or linearized systems for non-linear problems with billions of unknowns. For stochastic modeling, it is therefore essential to design robust, parallel and scalable algorithms that can efficiently utilize high-performance computing to tackle such large-scale systems. Domain decomposition based iterative solvers can handle such systems. And though these algorithms exhibit excellent scalabilities, significant algorithmic and implementational challenges exist to extend them to solve extreme-scale stochastic systems using emerging computing platforms. Intrusive polynomial chaos expansion based domain decomposition algorithms are extended here to concurrently handle high resolutionmore » in both spatial and stochastic domains using an in-house implementation. Sparse iterative solvers with efficient preconditioners are employed to solve the resulting global and subdomain level local systems through multi-level iterative solvers. We also use parallel sparse matrix–vector operations to reduce the floating-point operations and memory requirements. Numerical and parallel scalabilities of these algorithms are presented for the diffusion equation having spatially varying diffusion coefficient modeled by a non-Gaussian stochastic process. Scalability of the solvers with respect to the number of random variables is also investigated.« less

Scalable domain decomposition solvers for stochastic PDEs in high performance computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Desai, Ajit; Khalil, Mohammad; Pettit, Chris

Stochastic spectral finite element models of practical engineering systems may involve solutions of linear systems or linearized systems for non-linear problems with billions of unknowns. For stochastic modeling, it is therefore essential to design robust, parallel and scalable algorithms that can efficiently utilize high-performance computing to tackle such large-scale systems. Domain decomposition based iterative solvers can handle such systems. And though these algorithms exhibit excellent scalabilities, significant algorithmic and implementational challenges exist to extend them to solve extreme-scale stochastic systems using emerging computing platforms. Intrusive polynomial chaos expansion based domain decomposition algorithms are extended here to concurrently handle high resolutionmore » in both spatial and stochastic domains using an in-house implementation. Sparse iterative solvers with efficient preconditioners are employed to solve the resulting global and subdomain level local systems through multi-level iterative solvers. We also use parallel sparse matrix–vector operations to reduce the floating-point operations and memory requirements. Numerical and parallel scalabilities of these algorithms are presented for the diffusion equation having spatially varying diffusion coefficient modeled by a non-Gaussian stochastic process. Scalability of the solvers with respect to the number of random variables is also investigated.« less

Remapping HELENA to incompressible plasma rotation parallel to the magnetic field

NASA Astrophysics Data System (ADS)

Poulipoulis, G.; Throumoulopoulos, G. N.; Konz, C.

2016-07-01

Plasma rotation in connection to both zonal and mean (equilibrium) flows can play a role in the transitions to the advanced confinement regimes in tokamaks, as the L-H transition and the formation of internal transport barriers (ITBs). For incompressible rotation, the equilibrium is governed by a generalised Grad-Shafranov (GGS) equation and a decoupled Bernoulli-type equation for the pressure. For parallel flow, the GGS equation can be transformed to one identical in form with the usual Grad-Shafranov equation. In the present study on the basis of the latter equation, we have extended HELENA, an equilibrium fixed boundary solver. The extended code solves the GGS equation for a variety of the two free-surface-function terms involved for arbitrary Alfvén Mach number and density functions. We have constructed diverted-boundary equilibria pertinent to ITER and examined their characteristics, in particular, as concerns the impact of rotation on certain equilibrium quantities. It turns out that the rotation and its shear affect noticeably the pressure and toroidal current density with the impact on the current density being stronger in the parallel direction than in the toroidal one.

Celestial illusions and ancient astronomers: Aristarchus and Eratosthenes

NASA Astrophysics Data System (ADS)

Papathomas, Thomas V.

2005-03-01

When the moon is half, one would expect that a line starting from the moon"s center and being perpendicular to the "shadow diameter" would, if extended, go through the center of the light source, namely, the sun. It turns out that, when the sun is visible, this extended line appears to aim significantly above the sun, which is the essence of the "half-moon illusion". The explanation advanced here is that this is not an optical illusion; instead, it can be explained by the relative sizes and distances of the earth, moon, and sun, and it hinges on the fact that the sunrays are nearly parallel with respect to the earth-moon system. It turns out that the ancients knew and used this near-parallelism of the sunrays. Eratosthenes, for example, used a simple but ingenious scheme to obtain a good estimate of the earth"s circumference. An interesting question is: How did the ancients arrive at the conclusion that the sunrays are nearly parallel? This was probably a corollary, based on the immense size of the sun and its huge distance from the earth, as estimated by, among others, Aristarchus of Samos by a brilliantly simple method.

Extended MHD modeling of tearing-driven magnetic relaxation

NASA Astrophysics Data System (ADS)

Sauppe, J. P.; Sovinec, C. R.

2017-05-01

Discrete relaxation events in reversed-field pinch relevant configurations are investigated numerically with nonlinear extended magnetohydrodynamic (MHD) modeling, including the Hall term in Ohm's law and first-order ion finite Larmor radius effects. Results show variability among relaxation events, where the Hall dynamo effect may help or impede the MHD dynamo effect in relaxing the parallel current density profile. The competitive behavior arises from multi-helicity conditions where the dominant magnetic fluctuation is relatively small. The resulting changes in parallel current density and parallel flow are aligned in the core, consistent with experimental observations. The analysis of simulation results also confirms that the force density from fluctuation-induced Reynolds stress arises subsequent to the drive from the fluctuation-induced Lorentz force density. Transport of the momentum density is found to be dominated by the fluctuation-induced Maxwell stress over most of the cross section with viscous and gyroviscous contributions being large in the edge region. The findings resolve a discrepancy with respect to the relative orientation of current density and flow relaxation, which had not been realized or investigated in King et al. [Phys. Plasmas 19, 055905 (2012)], where only the magnitude of flow relaxation is actually consistent with experimental results.

Influence of Thermal Anisotropy on Equilibrium Stellarator Beta Limits

NASA Astrophysics Data System (ADS)

Bechtel, T. A.; Hegna, C. C.; Sovinec, C. R.

2017-10-01

The effect of anisotropic heat conduction on the upper beta limit of stellarator plasmas is studied using the nonlinear, extended MHD code NIMROD. The configuration under investigation is an l=2, M=10 torsatron with vacuum rotational transform near unity. Finite-beta plasmas are created using a volumetric heating source and temperature dependent resistivity; modeled with 22 stellarator symmetric (integer multiples of M) toroidal modes. Extended MHD simulations are then performed to generate steady state solutions that represent 3D equilibria. With increased heating, Shafranov shifts occur, and the associated break up of edge magnetic surfaces limits the achievable beta. Due to the presence of finite parallel heat conduction, pressure profiles can exist in regions of magnetic stochasticity. Here, we present results of independently varying the parallel and perpendicular thermal anisotropy. In particular, simulations show that the attained stored energy is a function of the magnitude of parallel and perpendicular thermal conduction for a given heat source, indicating that equilibrium beta limits are sensitive to anisotropic transport properties. Preliminary studies of MHD stability with non-stellarator symmetric modes, near the highest achievable beta, are also presented. Research supported by US DOE under Grant No. DE-FG02-99ER54546.

A new Chinese specimen indicates that 'protofeathers' in the Early Cretaceous theropod dinosaur Sinosauropteryx are degraded collagen fibres.

PubMed

Lingham-Soliar, Theagarten; Feduccia, Alan; Wang, Xiaolin

2007-08-07

Alleged primitive feathers or protofeathers in the theropod dinosaur Sinosauropteryx have potentially profound implications concerning feather morphogenesis, evolution offlight, dinosaur physiology and perhaps even the origin of birds, yet their existence has never been adequately documented. We report on a new specimen of Sinosauropteryx which shows that the integumental structures proposed as protofeathers are the remains of structural fibres that provide toughness. The preservation in the proximal tail area reveals an architecture of closely associated bands offibres parallel to the tail's long axis, which originate from the skin. In adjacent more exposed areas, the fibres are short, fragmented and disorganized. Fibres preserved dorsal to the neck and back and in the distal part of the tail are the remains of a stiffening system of a frill, peripheral to the body and extending from the head to the tip of the tail. These findings are confirmed in the holotype Sinosauropteryx and NIGP 127587. The fibres show a striking similarity to the structure and levels of organization of dermal collagen. The proposal that these fibres are protofeathers is dismissed.

Structural changes of bacteriophage [phi]29 upon DNA packaging and release

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiang, Y.; Morais, M.C.; Battisti, A.J.

2008-04-24

Cryo-electron microscopy three-dimensional reconstructions have been made of mature and of emptied bacteriophage {phi}29 particles without making symmetry assumptions. Comparisons of these structures with each other and with the {phi}29 prohead indicate how conformational changes might initiate successive steps of assembly and infection. The 12 adsorption capable 'appendages' were found to have a structure homologous to the bacteriophage P22 tailspikes. Two of the appendages are extended radially outwards, away from the long axis of the virus, whereas the others are around and parallel to the phage axis. The appendage orientations are correlated with the symmetry-mismatched positions of the five-fold relatedmore » head fibers, suggesting a mechanism for partial cell wall digestion upon rotation of the head about the tail when initiating infection. The narrow end of the head-tail connector is expanded in the mature virus. Gene product 3, bound to the 5-foot ends of the genome, appears to be positioned within the expanded connector, which may potentiate the release of DNA-packaging machine components, creating a binding site for attachment of the tail.« less

A novel design for a hybrid space manipulator

NASA Technical Reports Server (NTRS)

Shahinpoor, MO

1991-01-01

Described are the structural design, kinematics, and characteristics of a robot manipulator for space applications and use as an articulate and powerful space shuttle manipulator. Hybrid manipulators are parallel-serial connection robots that give rise to a multitude of highly precise robot manipulators. These manipulators are modular and can be extended by additional modules over large distances. Every module has a hemispherical work space and collective modules give rise to highly dexterous symmetrical work space. Some basic designs and kinematic structures of these robot manipulators are discussed, the associated direct and inverse kinematics formulations are presented, and solutions to the inverse kinematic problem are obtained explicitly and elaborated upon. These robot manipulators are shown to have a strength-to-weight ratio that is many times larger than the value that is currently available with industrial or research manipulators. This is due to the fact that these hybrid manipulators are stress-compensated and have an ultralight weight, yet, they are extremely stiff due to the fact that force distribution in their structure is mostly axial. Actuation is prismatic and can be provided by ball screws for maximum precision.

International Trade Drives Global Resource Use: A Structural Decomposition Analysis of Raw Material Consumption from 1990-2010.

PubMed

Plank, Barbara; Eisenmenger, Nina; Schaffartzik, Anke; Wiedenhofer, Dominik

2018-04-03

Globalization led to an immense increase of international trade and the emergence of complex global value chains. At the same time, global resource use and pressures on the environment are increasing steadily. With these two processes in parallel, the question arises whether trade contributes positively to resource efficiency, or to the contrary is further driving resource use? In this article, the socioeconomic driving forces of increasing global raw material consumption (RMC) are investigated to assess the role of changing trade relations, extended supply chains and increasing consumption. We apply a structural decomposition analysis of changes in RMC from 1990 to 2010, utilizing the Eora multi-regional input-output (MRIO) model. We find that changes in international trade patterns significantly contributed to an increase of global RMC. Wealthy developed countries play a major role in driving global RMC growth through changes in their trade structures, as they shifted production processes increasingly to less material-efficient input suppliers. Even the dramatic increase in material consumption in the emerging economies has not diminished the role of industrialized countries as drivers of global RMC growth.

Structural changes in the BH3 domain of SOUL protein upon interaction with the anti-apoptotic protein Bcl-xL

PubMed Central

Ambrosi, Emmanuele; Capaldi, Stefano; Bovi, Michele; Saccomani, Gianmaria; Perduca, Massimiliano; Monaco, Hugo L.

2011-01-01

The SOUL protein is known to induce apoptosis by provoking the mitochondrial permeability transition, and a sequence homologous with the BH3 (Bcl-2 homology 3) domains has recently been identified in the protein, thus making it a potential new member of the BH3-only protein family. In the present study, we provide NMR, SPR (surface plasmon resonance) and crystallographic evidence that a peptide spanning residues 147–172 in SOUL interacts with the anti-apoptotic protein Bcl-xL. We have crystallized SOUL alone and the complex of its BH3 domain peptide with Bcl-xL, and solved their three-dimensional structures. The SOUL monomer is a single domain organized as a distorted β-barrel with eight anti-parallel strands and two α-helices. The BH3 domain extends across 15 residues at the end of the second helix and eight amino acids in the chain following it. There are important structural differences in the BH3 domain in the intact SOUL molecule and the same sequence bound to Bcl-xL. PMID:21639858

Characterization of applied fields for ion mobility in traveling wave based structures for lossless ion manipulations (SLIM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hamid, Ahmed M.; Prabhakaran Nair Syamala Amma, Aneesh; Garimella, Venkata BS

2018-03-21

Ion mobility (IM) is rapidly gaining attention for the analysis of biomolecules due to the ability to distinguish the shapes of ions. However, conventional constant electric field drift tube IM has limited resolving power, constrained by practical limitations on the path length and maximum applied voltage. The implementation of traveling waves (TW) in IM removes the latter limitation, allowing higher resolution to be achieved using extended path lengths. These can be readily obtainable in structures for lossless ion manipulations (SLIM), which are fabricated from electric fields that are generated by appropriate potentials applied to arrays of electrodes patterned on twomore » parallel surfaces. In this work we have investigated the relationship between the various SLIM variables, such as electrode dimensions, inter-surface gap, and the TW applied voltages, that directly impact the fields experienced by ions. Ion simulation and theoretical calculations have been utilized to understand the dependence of SLIM geometry and effective electric field. The variables explored impact both ion confinement and the observed IM resolution in Structures for Lossless Ion Manipulations (SLIM) modules.« less

Characterization of applied fields for ion mobility separations in traveling wave based structures for lossless ion manipulations (SLIM)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hamid, Ahmed M.; Prabhakaran, Aneesh; Garimella, Sandilya V. B.

Ion mobility (IM) is rapidly gaining attention for the analysis of biomolecules due to the ability to distinguish the shapes of ions. However, conventional constant electric field drift tube IM has limited resolving power, constrained by practical limitations on the path length and maximum applied voltage. The implementation of traveling waves (TW) in IM removes the latter limitation, allowing higher resolution to be achieved using extended path lengths. These can be readily obtainable in structures for lossless ion manipulations (SLIM), which are fabricated from electric fields that are generated by appropriate potentials applied to arrays of electrodes patterned on twomore » parallel surfaces. In this work we have investigated the relationship between the various SLIM variables, such as electrode dimensions, inter-surface gap, and the TW applied voltages, that directly impact the fields experienced by ions. Ion simulation and theoretical calculations have been utilized to understand the dependence of SLIM geometry and effective electric field. The variables explored impact both ion confinement and the observed IM resolution in Structures for Lossless Ion Manipulations (SLIM) modules.« less

Method for fabricating high aspect ratio structures in perovskite material

DOEpatents

Karapetrov, Goran T.; Kwok, Wai-Kwong; Crabtree, George W.; Iavarone, Maria

2003-10-28

A method of fabricating high aspect ratio ceramic structures in which a selected portion of perovskite or perovskite-like crystalline material is exposed to a high energy ion beam for a time sufficient to cause the crystalline material contacted by the ion beam to have substantially parallel columnar defects. Then selected portions of the material having substantially parallel columnar defects are etched leaving material with and without substantially parallel columnar defects in a predetermined shape having high aspect ratios of not less than 2 to 1. Etching is accomplished by optical or PMMA lithography. There is also disclosed a structure of a ceramic which is superconducting at a temperature in the range of from about 10.degree. K. to about 90.degree. K. with substantially parallel columnar defects in which the smallest lateral dimension of the structure is less than about 5 microns, and the thickness of the structure is greater than 2 times the smallest lateral dimension of the structure.

Parallel evolution of mound-building and grass-feeding in Australian nasute termites.

PubMed

Arab, Daej A; Namyatova, Anna; Evans, Theodore A; Cameron, Stephen L; Yeates, David K; Ho, Simon Y W; Lo, Nathan

2017-02-01

Termite mounds built by representatives of the family Termitidae are among the most spectacular constructions in the animal kingdom, reaching 6-8 m in height and housing millions of individuals. Although functional aspects of these structures are well studied, their evolutionary origins remain poorly understood. Australian representatives of the termitid subfamily Nasutitermitinae display a wide variety of nesting habits, making them an ideal group for investigating the evolution of mound building. Because they feed on a variety of substrates, they also provide an opportunity to illuminate the evolution of termite diets. Here, we investigate the evolution of termitid mound building and diet, through a comprehensive molecular phylogenetic analysis of Australian Nasutitermitinae. Molecular dating analysis indicates that the subfamily has colonized Australia on three occasions over the past approximately 20 Myr. Ancestral-state reconstruction showed that mound building arose on multiple occasions and from diverse ancestral nesting habits, including arboreal and wood or soil nesting. Grass feeding appears to have evolved from wood feeding via ancestors that fed on both wood and leaf litter. Our results underscore the adaptability of termites to ancient environmental change, and provide novel examples of parallel evolution of extended phenotypes. © 2017 The Author(s).

Parallel Higher-order Finite Element Method for Accurate Field Computations in Wakefield and PIC Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Candel, A.; Kabel, A.; Lee, L.

Over the past years, SLAC's Advanced Computations Department (ACD), under SciDAC sponsorship, has developed a suite of 3D (2D) parallel higher-order finite element (FE) codes, T3P (T2P) and Pic3P (Pic2P), aimed at accurate, large-scale simulation of wakefields and particle-field interactions in radio-frequency (RF) cavities of complex shape. The codes are built on the FE infrastructure that supports SLAC's frequency domain codes, Omega3P and S3P, to utilize conformal tetrahedral (triangular)meshes, higher-order basis functions and quadratic geometry approximation. For time integration, they adopt an unconditionally stable implicit scheme. Pic3P (Pic2P) extends T3P (T2P) to treat charged-particle dynamics self-consistently using the PIC (particle-in-cell)more » approach, the first such implementation on a conformal, unstructured grid using Whitney basis functions. Examples from applications to the International Linear Collider (ILC), Positron Electron Project-II (PEP-II), Linac Coherent Light Source (LCLS) and other accelerators will be presented to compare the accuracy and computational efficiency of these codes versus their counterparts using structured grids.« less

Applications of Parallel Computation in Micro-Mechanics and Finite Element Method

NASA Technical Reports Server (NTRS)

Tan, Hui-Qian

1996-01-01

This project discusses the application of parallel computations related with respect to material analyses. Briefly speaking, we analyze some kind of material by elements computations. We call an element a cell here. A cell is divided into a number of subelements called subcells and all subcells in a cell have the identical structure. The detailed structure will be given later in this paper. It is obvious that the problem is "well-structured". SIMD machine would be a better choice. In this paper we try to look into the potentials of SIMD machine in dealing with finite element computation by developing appropriate algorithms on MasPar, a SIMD parallel machine. In section 2, the architecture of MasPar will be discussed. A brief review of the parallel programming language MPL also is given in that section. In section 3, some general parallel algorithms which might be useful to the project will be proposed. And, combining with the algorithms, some features of MPL will be discussed in more detail. In section 4, the computational structure of cell/subcell model will be given. The idea of designing the parallel algorithm for the model will be demonstrated. Finally in section 5, a summary will be given.

CHOLLA: A New Massively Parallel Hydrodynamics Code for Astrophysical Simulation

NASA Astrophysics Data System (ADS)

Schneider, Evan E.; Robertson, Brant E.

2015-04-01

We present Computational Hydrodynamics On ParaLLel Architectures (Cholla ), a new three-dimensional hydrodynamics code that harnesses the power of graphics processing units (GPUs) to accelerate astrophysical simulations. Cholla models the Euler equations on a static mesh using state-of-the-art techniques, including the unsplit Corner Transport Upwind algorithm, a variety of exact and approximate Riemann solvers, and multiple spatial reconstruction techniques including the piecewise parabolic method (PPM). Using GPUs, Cholla evolves the fluid properties of thousands of cells simultaneously and can update over 10 million cells per GPU-second while using an exact Riemann solver and PPM reconstruction. Owing to the massively parallel architecture of GPUs and the design of the Cholla code, astrophysical simulations with physically interesting grid resolutions (≳2563) can easily be computed on a single device. We use the Message Passing Interface library to extend calculations onto multiple devices and demonstrate nearly ideal scaling beyond 64 GPUs. A suite of test problems highlights the physical accuracy of our modeling and provides a useful comparison to other codes. We then use Cholla to simulate the interaction of a shock wave with a gas cloud in the interstellar medium, showing that the evolution of the cloud is highly dependent on its density structure. We reconcile the computed mixing time of a turbulent cloud with a realistic density distribution destroyed by a strong shock with the existing analytic theory for spherical cloud destruction by describing the system in terms of its median gas density.

Decomposition method for fast computation of gigapixel-sized Fresnel holograms on a graphics processing unit cluster.

PubMed

Jackin, Boaz Jessie; Watanabe, Shinpei; Ootsu, Kanemitsu; Ohkawa, Takeshi; Yokota, Takashi; Hayasaki, Yoshio; Yatagai, Toyohiko; Baba, Takanobu

2018-04-20

A parallel computation method for large-size Fresnel computer-generated hologram (CGH) is reported. The method was introduced by us in an earlier report as a technique for calculating Fourier CGH from 2D object data. In this paper we extend the method to compute Fresnel CGH from 3D object data. The scale of the computation problem is also expanded to 2 gigapixels, making it closer to real application requirements. The significant feature of the reported method is its ability to avoid communication overhead and thereby fully utilize the computing power of parallel devices. The method exhibits three layers of parallelism that favor small to large scale parallel computing machines. Simulation and optical experiments were conducted to demonstrate the workability and to evaluate the efficiency of the proposed technique. A two-times improvement in computation speed has been achieved compared to the conventional method, on a 16-node cluster (one GPU per node) utilizing only one layer of parallelism. A 20-times improvement in computation speed has been estimated utilizing two layers of parallelism on a very large-scale parallel machine with 16 nodes, where each node has 16 GPUs.

3D H-bonding networks self-assembly from pyridinium derivatives and bis(maleonitriledithiolato)zincate(II)

NASA Astrophysics Data System (ADS)

Ren, Xiaoming; Xie, Jingli; Chen, Youcun; Kremer, Reinhard Karl

2003-11-01

The two ion-pair complexes, [pyH] 2[Zn(mnt) 2] ( 1) and [4,4'-bipyH 2]-[Zn(mnt) 2] ( 2), were synthesized, where mnt 2- denotes maleonitriledithiolate, and [pyH] +, [4,4'-bipyH 2] 2+ represent pyridinium and diprotonated 4,4'-bipyridinium, respectively. Their single crystal structures show that there are strong bifurcated H-bonding interactions between the cations of the pyridinium derivative and the [Zn(mnt) 2] 2- anions in both 1 and 2. The bifurcated H-bonding interactions between the N-H of the pyridiniums and the CN groups of the mnt 2- ligands give rise to a 2D layered H-bonding network, the adjacent layers come together in such way as mutual embrace to give a tight pack, thus 2D hydrogen-bonding sheets further develop into 3D H-bonding networks through weak C-H⋯S and π⋯π stacking interactions in 1. As for 2, the cations and anions connect into several types of H-bonding macrorings ([2+2], [3+3] and [4+4]), these H-bonding macrorings fuse to extend into 2D layered structure, the interpenetration between [3+3] and [4+4] type H-bonding macrorings in the adjacent layers give further rise to novel 3D extended H-bonding networks, in which there are clearly parallel stacks of cations and the chelate rings of anions.

Computational strategies for three-dimensional flow simulations on distributed computer systems. Ph.D. Thesis Semiannual Status Report, 15 Aug. 1993 - 15 Feb. 1994

NASA Technical Reports Server (NTRS)

Weed, Richard Allen; Sankar, L. N.

1994-01-01

An increasing amount of research activity in computational fluid dynamics has been devoted to the development of efficient algorithms for parallel computing systems. The increasing performance to price ratio of engineering workstations has led to research to development procedures for implementing a parallel computing system composed of distributed workstations. This thesis proposal outlines an ongoing research program to develop efficient strategies for performing three-dimensional flow analysis on distributed computing systems. The PVM parallel programming interface was used to modify an existing three-dimensional flow solver, the TEAM code developed by Lockheed for the Air Force, to function as a parallel flow solver on clusters of workstations. Steady flow solutions were generated for three different wing and body geometries to validate the code and evaluate code performance. The proposed research will extend the parallel code development to determine the most efficient strategies for unsteady flow simulations.

Synthesis of Efficient Structures for Concurrent Computation.

DTIC Science & Technology

1983-10-01

formal presentation of these techniques, called virtualisation and aggregation, can be found n [King-83$. 113.2 Census Functions Trees perform broadcast... Functions .. .. .. .. ... .... ... ... .... ... ... ....... 6 4 User-Assisted Aggregation .. .. .. .. ... ... ... .... ... .. .......... 6 5 Parallel...6. Simple Parallel Structure for Broadcasting .. .. .. .. .. . ... .. . .. . .... 4 Figure 7. Internal Structure of a Prefix Computation Network

Dispersoid separation method and apparatus

DOEpatents

Winsche, Warren E.

1980-01-01

Improved separation of heavier material from a dispersoid of gas and heavier material entrained therein is taught by the method of this invention which advantageously uses apparatus embodied in an inertial separator having rotary partition means comprising wall members dividing a housing into a plurality of axially-extending through passages arranged in parallel. Simultaneously with the helical transit of a moving stream of the dispersoid through the parallel arrangement of axially-extending through passages at a constant angular velocity, the heavier material is driven radially to the collecting surfaces of the rotational wall members where it is collected while the wall members are rotating at the same angular velocity as the moving stream. The plurality of wall members not only provides an increased area of collecting surfaces but the positioning of each of the wall members according to the teaching of this invention also results in a shortened time-of-flight to the collecting surfaces.

Applying the Extended Parallel Process Model to workplace safety messages.

PubMed

Basil, Michael; Basil, Debra; Deshpande, Sameer; Lavack, Anne M

2013-01-01

The extended parallel process model (EPPM) proposes fear appeals are most effective when they combine threat and efficacy. Three studies conducted in the workplace safety context examine the use of various EPPM factors and their effects, especially multiplicative effects. Study 1 was a content analysis examining the use of EPPM factors in actual workplace safety messages. Study 2 experimentally tested these messages with 212 construction trainees. Study 3 replicated this experiment with 1,802 men across four English-speaking countries-Australia, Canada, the United Kingdom, and the United States. The results of these three studies (1) demonstrate the inconsistent use of EPPM components in real-world work safety communications, (2) support the necessity of self-efficacy for the effective use of threat, (3) show a multiplicative effect where communication effectiveness is maximized when all model components are present (severity, susceptibility, and efficacy), and (4) validate these findings with gory appeals across four English-speaking countries.

Laser weld jig

DOEpatents

Van Blarigan, Peter; Haupt, David L.

1982-01-01

A system is provided for welding a workpiece (10, FIG. 1) along a predetermined weld line (12) that may be of irregular shape, which includes the step of forming a lip (32) on the workpiece to extend parallel to the weld line, and moving the workpiece by engaging the lip between a pair of rotatable members (34, 36). Rotation of one of the members at a constant speed, causes the workpiece to move so that all points on the weld line sequentially pass a fixed point in space (17) at a constant speed, so that a laser welding beam can be directed at that fixed point to form a weld along the weld line. The workpiece can include a reuseable jig (24) forming the lip, and with the jig constructed to detachably hold parts (22, 20) to be welded at a position wherein the weld line of the parts extends parallel to the lip on the jig.

Orientation dependence of the dislocation microstructure in compressed body-centered cubic molybdenum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, S.; Wang, M.P.; Chen, C., E-mail: chench011-33@163.com

2014-05-01

The orientation dependence of the deformation microstructure has been investigated in commercial pure molybdenum. After deformation, the dislocation boundaries of compressed molybdenum can be classified, similar to that in face-centered cubic metals, into three types: dislocation cells (Type 2), and extended planar boundaries parallel to (Type 1) or not parallel to (Type 3) a (110) trace. However, it shows a reciprocal relationship between face-centered cubic metals and body-centered cubic metals on the orientation dependence of the deformation microstructure. The higher the strain, the finer the microstructure is and the smaller the inclination angle between extended planar boundaries and the compressionmore » axis is. - Highlights: • A reciprocal relationship between FCC metals and BCC metals is confirmed. • The dislocation boundaries can be classified into three types in compressed Mo. • The dislocation characteristic of different dislocation boundaries is different.« less

The Automatic Parallelisation of Scientific Application Codes Using a Computer Aided Parallelisation Toolkit

NASA Technical Reports Server (NTRS)

Ierotheou, C.; Johnson, S.; Leggett, P.; Cross, M.; Evans, E.; Jin, Hao-Qiang; Frumkin, M.; Yan, J.; Biegel, Bryan (Technical Monitor)

2001-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. Historically, the lack of a programming standard for using directives and the rather limited performance due to scalability have affected the take-up of this programming model approach. Significant progress has been made in hardware and software technologies, as a result the performance of parallel programs with compiler directives has also made improvements. The introduction of an industrial standard for shared-memory programming with directives, OpenMP, has also addressed the issue of portability. In this study, we have extended the computer aided parallelization toolkit (developed at the University of Greenwich), to automatically generate OpenMP based parallel programs with nominal user assistance. We outline the way in which loop types are categorized and how efficient OpenMP directives can be defined and placed using the in-depth interprocedural analysis that is carried out by the toolkit. We also discuss the application of the toolkit on the NAS Parallel Benchmarks and a number of real-world application codes. This work not only demonstrates the great potential of using the toolkit to quickly parallelize serial programs but also the good performance achievable on up to 300 processors for hybrid message passing and directive-based parallelizations.

A compositional reservoir simulator on distributed memory parallel computers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rame, M.; Delshad, M.

1995-12-31

This paper presents the application of distributed memory parallel computes to field scale reservoir simulations using a parallel version of UTCHEM, The University of Texas Chemical Flooding Simulator. The model is a general purpose highly vectorized chemical compositional simulator that can simulate a wide range of displacement processes at both field and laboratory scales. The original simulator was modified to run on both distributed memory parallel machines (Intel iPSC/960 and Delta, Connection Machine 5, Kendall Square 1 and 2, and CRAY T3D) and a cluster of workstations. A domain decomposition approach has been taken towards parallelization of the code. Amore » portion of the discrete reservoir model is assigned to each processor by a set-up routine that attempts a data layout as even as possible from the load-balance standpoint. Each of these subdomains is extended so that data can be shared between adjacent processors for stencil computation. The added routines that make parallel execution possible are written in a modular fashion that makes the porting to new parallel platforms straight forward. Results of the distributed memory computing performance of Parallel simulator are presented for field scale applications such as tracer flood and polymer flood. A comparison of the wall-clock times for same problems on a vector supercomputer is also presented.« less

Conceptual design of a hybrid parallel mechanism for mask exchanging of TMT

NASA Astrophysics Data System (ADS)

Wang, Jianping; Zhou, Hongfei; Li, Kexuan; Zhou, Zengxiang; Zhai, Chao

2015-10-01

Mask exchange system is an important part of the Multi-Object Broadband Imaging Echellette (MOBIE) on the Thirty Meter Telescope (TMT). To solve the problem of stiffness changing with the gravity vector of the mask exchange system in the MOBIE, the hybrid parallel mechanism design method was introduced into the whole research. By using the characteristics of high stiffness and precision of parallel structure, combined with large moving range of serial structure, a conceptual design of a hybrid parallel mask exchange system based on 3-RPS parallel mechanism was presented. According to the position requirements of the MOBIE, the SolidWorks structure model of the hybrid parallel mask exchange robot was established and the appropriate installation position without interfering with the related components and light path in the MOBIE of TMT was analyzed. Simulation results in SolidWorks suggested that 3-RPS parallel platform had good stiffness property in different gravity vector directions. Furthermore, through the research of the mechanism theory, the inverse kinematics solution of the 3-RPS parallel platform was calculated and the mathematical relationship between the attitude angle of moving platform and the angle of ball-hinges on the moving platform was established, in order to analyze the attitude adjustment ability of the hybrid parallel mask exchange robot. The proposed conceptual design has some guiding significance for the design of mask exchange system of the MOBIE on TMT.

When the lowest energy does not induce native structures: parallel minimization of multi-energy values by hybridizing searching intelligences.

PubMed

Lü, Qiang; Xia, Xiao-Yan; Chen, Rong; Miao, Da-Jun; Chen, Sha-Sha; Quan, Li-Jun; Li, Hai-Ou

2012-01-01

Protein structure prediction (PSP), which is usually modeled as a computational optimization problem, remains one of the biggest challenges in computational biology. PSP encounters two difficult obstacles: the inaccurate energy function problem and the searching problem. Even if the lowest energy has been luckily found by the searching procedure, the correct protein structures are not guaranteed to obtain. A general parallel metaheuristic approach is presented to tackle the above two problems. Multi-energy functions are employed to simultaneously guide the parallel searching threads. Searching trajectories are in fact controlled by the parameters of heuristic algorithms. The parallel approach allows the parameters to be perturbed during the searching threads are running in parallel, while each thread is searching the lowest energy value determined by an individual energy function. By hybridizing the intelligences of parallel ant colonies and Monte Carlo Metropolis search, this paper demonstrates an implementation of our parallel approach for PSP. 16 classical instances were tested to show that the parallel approach is competitive for solving PSP problem. This parallel approach combines various sources of both searching intelligences and energy functions, and thus predicts protein conformations with good quality jointly determined by all the parallel searching threads and energy functions. It provides a framework to combine different searching intelligence embedded in heuristic algorithms. It also constructs a container to hybridize different not-so-accurate objective functions which are usually derived from the domain expertise.

When the Lowest Energy Does Not Induce Native Structures: Parallel Minimization of Multi-Energy Values by Hybridizing Searching Intelligences

PubMed Central

Lü, Qiang; Xia, Xiao-Yan; Chen, Rong; Miao, Da-Jun; Chen, Sha-Sha; Quan, Li-Jun; Li, Hai-Ou

2012-01-01

Background Protein structure prediction (PSP), which is usually modeled as a computational optimization problem, remains one of the biggest challenges in computational biology. PSP encounters two difficult obstacles: the inaccurate energy function problem and the searching problem. Even if the lowest energy has been luckily found by the searching procedure, the correct protein structures are not guaranteed to obtain. Results A general parallel metaheuristic approach is presented to tackle the above two problems. Multi-energy functions are employed to simultaneously guide the parallel searching threads. Searching trajectories are in fact controlled by the parameters of heuristic algorithms. The parallel approach allows the parameters to be perturbed during the searching threads are running in parallel, while each thread is searching the lowest energy value determined by an individual energy function. By hybridizing the intelligences of parallel ant colonies and Monte Carlo Metropolis search, this paper demonstrates an implementation of our parallel approach for PSP. 16 classical instances were tested to show that the parallel approach is competitive for solving PSP problem. Conclusions This parallel approach combines various sources of both searching intelligences and energy functions, and thus predicts protein conformations with good quality jointly determined by all the parallel searching threads and energy functions. It provides a framework to combine different searching intelligence embedded in heuristic algorithms. It also constructs a container to hybridize different not-so-accurate objective functions which are usually derived from the domain expertise. PMID:23028708

Biophysical Discovery through the Lens of a Computational Microscope

NASA Astrophysics Data System (ADS)

Amaro, Rommie

With exascale computing power on the horizon, improvements in the underlying algorithms and available structural experimental data are enabling new paradigms for chemical discovery. My work has provided key insights for the systematic incorporation of structural information resulting from state-of-the-art biophysical simulations into protocols for inhibitor and drug discovery. We have shown that many disease targets have druggable pockets that are otherwise ``hidden'' in high resolution x-ray structures, and that this is a common theme across a wide range of targets in different disease areas. We continue to push the limits of computational biophysical modeling by expanding the time and length scales accessible to molecular simulation. My sights are set on, ultimately, the development of detailed physical models of cells, as the fundamental unit of life, and two recent achievements highlight our efforts in this arena. First is the development of a molecular and Brownian dynamics multi-scale modeling framework, which allows us to investigate drug binding kinetics in addition to thermodynamics. In parallel, we have made significant progress developing new tools to extend molecular structure to cellular environments. Collectively, these achievements are enabling the investigation of the chemical and biophysical nature of cells at unprecedented scales.

Lithospheric Structure and Seismotectonics of Central East Antarctica

NASA Astrophysics Data System (ADS)

Reading, A. M.

2006-12-01

The lithosphere of central East Antarctica, the sector of the continent between 30°E - 120°E, is investigated using seismic methods including receiver function and shear-wave splitting analysis. Data from the broadband stations of the temporary SSCUA deployment (in the continental interior) are used together with records from the permanent GSN stations (on the coast) to carry out the first studies of crustal depth and structure, and patterns of seismic anisotropy across this region. The depth of the Moho is found to be 42 km (+/- 2 km) beneath Mawson station with similar structures extending southward across the Rayner province as far south as Beaver Lake. The Fisher Terrane is characterised by a crustal shear wavespeed profile showing few discontinuties with the Moho at a similar depth to the Rayner. South of Fisher, the crust becomes much shallower, with the Moho at 32 km depth. This shallow crust extends across the Lambert glacier to the Prydz coast and the Lambert Terrane. The characteristic crustal wavespeed profiles provide baseline structure for mapping the extent of the terrance beneath the Antarctic Ice Sheet in future deployments. Observations of seismic anisotropy are less well- defined but, at a reconnaissance level, show fast directions parallel to the present day coastline. This may be controlled by rift-related influences on the lithosphere associated with the breakup of East Gondwana. The seismicity is confirmed to be extremely low. The only seismogenic forces on the Antarctic plate in this region are acting at the boundary between the continental and oceanic lithosphere west of 50°E and east of 100°E and represent a superposition of tectonic and glaciogenic controls. The Lambert Glacier region shows little or no seismotectonic activity in the continental interior or on the oceanic margin.

Towards Anatomic Scale Agent-Based Modeling with a Massively Parallel Spatially Explicit General-Purpose Model of Enteric Tissue (SEGMEnT_HPC)

PubMed Central

Cockrell, Robert Chase; Christley, Scott; Chang, Eugene; An, Gary

2015-01-01

Perhaps the greatest challenge currently facing the biomedical research community is the ability to integrate highly detailed cellular and molecular mechanisms to represent clinical disease states as a pathway to engineer effective therapeutics. This is particularly evident in the representation of organ-level pathophysiology in terms of abnormal tissue structure, which, through histology, remains a mainstay in disease diagnosis and staging. As such, being able to generate anatomic scale simulations is a highly desirable goal. While computational limitations have previously constrained the size and scope of multi-scale computational models, advances in the capacity and availability of high-performance computing (HPC) resources have greatly expanded the ability of computational models of biological systems to achieve anatomic, clinically relevant scale. Diseases of the intestinal tract are exemplary examples of pathophysiological processes that manifest at multiple scales of spatial resolution, with structural abnormalities present at the microscopic, macroscopic and organ-levels. In this paper, we describe a novel, massively parallel computational model of the gut, the Spatially Explicitly General-purpose Model of Enteric Tissue_HPC (SEGMEnT_HPC), which extends an existing model of the gut epithelium, SEGMEnT, in order to create cell-for-cell anatomic scale simulations. We present an example implementation of SEGMEnT_HPC that simulates the pathogenesis of ileal pouchitis, and important clinical entity that affects patients following remedial surgery for ulcerative colitis. PMID:25806784

Parallel Calculations in LS-DYNA

NASA Astrophysics Data System (ADS)

Vartanovich Mkrtychev, Oleg; Aleksandrovich Reshetov, Andrey

2017-11-01

Nowadays, structural mechanics exhibits a trend towards numeric solutions being found for increasingly extensive and detailed tasks, which requires that capacities of computing systems be enhanced. Such enhancement can be achieved by different means. E.g., in case a computing system is represented by a workstation, its components can be replaced and/or extended (CPU, memory etc.). In essence, such modification eventually entails replacement of the entire workstation, i.e. replacement of certain components necessitates exchange of others (faster CPUs and memory devices require buses with higher throughput etc.). Special consideration must be given to the capabilities of modern video cards. They constitute powerful computing systems capable of running data processing in parallel. Interestingly, the tools originally designed to render high-performance graphics can be applied for solving problems not immediately related to graphics (CUDA, OpenCL, Shaders etc.). However, not all software suites utilize video cards’ capacities. Another way to increase capacity of a computing system is to implement a cluster architecture: to add cluster nodes (workstations) and to increase the network communication speed between the nodes. The advantage of this approach is extensive growth due to which a quite powerful system can be obtained by combining not particularly powerful nodes. Moreover, separate nodes may possess different capacities. This paper considers the use of a clustered computing system for solving problems of structural mechanics with LS-DYNA software. To establish a range of dependencies a mere 2-node cluster has proven sufficient.

Comprehensive sequence-flux mapping of a levoglucosan utilization pathway in E. coli

DOE PAGES

Klesmith, Justin R.; Bacik, John -Paul; Michalczyk, Ryszard; ...

2015-09-14

Synthetic metabolic pathways often suffer from low specific productivity, and new methods that quickly assess pathway functionality for many thousands of variants are urgently needed. Here we present an approach that enables the rapid and parallel determination of sequence effects on flux for complete gene-encoding sequences. We show that this method can be used to determine the effects of over 8000 single point mutants of a pyrolysis oil catabolic pathway implanted in Escherichia coli. Experimental sequence-function data sets predicted whether fitness-enhancing mutations to the enzyme levoglucosan kinase resulted from enhanced catalytic efficiency or enzyme stability. A structure of one designmore » incorporating 38 mutations elucidated the structural basis of high fitness mutations. One design incorporating 15 beneficial mutations supported a 15-fold improvement in growth rate and greater than 24-fold improvement in enzyme activity relative to the starting pathway. Lastly, this technique can be extended to improve a wide variety of designed pathways.« less

Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate

PubMed Central

Benahsene, Amani Hind; Bendjeddou, Lamia; Merazig, Hocine

2017-01-01

In the title compound, the hydrated tetra­(nitrate) salt of dapsone (4,4′-di­amino­diphenyl­sulfone), 2C12H14N2O2S2+·4NO3 −·H2O {alternative name: bis[bis­(4,4′-di­aza­niumylphen­yl) sulfone] tetra­nitrate monohydrate}, the cations are conformationally similar, with comparable dihedral angles between the two benzene rings in each of 70.03 (18) and 69.69 (19)°. In the crystal, mixed cation–anion–water mol­ecule layers lying parallel to the (001) plane are formed through N—H⋯O, O—H⋯O and C—H⋯O hydrogen-bonding inter­actions and these layers are further extended into an overall three-dimensional supra­molecular network structure. Inter-ring π–π inter­actions are also present [minimum ring centroid separation = 3.693 (3) Å]. PMID:29152359

Coupling between diffusion and orientation of pentacene molecules on an organic surface.

PubMed

Rotter, Paul; Lechner, Barbara A J; Morherr, Antonia; Chisnall, David M; Ward, David J; Jardine, Andrew P; Ellis, John; Allison, William; Eckhardt, Bruno; Witte, Gregor

2016-04-01

The realization of efficient organic electronic devices requires the controlled preparation of molecular thin films and heterostructures. As top-down structuring methods such as lithography cannot be applied to van der Waals bound materials, surface diffusion becomes a structure-determining factor that requires microscopic understanding. Scanning probe techniques provide atomic resolution, but are limited to observations of slow movements, and therefore constrained to low temperatures. In contrast, the helium-3 spin-echo (HeSE) technique achieves spatial and time resolution on the nm and ps scale, respectively, thus enabling measurements at elevated temperatures. Here we use HeSE to unveil the intricate motion of pentacene admolecules diffusing on a chemisorbed monolayer of pentacene on Cu(110) that serves as a stable, well-ordered organic model surface. We find that pentacene moves along rails parallel and perpendicular to the surface molecules. The experimental data are explained by admolecule rotation that enables a switching between diffusion directions, which extends our molecular level understanding of diffusion in complex organic systems.

ICASE semiannual report, April 1 - September 30, 1989

NASA Technical Reports Server (NTRS)

1990-01-01

The Institute conducts unclassified basic research in applied mathematics, numerical analysis, and computer science in order to extend and improve problem-solving capabilities in science and engineering, particularly in aeronautics and space. The major categories of the current Institute for Computer Applications in Science and Engineering (ICASE) research program are: (1) numerical methods, with particular emphasis on the development and analysis of basic numerical algorithms; (2) control and parameter identification problems, with emphasis on effective numerical methods; (3) computational problems in engineering and the physical sciences, particularly fluid dynamics, acoustics, and structural analysis; and (4) computer systems and software, especially vector and parallel computers. ICASE reports are considered to be primarily preprints of manuscripts that have been submitted to appropriate research journals or that are to appear in conference proceedings.

BioPig: Developing Cloud Computing Applications for Next-Generation Sequence Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhatia, Karan; Wang, Zhong

Next Generation sequencing is producing ever larger data sizes with a growth rate outpacing Moore's Law. The data deluge has made many of the current sequenceanalysis tools obsolete because they do not scale with data. Here we present BioPig, a collection of cloud computing tools to scale data analysis and management. Pig is aflexible data scripting language that uses Apache's Hadoop data structure and map reduce framework to process very large data files in parallel and combine the results.BioPig extends Pig with capability with sequence analysis. We will show the performance of BioPig on a variety of bioinformatics tasks, includingmore » screeningsequence contaminants, Illumina QA/QC, and gene discovery from metagenome data sets using the Rumen metagenome as an example.« less

Advanced capabilities for materials modelling with Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; de Gironcoli, S.; Delugas, P.; DiStasio, R. A., Jr.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H.-Y.; Kokalj, A.; Küçükbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H.-V.; Otero-de-la-Roza, A.; Paulatto, L.; Poncé, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.

2017-11-01

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Giannozzi, P; Andreussi, O; Brumme, T; Bunau, O; Buongiorno Nardelli, M; Calandra, M; Car, R; Cavazzoni, C; Ceresoli, D; Cococcioni, M; Colonna, N; Carnimeo, I; Dal Corso, A; de Gironcoli, S; Delugas, P; DiStasio, R A; Ferretti, A; Floris, A; Fratesi, G; Fugallo, G; Gebauer, R; Gerstmann, U; Giustino, F; Gorni, T; Jia, J; Kawamura, M; Ko, H-Y; Kokalj, A; Küçükbenli, E; Lazzeri, M; Marsili, M; Marzari, N; Mauri, F; Nguyen, N L; Nguyen, H-V; Otero-de-la-Roza, A; Paulatto, L; Poncé, S; Rocca, D; Sabatini, R; Santra, B; Schlipf, M; Seitsonen, A P; Smogunov, A; Timrov, I; Thonhauser, T; Umari, P; Vast, N; Wu, X; Baroni, S

2017-10-24

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

Advanced capabilities for materials modelling with Quantum ESPRESSO.

PubMed

Andreussi, Oliviero; Brumme, Thomas; Bunau, Oana; Buongiorno Nardelli, Marco; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Cococcioni, Matteo; Colonna, Nicola; Carnimeo, Ivan; Dal Corso, Andrea; de Gironcoli, Stefano; Delugas, Pietro; DiStasio, Robert; Ferretti, Andrea; Floris, Andrea; Fratesi, Guido; Fugallo, Giorgia; Gebauer, Ralph; Gerstmann, Uwe; Giustino, Feliciano; Gorni, Tommaso; Jia, Junteng; Kawamura, Mitsuaki; Ko, Hsin-Yu; Kokalj, Anton; Küçükbenli, Emine; Lazzeri, Michele; Marsili, Margherita; Marzari, Nicola; Mauri, Francesco; Nguyen, Ngoc Linh; Nguyen, Huy-Viet; Otero-de-la-Roza, Alberto; Paulatto, Lorenzo; Poncé, Samuel; Giannozzi, Paolo; Rocca, Dario; Sabatini, Riccardo; Santra, Biswajit; Schlipf, Martin; Seitsonen, Ari Paavo; Smogunov, Alexander; Timrov, Iurii; Thonhauser, Timo; Umari, Paolo; Vast, Nathalie; Wu, Xifan; Baroni, Stefano

2017-09-27

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software. © 2017 IOP Publishing Ltd.

Crystal structure of 2-(1,3-dioxoindan-2-yl)iso-quinoline-1,3,4-trione.

PubMed

Ghalib, Raza Murad; Chidan Kumar, C S; Hashim, Rokiah; Sulaiman, Othman; Fun, Hoong-Kun

2015-01-01

In the title iso-quinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitro-gen-substituted C atom being the flap. The planes of the indane benzene ring and the iso-quinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, mol-ecules are linked into chains extending along the bc plane via C-H⋯O hydrogen-bonding inter-actions, enclosing R 2 (2)(8) and R 2 (2)(10) loops. The chains are further connected by π-π stacking inter-ations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to the b axis.

Final Report for "Implimentation and Evaluation of Multigrid Linear Solvers into Extended Magnetohydrodynamic Codes for Petascale Computing"

DOE Office of Scientific and Technical Information (OSTI.GOV)

Srinath Vadlamani; Scott Kruger; Travis Austin

Extended magnetohydrodynamic (MHD) codes are used to model the large, slow-growing instabilities that are projected to limit the performance of International Thermonuclear Experimental Reactor (ITER). The multiscale nature of the extended MHD equations requires an implicit approach. The current linear solvers needed for the implicit algorithm scale poorly because the resultant matrices are so ill-conditioned. A new solver is needed, especially one that scales to the petascale. The most successful scalable parallel processor solvers to date are multigrid solvers. Applying multigrid techniques to a set of equations whose fundamental modes are dispersive waves is a promising solution to CEMM problems.more » For the Phase 1, we implemented multigrid preconditioners from the HYPRE project of the Center for Applied Scientific Computing at LLNL via PETSc of the DOE SciDAC TOPS for the real matrix systems of the extended MHD code NIMROD which is a one of the primary modeling codes of the OFES-funded Center for Extended Magnetohydrodynamic Modeling (CEMM) SciDAC. We implemented the multigrid solvers on the fusion test problem that allows for real matrix systems with success, and in the process learned about the details of NIMROD data structures and the difficulties of inverting NIMROD operators. The further success of this project will allow for efficient usage of future petascale computers at the National Leadership Facilities: Oak Ridge National Laboratory, Argonne National Laboratory, and National Energy Research Scientific Computing Center. The project will be a collaborative effort between computational plasma physicists and applied mathematicians at Tech-X Corporation, applied mathematicians Front Range Scientific Computations, Inc. (who are collaborators on the HYPRE project), and other computational plasma physicists involved with the CEMM project.« less

Mid-Infrared Observational and Theoretical Studies of Star Formation and Early Solar Systems

NASA Technical Reports Server (NTRS)

Jones, Barbara

1997-01-01

The first 2 years of this program were used to make mid-IR observations of regions of star formation in the Orion nebula with the UCSD mid-IR camera at the UCSD/University of Minnesota telescope at Mt. Lemmon. These observations attempted to make the first systematic study of an extended region, known to have newly forming stars, and expected to have complex mid-IR emission. We discovered, to our surprise, that most of the thermal emission originated from extended sources rather than from point sources. This interesting observation made the analysis of the data much more complex, since the chop/nod procedures used at these wavelengths produce a differential measurement of the emission in one region compared to that in the adjacent region. Disentangling complex extended emission in such a situation is very difficult. In parallel with this work we were also observing comets in the thermal infrared, the other component of the original proposal. Some spectacular data on the comet Swift-Tuttle was acquired and published. A changing jet structure observed over a 2 week period is described. The rotation period of the comet can be measured at 66 hours. The size of the nucleus can also be estimated (at 30 km) from the observed excess flux from the nucleus. These data have lead to the development of models describing the action of dust particles of differing sizes and composition leaving the nucleus. The spatial distribution of the predicted IR emission has been compared to the observed jet structures, leading to estimates of both particles sizes, relative amounts of silicate vs organic grains, and the amounts of dust emitted in the jets vs isotopic emission.

Prediction of Adequate Prenatal Care Utilization Based on the Extended Parallel Process Model

PubMed Central

Hajian, Sepideh; Imani, Fatemeh; Riazi, Hedyeh; Salmani, Fatemeh

2017-01-01

ABSTRACT Background: Pregnancy complications are one of the major public health concerns. One of the main causes of preventable complications is the absence of or inadequate provision of prenatal care. The present study was conducted to investigate whether Extended Parallel Process Model’s constructs can predict the utilization of prenatal care services. Methods: The present longitudinal prospective study was conducted on 192 pregnant women selected through the multi-stage sampling of health facilities in Qeshm, Hormozgan province, from April to June 2015. Participants were followed up from the first half of pregnancy until their childbirth to assess adequate or inadequate/non-utilization of prenatal care services. Data were collected using the structured Risk Behavior Diagnosis Scale. The analysis of the data was carried out in SPSS-22 using one-way ANOVA, linear regression and logistic regression analysis. The level of significance was set at 0.05. Results: Totally, 178 pregnant women with a mean age of 25.31±5.42 completed the study. Perceived self-efficacy (OR=25.23; P<0.001) and perceived susceptibility (OR=0.048; P<0.001) were two predictors of the intention to utilize prenatal care. Husband’s occupation in the labor market (OR=0.43; P=0.02), unwanted pregnancy (OR=0.352; P<0.001), and the need to care for the minors or elderly at home (OR=0.35; P=0.045) were associated with lower odds of receiving prenatal care. Conclusion: The model showed that when perceived efficacy of the prenatal care services overcame the perceived threat, the likelihood of prenatal care usage will increase. This study identified some modifiable factors associated with prenatal care usage by women, providing key targets for appropriate clinical interventions. PMID:29043280

Fault-zone structure and weakening processes in basin-scale reverse faults: The Moonlight Fault Zone, South Island, New Zealand

NASA Astrophysics Data System (ADS)

Alder, S.; Smith, S. A. F.; Scott, J. M.

2016-10-01

The >200 km long Moonlight Fault Zone (MFZ) in southern New Zealand was an Oligocene basin-bounding normal fault zone that reactivated in the Miocene as a high-angle reverse fault (present dip angle 65°-75°). Regional exhumation in the last c. 5 Ma has resulted in deep exposures of the MFZ that present an opportunity to study the structure and deformation processes that were active in a basin-scale reverse fault at basement depths. Syn-rift sediments are preserved only as thin fault-bound slivers. The hanging wall and footwall of the MFZ are mainly greenschist facies quartzofeldspathic schists that have a steeply-dipping (55°-75°) foliation subparallel to the main fault trace. In more fissile lithologies (e.g. greyschists), hanging-wall deformation occurred by the development of foliation-parallel breccia layers up to a few centimetres thick. Greyschists in the footwall deformed mainly by folding and formation of tabular, foliation-parallel breccias up to 1 m wide. Where the hanging-wall contains more competent lithologies (e.g. greenschist facies metabasite) it is laced with networks of pseudotachylyte that formed parallel to the host rock foliation in a damage zone extending up to 500 m from the main fault trace. The fault core contains an up to 20 m thick sequence of breccias, cataclasites and foliated cataclasites preserving evidence for the progressive development of interconnected networks of (partly authigenic) chlorite and muscovite. Deformation in the fault core occurred by cataclasis of quartz and albite, frictional sliding of chlorite and muscovite grains, and dissolution-precipitation. Combined with published friction and permeability data, our observations suggest that: 1) host rock lithology and anisotropy were the primary controls on the structure of the MFZ at basement depths and 2) high-angle reverse slip was facilitated by the low frictional strength of fault core materials. Restriction of pseudotachylyte networks to the hanging-wall of the MFZ further suggests that the wide, phyllosilicate-rich fault core acted as an efficient hydrological barrier, resulting in a relatively hydrous footwall and fault core but a relatively dry hanging-wall.

Parallel pumping for magnon spintronics: Amplification and manipulation of magnon spin currents on the micron-scale

NASA Astrophysics Data System (ADS)

Brächer, T.; Pirro, P.; Hillebrands, B.

2017-06-01

Magnonics and magnon spintronics aim at the utilization of spin waves and magnons, their quanta, for the construction of wave-based logic networks via the generation of pure all-magnon spin currents and their interfacing with electric charge transport. The promise of efficient parallel data processing and low power consumption renders this field one of the most promising research areas in spintronics. In this context, the process of parallel parametric amplification, i.e., the conversion of microwave photons into magnons at one half of the microwave frequency, has proven to be a versatile tool to excite and to manipulate spin waves. Its beneficial and unique properties such as frequency and mode-selectivity, the possibility to excite spin waves in a wide wavevector range and the creation of phase-correlated wave pairs, have enabled the achievement of important milestones like the magnon Bose-Einstein condensation and the cloning and trapping of spin-wave packets. Parallel parametric amplification, which allows for the selective amplification of magnons while conserving their phase is, thus, one of the key methods of spin-wave generation and amplification. The application of parallel parametric amplification to CMOS-compatible micro- and nano-structures is an important step towards the realization of magnonic networks. This is motivated not only by the fact that amplifiers are an important tool for the construction of any extended logic network but also by the unique properties of parallel parametric amplification. In particular, the creation of phase-correlated wave pairs allows for rewarding alternative logic operations such as a phase-dependent amplification of the incident waves. Recently, the successful application of parallel parametric amplification to metallic microstructures has been reported which constitutes an important milestone for the application of magnonics in practical devices. It has been demonstrated that parametric amplification provides an excellent tool to generate and to amplify spin waves in these systems in a wide wavevector range. In particular, the amplification greatly benefits from the discreteness of the spin-wave spectra since the size of the microstructures is comparable to the spin-wave wavelength. This opens up new, interesting routes of spin-wave amplification and manipulation. In this review, we will give an overview over the recent developments and achievements in this field.

Parallel aeroelastic computations for wing and wing-body configurations

NASA Technical Reports Server (NTRS)

Byun, Chansup

1994-01-01

The objective of this research is to develop computationally efficient methods for solving fluid-structural interaction problems by directly coupling finite difference Euler/Navier-Stokes equations for fluids and finite element dynamics equations for structures on parallel computers. This capability will significantly impact many aerospace projects of national importance such as Advanced Subsonic Civil Transport (ASCT), where the structural stability margin becomes very critical at the transonic region. This research effort will have direct impact on the High Performance Computing and Communication (HPCC) Program of NASA in the area of parallel computing.

A systematic search method for the identification of tightly packed transmembrane parallel alpha-helices.

PubMed

Akula, Nagaraju; Pattabiraman, Nagarajan

2005-06-01

Membrane proteins play a major role in number of biological processes such as signaling pathways. The determination of the three-dimensional structure of these proteins is increasingly important for our understanding of their structure-function relationships. Due to the difficulty in isolating membrane proteins for X-ray diffraction studies, computational techniques are being developed to generate the 3D structures of TM domains. Here, we present a systematic search method for the identification of energetically favorable and tightly packed transmembrane parallel alpha-helices. The first step in our systematic search method is the generation of 3D models for pairs of parallel helix bundles with all possible orientations followed by an energy-based filter to eliminate structures with severe non-bonded contacts. Then, a RMS-based filter was used to cluster these structures into families. Furthermore, these dimers were energy minimized using molecular mechanics force field. Finally, we identified the tightly packed parallel alpha-helices by using an interface surface area. To validate our search method, we compared our predicted GlycophorinA dimer structures with the reported NMR structures. With our search method, we are able to reproduce NMR structures of GPA with 0.9A RMSD. In addition, by considering the reported mutational data on GxxxG motif interactions, twenty percent of our predicted dimers are within in the 2.0A RMSD. The dimers obtained from our method were used to generate parallel trimeric and tetramer TM structures of GPA and found that the structure of GPA might exist only in a dimer form as reported earlier.

Extension and Validation of a Hybrid Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 2

NASA Technical Reports Server (NTRS)

Fahrenthold, Eric P.; Shivarama, Ravishankar

2004-01-01

The hybrid particle-finite element method of Fahrenthold and Horban, developed for the simulation of hypervelocity impact problems, has been extended to include new formulations of the particle-element kinematics, additional constitutive models, and an improved numerical implementation. The extended formulation has been validated in three dimensional simulations of published impact experiments. The test cases demonstrate good agreement with experiment, good parallel speedup, and numerical convergence of the simulation results.

Extending HPF for advanced data parallel applications

NASA Technical Reports Server (NTRS)

Chapman, Barbara; Mehrotra, Piyush; Zima, Hans

1994-01-01

The stated goal of High Performance Fortran (HPF) was to 'address the problems of writing data parallel programs where the distribution of data affects performance'. After examining the current version of the language we are led to the conclusion that HPF has not fully achieved this goal. While the basic distribution functions offered by the language - regular block, cyclic, and block cyclic distributions - can support regular numerical algorithms, advanced applications such as particle-in-cell codes or unstructured mesh solvers cannot be expressed adequately. We believe that this is a major weakness of HPF, significantly reducing its chances of becoming accepted in the numeric community. The paper discusses the data distribution and alignment issues in detail, points out some flaws in the basic language, and outlines possible future paths of development. Furthermore, we briefly deal with the issue of task parallelism and its integration with the data parallel paradigm of HPF.

Parallel Implicit Runge-Kutta Methods Applied to Coupled Orbit/Attitude Propagation

NASA Astrophysics Data System (ADS)

Hatten, Noble; Russell, Ryan P.

2017-12-01

A variable-step Gauss-Legendre implicit Runge-Kutta (GLIRK) propagator is applied to coupled orbit/attitude propagation. Concepts previously shown to improve efficiency in 3DOF propagation are modified and extended to the 6DOF problem, including the use of variable-fidelity dynamics models. The impact of computing the stage dynamics of a single step in parallel is examined using up to 23 threads and 22 associated GLIRK stages; one thread is reserved for an extra dynamics function evaluation used in the estimation of the local truncation error. Efficiency is found to peak for typical examples when using approximately 8 to 12 stages for both serial and parallel implementations. Accuracy and efficiency compare favorably to explicit Runge-Kutta and linear-multistep solvers for representative scenarios. However, linear-multistep methods are found to be more efficient for some applications, particularly in a serial computing environment, or when parallelism can be applied across multiple trajectories.

Extensions to the Parallel Real-Time Artificial Intelligence System (PRAIS) for fault-tolerant heterogeneous cycle-stealing reasoning

NASA Technical Reports Server (NTRS)

Goldstein, David

1991-01-01

Extensions to an architecture for real-time, distributed (parallel) knowledge-based systems called the Parallel Real-time Artificial Intelligence System (PRAIS) are discussed. PRAIS strives for transparently parallelizing production (rule-based) systems, even under real-time constraints. PRAIS accomplished these goals (presented at the first annual C Language Integrated Production System (CLIPS) conference) by incorporating a dynamic task scheduler, operating system extensions for fact handling, and message-passing among multiple copies of CLIPS executing on a virtual blackboard. This distributed knowledge-based system tool uses the portability of CLIPS and common message-passing protocols to operate over a heterogeneous network of processors. Results using the original PRAIS architecture over a network of Sun 3's, Sun 4's and VAX's are presented. Mechanisms using the producer-consumer model to extend the architecture for fault-tolerance and distributed truth maintenance initiation are also discussed.

East-west asymmetric of scintillation occurrence in Indonesia using GPS and GLONASS observations

NASA Astrophysics Data System (ADS)

Abadi, P.; Otsuka, Y.; Shiokawa, K.; Saito, S.; Husin, A.; Dear, V.; Anggarani, S.

2015-12-01

By using GNSS (Global Navigation Satellite Systems) receiver to collect amplitude scintillation at L1 frequency from GPS and GLONASS, we investigated ionospheric scintillation occurrence at equator anomaly in Indonesia from July 2014 to June 2015. The receiver is installed at Bandung (6.9 deg S, 107.6 deg E; 9.9 deg S mag. latitude), Indonesia. In this study, we grouped our analysis into two groups based on duration of observation, (1) July-December 2014 (monthly F10.7 ranged from 124.7-158.7) which is named autumn equinox and (2) January-June 2015 (monthly F10.7 ranged from 120.1-141.7) which is named spring equinox. Our preliminary results can be summarized as follows; (1) the intensity of scintillations at spring equinox is higher than at autumn equinox although solar activity at autumn equinox is higher than at spring equinox, see Figure 1 and (2) as shown in Figure 2, the directional distribution of scintillation occurrences at spring equinox mostly concentrate in the western sky, so we see east-west asymmetric, but the distribution at autumn equinox doesn't show clearly east-west asymmetric. Previous studies have reported that occurrence rate of the scintillation at spring equinox season is higher than at autumn equinox. Our results suggest that equinoctial asymmetry of scintillation occurrence can be also as an asymmetric of scintillation intensity and east-west asymmetric of scintillation occurrence between spring and autumn equinox. In general, plasma bubble is tilted westward as it vertically develop due to vertical shear in the eastward plasma drift in F region, and consequently, it will be tilted westward as it extends in latitude. Scintillation intensity will be stronger when signal propagation tend to be parallel with structure of the plasma bubble. Figure 2 also imply that the latitudinal extension of plasma bubble is higher at spring equinox than at autumn equinox. More the bubble extends in latitude, more the bubble structure exists in the western sky of the receiver. Thus, at spring equinox, scintillation intensity and occurrence may be stronger and higher in the west because signal propagations from the western sky with respect to the receiver location could be parallel with the structure of plasma bubble. Further discussion for this finding will be discussed in this study.

Martian plate tectonics

NASA Astrophysics Data System (ADS)

Sleep, N. H.

1994-03-01

The northern lowlands of Mars have been produced by plate tectonics. Preexisting old thick highland crust was subducted, while seafloor spreading produced thin lowland crust during late Noachian and Early Hesperian time. In the preferred reconstruction, a breakup margin extended north of Cimmeria Terra between Daedalia Planum and Isidis Planitia where the highland-lowland transition is relatively simple. South dipping subduction occured beneath Arabia Terra and east dipping subduction beneath Tharsis Montes and Tempe Terra. Lineations associated with Gordii Dorsum are attributed to ridge-parallel structures, while Phelegra Montes and Scandia Colles are interpreted as transfer-parallel structures or ridge-fault-fault triple junction tracks. Other than for these few features, there is little topographic roughness in the lowlands. Seafloor spreading, if it occurred, must have been relatively rapid. Quantitative estimates of spreading rate are obtained by considering the physics of seafloor spreading in the lower (approx. 0.4 g) gravity of Mars, the absence of vertical scarps from age differences across fracture zones, and the smooth axial topography. Crustal thickness at a given potential temperature in the mantle source region scales inversely with gravity. Thus, the velocity of the rough-smooth transition for axial topography also scales inversely with gravity. Plate reorganizations where young crust becomes difficult to subduct are another constraint on spreading age. Plate tectonics, if it occurred, dominated the thermal and stress history of the planet. A geochemical implication is that the lower gravity of Mars allows deeper hydrothermal circulation through cracks and hence more hydration of oceanic crust so that more water is easily subducted than on the Earth. Age and structural relationships from photogeology as well as median wavelength gravity anomalies across the now dead breakup and subduction margins are the data most likely to test and modify hypotheses about Mars plate tectonics.

A three-way parallel ICA approach to analyze links among genetics, brain structure and brain function.

PubMed

Vergara, Victor M; Ulloa, Alvaro; Calhoun, Vince D; Boutte, David; Chen, Jiayu; Liu, Jingyu

2014-09-01

Multi-modal data analysis techniques, such as the Parallel Independent Component Analysis (pICA), are essential in neuroscience, medical imaging and genetic studies. The pICA algorithm allows the simultaneous decomposition of up to two data modalities achieving better performance than separate ICA decompositions and enabling the discovery of links between modalities. However, advances in data acquisition techniques facilitate the collection of more than two data modalities from each subject. Examples of commonly measured modalities include genetic information, structural magnetic resonance imaging (MRI) and functional MRI. In order to take full advantage of the available data, this work extends the pICA approach to incorporate three modalities in one comprehensive analysis. Simulations demonstrate the three-way pICA performance in identifying pairwise links between modalities and estimating independent components which more closely resemble the true sources than components found by pICA or separate ICA analyses. In addition, the three-way pICA algorithm is applied to real experimental data obtained from a study that investigate genetic effects on alcohol dependence. Considered data modalities include functional MRI (contrast images during alcohol exposure paradigm), gray matter concentration images from structural MRI and genetic single nucleotide polymorphism (SNP). The three-way pICA approach identified links between a SNP component (pointing to brain function and mental disorder associated genes, including BDNF, GRIN2B and NRG1), a functional component related to increased activation in the precuneus area, and a gray matter component comprising part of the default mode network and the caudate. Although such findings need further verification, the simulation and in-vivo results validate the three-way pICA algorithm presented here as a useful tool in biomedical data fusion applications. Copyright © 2014 Elsevier Inc. All rights reserved.

Physics Structure Analysis of Parallel Waves Concept of Physics Teacher Candidate

NASA Astrophysics Data System (ADS)

Sarwi, S.; Supardi, K. I.; Linuwih, S.

2017-04-01

The aim of this research was to find a parallel structure concept of wave physics and the factors that influence on the formation of parallel conceptions of physics teacher candidates. The method used qualitative research which types of cross-sectional design. These subjects were five of the third semester of basic physics and six of the fifth semester of wave course students. Data collection techniques used think aloud and written tests. Quantitative data were analysed with descriptive technique-percentage. The data analysis technique for belief and be aware of answers uses an explanatory analysis. Results of the research include: 1) the structure of the concept can be displayed through the illustration of a map containing the theoretical core, supplements the theory and phenomena that occur daily; 2) the trend of parallel conception of wave physics have been identified on the stationary waves, resonance of the sound and the propagation of transverse electromagnetic waves; 3) the influence on the parallel conception that reading textbooks less comprehensive and knowledge is partial understanding as forming the structure of the theory.

Extendable pipe crawler

DOEpatents

Hapstack, Mark

1991-01-01

A pipe crawler having a front leg assembly and a back leg assembly connected together by two air cylinders, each leg assembly having four extendable legs and a pair of actuators for sliding the extendable legs radially outward to increase the range of the legs when the pipe crawler enters a section of a pipe having a larger diameter. The crawler crawls by "inchworm"-like motion, the front leg assembly and back leg assembly alternately engaging and disengaging the wall of the pipe to hold the pipe crawler as the air cylinders alternately advance the front leg assembly and bring up the rear leg assembly. The pair of actuators of each leg assembly are parallel, adjacent and opposing acting so that each slides two adjacent extendable legs radially outward.

2. View of Mainline elevated structure, parallel to Washington Street, ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

2. View of Mainline elevated structure, parallel to Washington Street, crossing over the Massachusetts Turnpike and the B&A R.R. tracks - looking North. - Boston Elevated Railway, Elevated Mainline, Washington Street, Boston, Suffolk County, MA

StrAuto: automation and parallelization of STRUCTURE analysis.

PubMed

Chhatre, Vikram E; Emerson, Kevin J

2017-03-24

Population structure inference using the software STRUCTURE has become an integral part of population genetic studies covering a broad spectrum of taxa including humans. The ever-expanding size of genetic data sets poses computational challenges for this analysis. Although at least one tool currently implements parallel computing to reduce computational overload of this analysis, it does not fully automate the use of replicate STRUCTURE analysis runs required for downstream inference of optimal K. There is pressing need for a tool that can deploy population structure analysis on high performance computing clusters. We present an updated version of the popular Python program StrAuto, to streamline population structure analysis using parallel computing. StrAuto implements a pipeline that combines STRUCTURE analysis with the Evanno Δ K analysis and visualization of results using STRUCTURE HARVESTER. Using benchmarking tests, we demonstrate that StrAuto significantly reduces the computational time needed to perform iterative STRUCTURE analysis by distributing runs over two or more processors. StrAuto is the first tool to integrate STRUCTURE analysis with post-processing using a pipeline approach in addition to implementing parallel computation - a set up ideal for deployment on computing clusters. StrAuto is distributed under the GNU GPL (General Public License) and available to download from http://strauto.popgen.org .

An integrated runtime and compile-time approach for parallelizing structured and block structured applications

NASA Technical Reports Server (NTRS)

Agrawal, Gagan; Sussman, Alan; Saltz, Joel

1993-01-01

Scientific and engineering applications often involve structured meshes. These meshes may be nested (for multigrid codes) and/or irregularly coupled (called multiblock or irregularly coupled regular mesh problems). A combined runtime and compile-time approach for parallelizing these applications on distributed memory parallel machines in an efficient and machine-independent fashion was described. A runtime library which can be used to port these applications on distributed memory machines was designed and implemented. The library is currently implemented on several different systems. To further ease the task of application programmers, methods were developed for integrating this runtime library with compilers for HPK-like parallel programming languages. How this runtime library was integrated with the Fortran 90D compiler being developed at Syracuse University is discussed. Experimental results to demonstrate the efficacy of our approach are presented. A multiblock Navier-Stokes solver template and a multigrid code were experimented with. Our experimental results show that our primitives have low runtime communication overheads. Further, the compiler parallelized codes perform within 20 percent of the code parallelized by manually inserting calls to the runtime library.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barrett, Brian; Brightwell, Ronald B.; Grant, Ryan

This report presents a specification for the Portals 4 networ k programming interface. Portals 4 is intended to allow scalable, high-performance network communication betwee n nodes of a parallel computing system. Portals 4 is well suited to massively parallel processing and embedded syste ms. Portals 4 represents an adaption of the data movement layer developed for massively parallel processing platfor ms, such as the 4500-node Intel TeraFLOPS machine. Sandia's Cplant cluster project motivated the development of Version 3.0, which was later extended to Version 3.3 as part of the Cray Red Storm machine and XT line. Version 4 is tarmore » geted to the next generation of machines employing advanced network interface architectures that support enh anced offload capabilities.« less

The Portals 4.0 network programming interface.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barrett, Brian W.; Brightwell, Ronald Brian; Pedretti, Kevin

2012-11-01

This report presents a specification for the Portals 4.0 network programming interface. Portals 4.0 is intended to allow scalable, high-performance network communication between nodes of a parallel computing system. Portals 4.0 is well suited to massively parallel processing and embedded systems. Portals 4.0 represents an adaption of the data movement layer developed for massively parallel processing platforms, such as the 4500-node Intel TeraFLOPS machine. Sandias Cplant cluster project motivated the development of Version 3.0, which was later extended to Version 3.3 as part of the Cray Red Storm machine and XT line. Version 4.0 is targeted to the next generationmore » of machines employing advanced network interface architectures that support enhanced offload capabilities.« less

On extending parallelism to serial simulators

NASA Technical Reports Server (NTRS)

Nicol, David; Heidelberger, Philip

1994-01-01

This paper describes an approach to discrete event simulation modeling that appears to be effective for developing portable and efficient parallel execution of models of large distributed systems and communication networks. In this approach, the modeler develops submodels using an existing sequential simulation modeling tool, using the full expressive power of the tool. A set of modeling language extensions permit automatically synchronized communication between submodels; however, the automation requires that any such communication must take a nonzero amount off simulation time. Within this modeling paradigm, a variety of conservative synchronization protocols can transparently support conservative execution of submodels on potentially different processors. A specific implementation of this approach, U.P.S. (Utilitarian Parallel Simulator), is described, along with performance results on the Intel Paragon.

MHD Code Optimizations and Jets in Dense Gaseous Halos

NASA Astrophysics Data System (ADS)

Gaibler, Volker; Vigelius, Matthias; Krause, Martin; Camenzind, Max

We have further optimized and extended the 3D-MHD-code NIRVANA. The magnetized part runs in parallel, reaching 19 Gflops per SX-6 node, and has a passively advected particle population. In addition, the code is MPI-parallel now - on top of the shared memory parallelization. On a 512^3 grid, we reach 561 Gflops with 32 nodes on the SX-8. Also, we have successfully used FLASH on the Opteron cluster. Scientific results are preliminary so far. We report one computation of highly resolved cocoon turbulence. While we find some similarities to earlier 2D work by us and others, we note a strange reluctancy of cold material to enter the low density cocoon, which has to be investigated further.

Parallel Visualization of Large-Scale Aerodynamics Calculations: A Case Study on the Cray T3E

NASA Technical Reports Server (NTRS)

Ma, Kwan-Liu; Crockett, Thomas W.

1999-01-01

This paper reports the performance of a parallel volume rendering algorithm for visualizing a large-scale, unstructured-grid dataset produced by a three-dimensional aerodynamics simulation. This dataset, containing over 18 million tetrahedra, allows us to extend our performance results to a problem which is more than 30 times larger than the one we examined previously. This high resolution dataset also allows us to see fine, three-dimensional features in the flow field. All our tests were performed on the Silicon Graphics Inc. (SGI)/Cray T3E operated by NASA's Goddard Space Flight Center. Using 511 processors, a rendering rate of almost 9 million tetrahedra/second was achieved with a parallel overhead of 26%.

A Generic Mesh Data Structure with Parallel Applications

ERIC Educational Resources Information Center

Cochran, William Kenneth, Jr.

2009-01-01

High performance, massively-parallel multi-physics simulations are built on efficient mesh data structures. Most data structures are designed from the bottom up, focusing on the implementation of linear algebra routines. In this thesis, we explore a top-down approach to design, evaluating the various needs of many aspects of simulation, not just…

A parallel strategy for predicting the secondary structure of polycistronic microRNAs.

PubMed

Han, Dianwei; Tang, Guiliang; Zhang, Jun

2013-01-01

The biogenesis of a functional microRNA is largely dependent on the secondary structure of the microRNA precursor (pre-miRNA). Recently, it has been shown that microRNAs are present in the genome as the form of polycistronic transcriptional units in plants and animals. It will be important to design efficient computational methods to predict such structures for microRNA discovery and its applications in gene silencing. In this paper, we propose a parallel algorithm based on the master-slave architecture to predict the secondary structure from an input sequence. We conducted some experiments to verify the effectiveness of our parallel algorithm. The experimental results show that our algorithm is able to produce the optimal secondary structure of polycistronic microRNAs.

Probabilistic structural mechanics research for parallel processing computers

NASA Technical Reports Server (NTRS)

Sues, Robert H.; Chen, Heh-Chyun; Twisdale, Lawrence A.; Martin, William R.

1991-01-01

Aerospace structures and spacecraft are a complex assemblage of structural components that are subjected to a variety of complex, cyclic, and transient loading conditions. Significant modeling uncertainties are present in these structures, in addition to the inherent randomness of material properties and loads. To properly account for these uncertainties in evaluating and assessing the reliability of these components and structures, probabilistic structural mechanics (PSM) procedures must be used. Much research has focused on basic theory development and the development of approximate analytic solution methods in random vibrations and structural reliability. Practical application of PSM methods was hampered by their computationally intense nature. Solution of PSM problems requires repeated analyses of structures that are often large, and exhibit nonlinear and/or dynamic response behavior. These methods are all inherently parallel and ideally suited to implementation on parallel processing computers. New hardware architectures and innovative control software and solution methodologies are needed to make solution of large scale PSM problems practical.

Giant magnetoimpedance-based microchannel system for quick and parallel genotyping of human papilloma virus type 16/18

NASA Astrophysics Data System (ADS)

Yang, Hao; Chen, Lei; Lei, Chong; Zhang, Ju; Li, Ding; Zhou, Zhi-Min; Bao, Chen-Chen; Hu, Heng-Yao; Chen, Xiang; Cui, Feng; Zhang, Shuang-Xi; Zhou, Yong; Cui, Da-Xiang

2010-07-01

Quick and parallel genotyping of human papilloma virus (HPV) type 16/18 is carried out by a specially designed giant magnetoimpedance (GMI) based microchannel system. Micropatterned soft magnetic ribbon exhibiting large GMI ratio serves as the biosensor element. HPV genotyping can be determined by the changes in GMI ratio in corresponding detection region after hybridization. The result shows that this system has great potential in future clinical diagnostics and can be easily extended to other biomedical applications based on molecular recognition.

NUCLEAR REACTOR

DOEpatents

Young, G.

1963-01-01

This patent covers a power-producing nuclear reactor in which fuel rods of slightly enriched U are moderated by heavy water and cooled by liquid metal. The fuel rods arranged parallel to one another in a circle are contained in a large outer closed-end conduit that extends into a tank containing the heavy water. Liquid metal is introduced into the large conduit by a small inner conduit that extends within the circle of fuel rods to a point near the lower closed end of the outer conduit. (AEC) Production Reactors

A novel parallel pipeline structure of VP9 decoder

NASA Astrophysics Data System (ADS)

Qin, Huabiao; Chen, Wu; Yi, Sijun; Tan, Yunfei; Yi, Huan

2018-04-01

To improve the efficiency of VP9 decoder, a novel parallel pipeline structure of VP9 decoder is presented in this paper. According to the decoding workflow, VP9 decoder can be divided into sub-modules which include entropy decoding, inverse quantization, inverse transform, intra prediction, inter prediction, deblocking and pixel adaptive compensation. By analyzing the computing time of each module, hotspot modules are located and the causes of low efficiency of VP9 decoder can be found. Then, a novel pipeline decoder structure is designed by using mixed parallel decoding methods of data division and function division. The experimental results show that this structure can greatly improve the decoding efficiency of VP9.

Ellipsis Reconsidered

ERIC Educational Resources Information Center

Kertz, Laura

2010-01-01

I present an analysis of antecedent mismatch effects under ellipsis based on information structure, in which apparent syntactic parallelism effects are explained as a consequence of an information structural constraint requiring topic/comment parallelism for contrastive topics. Experimental findings in support of this hypothesis demonstrate first…

Parallel computing on Unix workstation arrays

NASA Astrophysics Data System (ADS)

Reale, F.; Bocchino, F.; Sciortino, S.

1994-12-01

We have tested arrays of general-purpose Unix workstations used as MIMD systems for massive parallel computations. In particular we have solved numerically a demanding test problem with a 2D hydrodynamic code, generally developed to study astrophysical flows, by exucuting it on arrays either of DECstations 5000/200 on Ethernet LAN, or of DECstations 3000/400, equipped with powerful Alpha processors, on FDDI LAN. The code is appropriate for data-domain decomposition, and we have used a library for parallelization previously developed in our Institute, and easily extended to work on Unix workstation arrays by using the PVM software toolset. We have compared the parallel efficiencies obtained on arrays of several processors to those obtained on a dedicated MIMD parallel system, namely a Meiko Computing Surface (CS-1), equipped with Intel i860 processors. We discuss the feasibility of using non-dedicated parallel systems and conclude that the convenience depends essentially on the size of the computational domain as compared to the relative processor power and network bandwidth. We point out that for future perspectives a parallel development of processor and network technology is important, and that the software still offers great opportunities of improvement, especially in terms of latency times in the message-passing protocols. In conditions of significant gain in terms of speedup, such workstation arrays represent a cost-effective approach to massive parallel computations.

Neoclassical parallel flow calculation in the presence of external parallel momentum sources in Heliotron J

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishioka, K.; Nakamura, Y.; Nishimura, S.

A moment approach to calculate neoclassical transport in non-axisymmetric torus plasmas composed of multiple ion species is extended to include the external parallel momentum sources due to unbalanced tangential neutral beam injections (NBIs). The momentum sources that are included in the parallel momentum balance are calculated from the collision operators of background particles with fast ions. This method is applied for the clarification of the physical mechanism of the neoclassical parallel ion flows and the multi-ion species effect on them in Heliotron J NBI plasmas. It is found that parallel ion flow can be determined by the balance between themore » parallel viscosity and the external momentum source in the region where the external source is much larger than the thermodynamic force driven source in the collisional plasmas. This is because the friction between C{sup 6+} and D{sup +} prevents a large difference between C{sup 6+} and D{sup +} flow velocities in such plasmas. The C{sup 6+} flow velocities, which are measured by the charge exchange recombination spectroscopy system, are numerically evaluated with this method. It is shown that the experimentally measured C{sup 6+} impurity flow velocities do not contradict clearly with the neoclassical estimations, and the dependence of parallel flow velocities on the magnetic field ripples is consistent in both results.« less

The paradigm compiler: Mapping a functional language for the connection machine

NASA Technical Reports Server (NTRS)

Dennis, Jack B.

1989-01-01

The Paradigm Compiler implements a new approach to compiling programs written in high level languages for execution on highly parallel computers. The general approach is to identify the principal data structures constructed by the program and to map these structures onto the processing elements of the target machine. The mapping is chosen to maximize performance as determined through compile time global analysis of the source program. The source language is Sisal, a functional language designed for scientific computations, and the target language is Paris, the published low level interface to the Connection Machine. The data structures considered are multidimensional arrays whose dimensions are known at compile time. Computations that build such arrays usually offer opportunities for highly parallel execution; they are data parallel. The Connection Machine is an attractive target for these computations, and the parallel for construct of the Sisal language is a convenient high level notation for data parallel algorithms. The principles and organization of the Paradigm Compiler are discussed.

Implementation of a parallel protein structure alignment service on cloud.

PubMed

Hung, Che-Lun; Lin, Yaw-Ling

2013-01-01

Protein structure alignment has become an important strategy by which to identify evolutionary relationships between protein sequences. Several alignment tools are currently available for online comparison of protein structures. In this paper, we propose a parallel protein structure alignment service based on the Hadoop distribution framework. This service includes a protein structure alignment algorithm, a refinement algorithm, and a MapReduce programming model. The refinement algorithm refines the result of alignment. To process vast numbers of protein structures in parallel, the alignment and refinement algorithms are implemented using MapReduce. We analyzed and compared the structure alignments produced by different methods using a dataset randomly selected from the PDB database. The experimental results verify that the proposed algorithm refines the resulting alignments more accurately than existing algorithms. Meanwhile, the computational performance of the proposed service is proportional to the number of processors used in our cloud platform.

Parallel computation of three-dimensional aeroelastic fluid-structure interaction

NASA Astrophysics Data System (ADS)

Sadeghi, Mani

This dissertation presents a numerical method for the parallel computation of aeroelasticity (ParCAE). A flow solver is coupled to a structural solver by use of a fluid-structure interface method. The integration of the three-dimensional unsteady Navier-Stokes equations is performed in the time domain, simultaneously to the integration of a modal three-dimensional structural model. The flow solution is accelerated by using a multigrid method and a parallel multiblock approach. Fluid-structure coupling is achieved by subiteration. A grid-deformation algorithm is developed to interpolate the deformation of the structural boundaries onto the flow grid. The code is formulated to allow application to general, three-dimensional, complex configurations with multiple independent structures. Computational results are presented for various configurations, such as turbomachinery blade rows and aircraft wings. Investigations are performed on vortex-induced vibrations, effects of cascade mistuning on flutter, and cases of nonlinear cascade and wing flutter.

Implementation of a Parallel Protein Structure Alignment Service on Cloud

PubMed Central

Hung, Che-Lun; Lin, Yaw-Ling

2013-01-01

Protein structure alignment has become an important strategy by which to identify evolutionary relationships between protein sequences. Several alignment tools are currently available for online comparison of protein structures. In this paper, we propose a parallel protein structure alignment service based on the Hadoop distribution framework. This service includes a protein structure alignment algorithm, a refinement algorithm, and a MapReduce programming model. The refinement algorithm refines the result of alignment. To process vast numbers of protein structures in parallel, the alignment and refinement algorithms are implemented using MapReduce. We analyzed and compared the structure alignments produced by different methods using a dataset randomly selected from the PDB database. The experimental results verify that the proposed algorithm refines the resulting alignments more accurately than existing algorithms. Meanwhile, the computational performance of the proposed service is proportional to the number of processors used in our cloud platform. PMID:23671842

Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.

PubMed

Petrenko, Taras; Kossmann, Simone; Neese, Frank

2011-02-07

In this paper, we present the implementation of efficient approximations to time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation (TDA) for hybrid density functionals. For the calculation of the TDDFT/TDA excitation energies and analytical gradients, we combine the resolution of identity (RI-J) algorithm for the computation of the Coulomb terms and the recently introduced "chain of spheres exchange" (COSX) algorithm for the calculation of the exchange terms. It is shown that for extended basis sets, the RIJCOSX approximation leads to speedups of up to 2 orders of magnitude compared to traditional methods, as demonstrated for hydrocarbon chains. The accuracy of the adiabatic transition energies, excited state structures, and vibrational frequencies is assessed on a set of 27 excited states for 25 molecules with the configuration interaction singles and hybrid TDDFT/TDA methods using various basis sets. Compared to the canonical values, the typical error in transition energies is of the order of 0.01 eV. Similar to the ground-state results, excited state equilibrium geometries differ by less than 0.3 pm in the bond distances and 0.5° in the bond angles from the canonical values. The typical error in the calculated excited state normal coordinate displacements is of the order of 0.01, and relative error in the calculated excited state vibrational frequencies is less than 1%. The errors introduced by the RIJCOSX approximation are, thus, insignificant compared to the errors related to the approximate nature of the TDDFT methods and basis set truncation. For TDDFT/TDA energy and gradient calculations on Ag-TB2-helicate (156 atoms, 2732 basis functions), it is demonstrated that the COSX algorithm parallelizes almost perfectly (speedup ~26-29 for 30 processors). The exchange-correlation terms also parallelize well (speedup ~27-29 for 30 processors). The solution of the Z-vector equations shows a speedup of ~24 on 30 processors. The parallelization efficiency for the Coulomb terms can be somewhat smaller (speedup ~15-25 for 30 processors), but their contribution to the total calculation time is small. Thus, the parallel program completes a Becke3-Lee-Yang-Parr energy and gradient calculation on the Ag-TB2-helicate in less than 4 h on 30 processors. We also present the necessary extension of the Lagrangian formalism, which enables the calculation of the TDDFT excited state properties in the frozen-core approximation. The algorithms described in this work are implemented into the ORCA electronic structure system.

New Hybridized Surface Wave Approach for Geotechnical Modeling of Shear Wave Velocity at Strong Motion Recording Stations

NASA Astrophysics Data System (ADS)

Kayen, R.; Carkin, B.; Minasian, D.

2006-12-01

Strong motion recording (SMR) networks often have little or no shear wave velocity measurements at stations where characterization of site amplification and site period effects is needed. Using the active Spectral Analysis of Surface Waves (SASW) method, and passive H/V microtremor method we have investigated nearly two hundred SMR sites in California, Alaska, Japan, Australia, China and Taiwan. We are conducting these studies, in part, to develop a new hybridized method of site characterization that utilizes a parallel array of harmonic-wave sources for active-source SASW, and a single long period seismometer for passive-source microtremor measurement. Surface wave methods excel in their ability to non-invasively and rapidly characterize the variation of ground stiffness properties with depth below the surface. These methods are lightweight, inexpensive to deploy, and time-efficient. They have been shown to produce accurate and deep soil stiffness profiles. By placing and wiring shakers in a large parallel circuit, either side-by-side on the ground or in a trailer-mounted array, a strong in-phase harmonic wave can be produced. The effect of arraying many sources in parallel is to increase the amplitude of waves received at far-away spaced seismometers at low frequencies so as to extend the longest wavelengths of the captured dispersion curve. The USGS system for profiling uses this concept by arraying between two and eight electro-mechanical harmonic-wave shakers. With large parallel arrays of vibrators, a dynamic force in excess of 1000 lb can be produced to vibrate the ground and produce surface waves. We adjust the harmonic wave through a swept-sine procedure to profile surface wave dispersion down to a frequency of 1 Hz and out to surface wave-wavelengths of 200-1000 meters, depending on the site stiffness. The parallel-array SASW procedure is augmented using H/V microtremor data collected with the active source turned off. Passive array microtremor data reveal the natural and resonance characteristics of the ground by capturing persistent natural vibrations. These microtremors are the result of the interaction of surface waves arriving from distant sources and the stiffness structure of the site under investigation. As such, these resonance effects are effective in constraining the layer thicknesses of the SASW shear wave velocity structure and aid in determining the depth of the deepest layer. Together, the hybridized SASW and H/V procedure provides a complete data set for modeling the geotechnical aspects of ground amplification of earthquake motions. Data from these investigations are available at http://walrus.wr.usgs.gov/geotech.

System and method for representing and manipulating three-dimensional objects on massively parallel architectures

DOEpatents

Karasick, Michael S.; Strip, David R.

1996-01-01

A parallel computing system is described that comprises a plurality of uniquely labeled, parallel processors, each processor capable of modelling a three-dimensional object that includes a plurality of vertices, faces and edges. The system comprises a front-end processor for issuing a modelling command to the parallel processors, relating to a three-dimensional object. Each parallel processor, in response to the command and through the use of its own unique label, creates a directed-edge (d-edge) data structure that uniquely relates an edge of the three-dimensional object to one face of the object. Each d-edge data structure at least includes vertex descriptions of the edge and a description of the one face. As a result, each processor, in response to the modelling command, operates upon a small component of the model and generates results, in parallel with all other processors, without the need for processor-to-processor intercommunication.

Topology preserve gray image skeletonization algorithm

NASA Astrophysics Data System (ADS)

Qian, Kai; Zhu, Weibin; Bhattacharya, Prabir

1993-10-01

A new algorithm which can skeletonize both black-white and gray pictures is presented. This algorithm is based on distance transformation and can preserve the topology of the original picture. It can be extended to 3-D skeletonization and can be implemented by parallel processing.

Space ultra-vacuum facility and method of operation

NASA Technical Reports Server (NTRS)

Naumann, Robert J. (Inventor)

1986-01-01

A wake shield facility providing an ultrahigh vacuum level for space processing is described. The facility is in the shape of a truncated, hollow hemispherical section, one side of the shield convex and the other concave. The shield surface is preferably made of material that has low out-gassing characteristics such as stainless steel. A material sample supporting fixture in the form of a carousel is disposed on the convex side of the shield at its apex. Movable arms, also on the convex side, are connected by the shield in proximity to the carousel, the arms supporting processing fixtures, and providing for movement of the fixtures to predetermined locations required for producing interations with material samples. For MBE processes a vapor jet projects a stream of vaporized material onto a sample surface. The fixtures are oriented to face the surface of the sample being processed when in their extended position, and when not in use they are retractable to a storage position. The concave side of the shield has a support structure including metal struts connected to the shield, extending radially inward. The struts are joined to an end plate disposed parallel to the outer edge of the shield. This system eliminates outgassing contamination.

The role of bed-parallel slip in the development of complex normal fault zones

NASA Astrophysics Data System (ADS)

Delogkos, Efstratios; Childs, Conrad; Manzocchi, Tom; Walsh, John J.; Pavlides, Spyros

2017-04-01

Normal faults exposed in Kardia lignite mine, Ptolemais Basin, NW Greece formed at the same time as bed-parallel slip-surfaces, so that while the normal faults grew they were intermittently offset by bed-parallel slip. Following offset by a bed-parallel slip-surface, further fault growth is accommodated by reactivation on one or both of the offset fault segments. Where one fault is reactivated the site of bed-parallel slip is a bypassed asperity. Where both faults are reactivated, they propagate past each other to form a volume between overlapping fault segments that displays many of the characteristics of relay zones, including elevated strains and transfer of displacement between segments. Unlike conventional relay zones, however, these structures contain either a repeated or a missing section of stratigraphy which has a thickness equal to the throw of the fault at the time of the bed-parallel slip event, and the displacement profiles along the relay-bounding fault segments have discrete steps at their intersections with bed-parallel slip-surfaces. With further increase in displacement, the overlapping fault segments connect to form a fault-bound lens. Conventional relay zones form during initial fault propagation, but with coeval bed-parallel slip, relay-like structures can form later in the growth of a fault. Geometrical restoration of cross-sections through selected faults shows that repeated bed-parallel slip events during fault growth can lead to complex internal fault zone structure that masks its origin. Bed-parallel slip, in this case, is attributed to flexural-slip arising from hanging-wall rollover associated with a basin-bounding fault outside the study area.

A transient FETI methodology for large-scale parallel implicit computations in structural mechanics

NASA Technical Reports Server (NTRS)

Farhat, Charbel; Crivelli, Luis; Roux, Francois-Xavier

1992-01-01

Explicit codes are often used to simulate the nonlinear dynamics of large-scale structural systems, even for low frequency response, because the storage and CPU requirements entailed by the repeated factorizations traditionally found in implicit codes rapidly overwhelm the available computing resources. With the advent of parallel processing, this trend is accelerating because explicit schemes are also easier to parallelize than implicit ones. However, the time step restriction imposed by the Courant stability condition on all explicit schemes cannot yet -- and perhaps will never -- be offset by the speed of parallel hardware. Therefore, it is essential to develop efficient and robust alternatives to direct methods that are also amenable to massively parallel processing because implicit codes using unconditionally stable time-integration algorithms are computationally more efficient when simulating low-frequency dynamics. Here we present a domain decomposition method for implicit schemes that requires significantly less storage than factorization algorithms, that is several times faster than other popular direct and iterative methods, that can be easily implemented on both shared and local memory parallel processors, and that is both computationally and communication-wise efficient. The proposed transient domain decomposition method is an extension of the method of Finite Element Tearing and Interconnecting (FETI) developed by Farhat and Roux for the solution of static problems. Serial and parallel performance results on the CRAY Y-MP/8 and the iPSC-860/128 systems are reported and analyzed for realistic structural dynamics problems. These results establish the superiority of the FETI method over both the serial/parallel conjugate gradient algorithm with diagonal scaling and the serial/parallel direct method, and contrast the computational power of the iPSC-860/128 parallel processor with that of the CRAY Y-MP/8 system.

Extendable pipe crawler

DOEpatents

Hapstack, M.

1991-05-28

A pipe crawler is described having a front leg assembly and a back leg assembly connected together by two air cylinders, each leg assembly having four extendable legs and a pair of actuators for sliding the extendable legs radially outward to increase the range of the legs when the pipe crawler enters a section of a pipe having a larger diameter. The crawler crawls by inchworm'-like motion, the front leg assembly and back leg assembly alternately engaging and disengaging the wall of the pipe to hold the pipe crawler as the air cylinders alternately advance the front leg assembly and bring up the rear leg assembly. The pair of actuators of each leg assembly are parallel, adjacent and opposing acting so that each slides two adjacent extendable legs radially outward. 5 figures.

Extendable pipe crawler

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hapstack, M.

1991-05-28

A pipe crawler is described having a front leg assembly and a back leg assembly connected together by two air cylinders, each leg assembly having four extendable legs and a pair of actuators for sliding the extendable legs radially outward to increase the range of the legs when the pipe crawler enters a section of a pipe having a larger diameter. The crawler crawls by inchworm'-like motion, the front leg assembly and back leg assembly alternately engaging and disengaging the wall of the pipe to hold the pipe crawler as the air cylinders alternately advance the front leg assembly andmore » bring up the rear leg assembly. The pair of actuators of each leg assembly are parallel, adjacent and opposing acting so that each slides two adjacent extendable legs radially outward. 5 figures.« less

Extendable pipe crawler

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hapstack, M.

1990-05-01

A pipe crawler having a front leg assembly and a back leg assembly connected together by two air cylinders, each leg assembly having four extendable legs and a pair of actuators for sliding the extendable legs radically outward to increase the range of the legs when the pipe crawler enters a section of pipe having a larger diameter. The crawler crawls by inchworm''-like motion, the front leg assembly and back leg assembly alternately engaging and disengaging the wall of the pipe to hold the pipe crawler as the air cylinders alternately advance the front leg assembly and bring up themore » rear leg assembly. The pair of actuators of each leg assembly are parallel, adjacent and opposing acting so that each slides two adjacent extendable legs radially outward. 5 figs.« less

Mechanical design of deformation compensated flexural pivots structured for linear nanopositioning stages

DOEpatents

Shu, Deming; Kearney, Steven P.; Preissner, Curt A.

2015-02-17

A method and deformation compensated flexural pivots structured for precision linear nanopositioning stages are provided. A deformation-compensated flexural linear guiding mechanism includes a basic parallel mechanism including a U-shaped member and a pair of parallel bars linked to respective pairs of I-link bars and each of the I-bars coupled by a respective pair of flexural pivots. The basic parallel mechanism includes substantially evenly distributed flexural pivots minimizing center shift dynamic errors.

Domino syntheses of bioactive tetronic and tetramic acids.

PubMed

Schobert, Rainer

2007-01-01

Natural products containing tetronic acid or tetramic acid moieties continue to attract the interest of chemists, biologists, and physicians due to their challenging structures and to the wide range of biological activities they display. This review portrays the structural varieties of tetronic and tetramic acids and the spectrum of possible therapeutically relevant effects in man for exemplary derivatives. Their biosynthetic origin from alpha-amino and alpha-hydroxy acids is briefly discussed as is the relationship between their structures and their modes of interaction with biochemical effectors such as metal cations or enzymes. A short overview of laboratory syntheses of the heterocyclic core structures of tetramic and tetronic acids is provided with an emphasis on those emulating the biosynthesis. A synthesis from the alpha-amino or alpha-hydroxy esters and the cumulated phosphorus ylide Ph(3)PCCO based upon a domino addition-intra-Wittig alkenation sequence is presented with applications to the preparation of the antibiotics reutericyclin and tenuazonic acid, the cytotoxic melophlin B, and the enzyme inhibitor RK-682. Procedural advantages of immobilizing either starting component by attaching it to a resin and its exploitation in the parallel synthesis of libraries of potential drug candidates are described. The basic domino reaction can even be extended by further C-C bond forming steps when starting from suitable alpha-hydroxy or alpha-amino allyl esters. Depending on the chosen reaction conditions, bioactive intermediates of formally three to seven step long cascades can be obtained. Among them, herbicidal 3-alkyltetronic acids and lactone endoperoxides with antiplasmodial activity exceeding that of the natural antimalarial lead artemisinin. Hence, this domino reaction gives access to diversely functionalized derivatives of tetronic and tetramic acids. As it can also be ported to solid phase, it is ideally suited for parallel and combinatorial processing. Future developments might include running such domino sequences in continuous mode in arrays of "labs on microchips".

Domino syntheses of bioactive tetronic and tetramic acids

NASA Astrophysics Data System (ADS)

Schobert, Rainer

2007-01-01

Natural products containing tetronic acid or tetramic acid moieties continue to attract the interest of chemists, biologists, and physicians due to their challenging structures and to the wide range of biological activities they display. This review portrays the structural varieties of tetronic and tetramic acids and the spectrum of possible therapeutically relevant effects in man for exemplary derivatives. Their biosynthetic origin from α-amino and α-hydroxy acids is briefly discussed as is the relationship between their structures and their modes of interaction with biochemical effectors such as metal cations or enzymes. A short overview of laboratory syntheses of the heterocyclic core structures of tetramic and tetronic acids is provided with an emphasis on those emulating the biosynthesis. A synthesis from the α-amino or α-hydroxy esters and the cumulated phosphorus ylide Ph3PCCO based upon a domino addition-intra-Wittig alkenation sequence is presented with applications to the preparation of the antibiotics reutericyclin and tenuazonic acid, the cytotoxic melophlin B, and the enzyme inhibitor RK-682. Procedural advantages of immobilizing either starting component by attaching it to a resin and its exploitation in the parallel synthesis of libraries of potential drug candidates are described. The basic domino reaction can even be extended by further C-C bond forming steps when starting from suitable α-hydroxy or α-amino allyl esters. Depending on the chosen reaction conditions, bioactive intermediates of formally three to seven step long cascades can be obtained. Among them, herbicidal 3-alkyltetronic acids and lactone endoperoxides with antiplasmodial activity exceeding that of the natural antimalarial lead artemisinin. Hence, this domino reaction gives access to diversely functionalized derivatives of tetronic and tetramic acids. As it can also be ported to solid phase, it is ideally suited for parallel and combinatorial processing. Future developments might include running such domino sequences in continuous mode in arrays of “labs on microchips”.

Generic accelerated sequence alignment in SeqAn using vectorization and multi-threading.

PubMed

Rahn, René; Budach, Stefan; Costanza, Pascal; Ehrhardt, Marcel; Hancox, Jonny; Reinert, Knut

2018-05-03

Pairwise sequence alignment is undoubtedly a central tool in many bioinformatics analyses. In this paper, we present a generically accelerated module for pairwise sequence alignments applicable for a broad range of applications. In our module, we unified the standard dynamic programming kernel used for pairwise sequence alignments and extended it with a generalized inter-sequence vectorization layout, such that many alignments can be computed simultaneously by exploiting SIMD (Single Instruction Multiple Data) instructions of modern processors. We then extended the module by adding two layers of thread-level parallelization, where we a) distribute many independent alignments on multiple threads and b) inherently parallelize a single alignment computation using a work stealing approach producing a dynamic wavefront progressing along the minor diagonal. We evaluated our alignment vectorization and parallelization on different processors, including the newest Intel® Xeon® (Skylake) and Intel® Xeon Phi™ (KNL) processors, and use cases. The instruction set AVX512-BW (Byte and Word), available on Skylake processors, can genuinely improve the performance of vectorized alignments. We could run single alignments 1600 times faster on the Xeon Phi™ and 1400 times faster on the Xeon® than executing them with our previous sequential alignment module. The module is programmed in C++ using the SeqAn (Reinert et al., 2017) library and distributed with version 2.4. under the BSD license. We support SSE4, AVX2, AVX512 instructions and included UME::SIMD, a SIMD-instruction wrapper library, to extend our module for further instruction sets. We thoroughly test all alignment components with all major C++ compilers on various platforms. rene.rahn@fu-berlin.de.

ATDM LANL FleCSI: Topology and Execution Framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bergen, Benjamin Karl

FleCSI is a compile-time configurable C++ framework designed to support multi-physics application development. As such, FleCSI attempts to provide a very general set of infrastructure design patterns that can be specialized and extended to suit the needs of a broad variety of solver and data requirements. This means that FleCSI is potentially useful to many different ECP projects. Current support includes multidimensional mesh topology, mesh geometry, and mesh adjacency information, n-dimensional hashed-tree data structures, graph partitioning interfaces, and dependency closures (to identify data dependencies between distributed-memory address spaces). FleCSI introduces a functional programming model with control, execution, and data abstractionsmore » that are consistent with state-of-the-art task-based runtimes such as Legion and Charm++. The model also provides support for fine-grained, data-parallel execution with backend support for runtimes such as OpenMP and C++17. The FleCSI abstraction layer provides the developer with insulation from the underlying runtimes, while allowing support for multiple runtime systems, including conventional models like asynchronous MPI. The intent is to give developers a concrete set of user-friendly programming tools that can be used now, while allowing flexibility in choosing runtime implementations and optimizations that can be applied to architectures and runtimes that arise in the future. This project is essential to the ECP Ristra Next-Generation Code project, part of ASC ATDM, because it provides a hierarchically parallel programming model that is consistent with the design of modern system architectures, but which allows for the straightforward expression of algorithmic parallelism in a portably performant manner.« less

Mapper: high throughput maskless lithography

NASA Astrophysics Data System (ADS)

Kuiper, V.; Kampherbeek, B. J.; Wieland, M. J.; de Boer, G.; ten Berge, G. F.; Boers, J.; Jager, R.; van de Peut, T.; Peijster, J. J. M.; Slot, E.; Steenbrink, S. W. H. K.; Teepen, T. F.; van Veen, A. H. V.

2009-01-01

Maskless electron beam lithography, or electron beam direct write, has been around for a long time in the semiconductor industry and was pioneered from the mid-1960s onwards. This technique has been used for mask writing applications as well as device engineering and in some cases chip manufacturing. However because of its relatively low throughput compared to optical lithography, electron beam lithography has never been the mainstream lithography technology. To extend optical lithography double patterning, as a bridging technology, and EUV lithography are currently explored. Irrespective of the technical viability of both approaches, one thing seems clear. They will be expensive [1]. MAPPER Lithography is developing a maskless lithography technology based on massively-parallel electron-beam writing with high speed optical data transport for switching the electron beams. In this way optical columns can be made with a throughput of 10-20 wafers per hour. By clustering several of these columns together high throughputs can be realized in a small footprint. This enables a highly cost-competitive alternative to double patterning and EUV alternatives. In 2007 MAPPER obtained its Proof of Lithography milestone by exposing in its Demonstrator 45 nm half pitch structures with 110 electron beams in parallel, where all the beams where individually switched on and off [2]. In 2008 MAPPER has taken a next step in its development by building several tools. A new platform has been designed and built which contains a 300 mm wafer stage, a wafer handler and an electron beam column with 110 parallel electron beams. This manuscript describes the first patterning results with this 300 mm platform.

Comparison of the crystal structures of methyl 4-bromo-2-(meth-oxy-meth-oxy)benzoate and 4-bromo-3-(meth-oxy-meth-oxy)benzoic acid.

PubMed

Suchetan, P A; Suneetha, V; Naveen, S; Lokanath, N K; Krishna Murthy, P

2016-04-01

The title compounds, C10H11BrO4, (I), and C9H9BrO4, (II), are derivatives of bromo-hy-droxy-benzoic acids. Compound (II) crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In both (I) and (II), the O-CH2-O-CH3 side chain is not in its fully extended conformation; the O-C-O-C torsion angle is 67.3 (3) ° in (I), and -65.8 (3) and -74.1 (3)° in mol-ecules A and B, respectively, in compound (II). In the crystal of (I), mol-ecules are linked by C-H⋯O hydrogen bonds, forming C(5) chains along [010]. The chains are linked by short Br⋯O contacts [3.047 (2) Å], forming sheets parallel to the bc plane. The sheets are linked via C-H⋯π inter-actions, forming a three-dimensional architecture. In the crystal of (II), mol-ecules A and B are linked to form R 2 (2)(8) dimers via two strong O-H⋯O hydrogen bonds. These dimers are linked into ⋯A-B⋯A-B⋯A-B⋯ [C 2 (2)(15)] chains along [011] by C-H⋯O hydrogen bonds. The chains are linked by slipped parallel π-π inter-actions [inter-centroid distances = 3.6787 (18) and 3.8431 (17) Å], leading to the formation of slabs parallel to the bc plane.

Mesh-free data transfer algorithms for partitioned multiphysics problems: Conservation, accuracy, and parallelism

DOE PAGES

Slattery, Stuart R.

2015-12-02

In this study we analyze and extend mesh-free algorithms for three-dimensional data transfer problems in partitioned multiphysics simulations. We first provide a direct comparison between a mesh-based weighted residual method using the common-refinement scheme and two mesh-free algorithms leveraging compactly supported radial basis functions: one using a spline interpolation and one using a moving least square reconstruction. Through the comparison we assess both the conservation and accuracy of the data transfer obtained from each of the methods. We do so for a varying set of geometries with and without curvature and sharp features and for functions with and without smoothnessmore » and with varying gradients. Our results show that the mesh-based and mesh-free algorithms are complementary with cases where each was demonstrated to perform better than the other. We then focus on the mesh-free methods by developing a set of algorithms to parallelize them based on sparse linear algebra techniques. This includes a discussion of fast parallel radius searching in point clouds and restructuring the interpolation algorithms to leverage data structures and linear algebra services designed for large distributed computing environments. The scalability of our new algorithms is demonstrated on a leadership class computing facility using a set of basic scaling studies. Finally, these scaling studies show that for problems with reasonable load balance, our new algorithms for both spline interpolation and moving least square reconstruction demonstrate both strong and weak scalability using more than 100,000 MPI processes with billions of degrees of freedom in the data transfer operation.« less

Parallel-multiplexed excitation light-sheet microscopy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Xu, Dongli; Zhou, Weibin; Peng, Leilei

2017-02-01

Laser scanning light-sheet imaging allows fast 3D image of live samples with minimal bleach and photo-toxicity. Existing light-sheet techniques have very limited capability in multi-label imaging. Hyper-spectral imaging is needed to unmix commonly used fluorescent proteins with large spectral overlaps. However, the challenge is how to perform hyper-spectral imaging without sacrificing the image speed, so that dynamic and complex events can be captured live. We report wavelength-encoded structured illumination light sheet imaging (λ-SIM light-sheet), a novel light-sheet technique that is capable of parallel multiplexing in multiple excitation-emission spectral channels. λ-SIM light-sheet captures images of all possible excitation-emission channels in true parallel. It does not require compromising the imaging speed and is capable of distinguish labels by both excitation and emission spectral properties, which facilitates unmixing fluorescent labels with overlapping spectral peaks and will allow more labels being used together. We build a hyper-spectral light-sheet microscope that combined λ-SIM with an extended field of view through Bessel beam illumination. The system has a 250-micron-wide field of view and confocal level resolution. The microscope, equipped with multiple laser lines and an unlimited number of spectral channels, can potentially image up to 6 commonly used fluorescent proteins from blue to red. Results from in vivo imaging of live zebrafish embryos expressing various genetic markers and sensors will be shown. Hyper-spectral images from λ-SIM light-sheet will allow multiplexed and dynamic functional imaging in live tissue and animals.

A communication library for the parallelization of air quality models on structured grids

NASA Astrophysics Data System (ADS)

Miehe, Philipp; Sandu, Adrian; Carmichael, Gregory R.; Tang, Youhua; Dăescu, Dacian

PAQMSG is an MPI-based, Fortran 90 communication library for the parallelization of air quality models (AQMs) on structured grids. It consists of distribution, gathering and repartitioning routines for different domain decompositions implementing a master-worker strategy. The library is architecture and application independent and includes optimization strategies for different architectures. This paper presents the library from a user perspective. Results are shown from the parallelization of STEM-III on Beowulf clusters. The PAQMSG library is available on the web. The communication routines are easy to use, and should allow for an immediate parallelization of existing AQMs. PAQMSG can also be used for constructing new models.

The attachment of collagenous ligament to stereom in primary spines of the sea-urchin, Eucidaris tribuloides.

PubMed

Smith, D S; Del Castillo, J; Morales, M; Luke, B

1990-01-01

The similar proximal and distal attachments to the stereom of primary spine ligament in the echinoid Eucidaris tribuloides are described, from thin sections and SEM studies on frozen and fractured spine articulations and ligaments from decalcified material. The orthogonal structure of the general stereom is modified on the attachment zones where bundles of collagen cylinders enter approximately hexagonally arranged channels. Straps of collagen extend in parallel series between adjacent bundles via regularly placed ports and collagen loops rather than non-striated 'tendons' pass over skeletal trabeculae. The regular pattern of collagen straps is most evident on the proximal and distal attachment zones. Mechanical features of the non-adhesive mode of attachment are considered, together with similarities and differences between insertion of muscle cells and mutable collagenous tissue (ligament) in echinoderms.

Simulations of 4D edge transport and dynamics using the TEMPEST gyro-kinetic code

NASA Astrophysics Data System (ADS)

Rognlien, T. D.; Cohen, B. I.; Cohen, R. H.; Dorr, M. R.; Hittinger, J. A. F.; Kerbel, G. D.; Nevins, W. M.; Xiong, Z.; Xu, X. Q.

2006-10-01

Simulation results are presented for tokamak edge plasmas with a focus on the 4D (2r,2v) option of the TEMPEST continuum gyro-kinetic code. A detailed description of a variety of kinetic simulations is reported, including neoclassical radial transport from Coulomb collisions, electric field generation, dynamic response to perturbations by geodesic acoustic modes, and parallel transport on open magnetic-field lines. Comparison is made between the characteristics of the plasma solutions on closed and open magnetic-field line regions separated by a magnetic separatrix, and simple physical models are used to qualitatively explain the differences observed in mean flow and electric-field generation. The status of extending the simulations to 5D turbulence will be summarized. The code structure used in this ongoing project is also briefly described, together with future plans.

Mechanically expandable annular seal

DOEpatents

Gilmore, R.F.

1983-07-19

A mechanically expandable annular reusable seal assembly to form an annular hermetic barrier between two stationary, parallel, and planar containment surfaces is described. A rotatable ring, attached to the first surface, has ring wedges resembling the saw-tooth array of a hole saw. Matching seal wedges are slidably attached to the ring wedges and have their motion restricted to be perpendicular to the second surface. Each seal wedge has a face parallel to the second surface. An annular elastomer seal has a central annular region attached to the seal wedges' parallel faces and has its inner and outer circumferences attached to the first surface. A rotation of the ring extends the elastomer seal's central region perpendicularly towards the second surface to create the fluid tight barrier. A counter rotation removes the barrier. 6 figs.

The effect of anisotropic heat transport on magnetic islands in 3-D configurations

NASA Astrophysics Data System (ADS)

Schlutt, M. G.; Hegna, C. C.

2012-08-01

An analytic theory of nonlinear pressure-induced magnetic island formation using a boundary layer analysis is presented. This theory extends previous work by including the effects of finite parallel heat transport and is applicable to general three dimensional magnetic configurations. In this work, particular attention is paid to the role of finite parallel heat conduction in the context of pressure-induced island physics. It is found that localized currents that require self-consistent deformation of the pressure profile, such as resistive interchange and bootstrap currents, are attenuated by finite parallel heat conduction when the magnetic islands are sufficiently small. However, these anisotropic effects do not change saturated island widths caused by Pfirsch-Schlüter current effects. Implications for finite pressure-induced island healing are discussed.

The portals 4.0.1 network programming interface.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barrett, Brian W.; Brightwell, Ronald Brian; Pedretti, Kevin

2013-04-01

This report presents a specification for the Portals 4.0 network programming interface. Portals 4.0 is intended to allow scalable, high-performance network communication between nodes of a parallel computing system. Portals 4.0 is well suited to massively parallel processing and embedded systems. Portals 4.0 represents an adaption of the data movement layer developed for massively parallel processing platforms, such as the 4500-node Intel TeraFLOPS machine. Sandias Cplant cluster project motivated the development of Version 3.0, which was later extended to Version 3.3 as part of the Cray Red Storm machine and XT line. Version 4.0 is targeted to the next generationmore » of machines employing advanced network interface architectures that support enhanced offload capabilities. 3« less

Multitasking the three-dimensional transport code TORT on CRAY platforms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azmy, Y.Y.; Barnett, D.A.; Burre, C.A.

1996-04-01

The multitasking options in the three-dimensional neutral particle transport code TORT originally implemented for Cray`s CTSS operating system are revived and extended to run on Cray Y/MP and C90 computers using the UNICOS operating system. These include two coarse-grained domain decompositions; across octants, and across directions within an octant, termed Octant Parallel (OP), and Direction Parallel (DP), respectively. Parallel performance of the DP is significantly enhanced by increasing the task grain size and reducing load imbalance via dynamic scheduling of the discrete angles among the participating tasks. Substantial Wall Clock speedup factors, approaching 4.5 using 8 tasks, have been measuredmore » in a time-sharing environment, and generally depend on the test problem specifications, number of tasks, and machine loading during execution.« less

Evaluation of the power consumption of a high-speed parallel robot

NASA Astrophysics Data System (ADS)

Han, Gang; Xie, Fugui; Liu, Xin-Jun

2018-06-01

An inverse dynamic model of a high-speed parallel robot is established based on the virtual work principle. With this dynamic model, a new evaluation method is proposed to measure the power consumption of the robot during pick-and-place tasks. The power vector is extended in this method and used to represent the collinear velocity and acceleration of the moving platform. Afterward, several dynamic performance indices, which are homogenous and possess obvious physical meanings, are proposed. These indices can evaluate the power input and output transmissibility of the robot in a workspace. The distributions of the power input and output transmissibility of the high-speed parallel robot are derived with these indices and clearly illustrated in atlases. Furtherly, a low-power-consumption workspace is selected for the robot.

Direct Observation of Parallel Folding Pathways Revealed Using a Symmetric Repeat Protein System

PubMed Central

Aksel, Tural; Barrick, Doug

2014-01-01

Although progress has been made to determine the native fold of a polypeptide from its primary structure, the diversity of pathways that connect the unfolded and folded states has not been adequately explored. Theoretical and computational studies predict that proteins fold through parallel pathways on funneled energy landscapes, although experimental detection of pathway diversity has been challenging. Here, we exploit the high translational symmetry and the direct length variation afforded by linear repeat proteins to directly detect folding through parallel pathways. By comparing folding rates of consensus ankyrin repeat proteins (CARPs), we find a clear increase in folding rates with increasing size and repeat number, although the size of the transition states (estimated from denaturant sensitivity) remains unchanged. The increase in folding rate with chain length, as opposed to a decrease expected from typical models for globular proteins, is a clear demonstration of parallel pathways. This conclusion is not dependent on extensive curve-fitting or structural perturbation of protein structure. By globally fitting a simple parallel-Ising pathway model, we have directly measured nucleation and propagation rates in protein folding, and have quantified the fluxes along each path, providing a detailed energy landscape for folding. This finding of parallel pathways differs from results from kinetic studies of repeat-proteins composed of sequence-variable repeats, where modest repeat-to-repeat energy variation coalesces folding into a single, dominant channel. Thus, for globular proteins, which have much higher variation in local structure and topology, parallel pathways are expected to be the exception rather than the rule. PMID:24988356

Extended-Range Ultrarefractive 1D Photonic Crystal Prisms

NASA Technical Reports Server (NTRS)

Ting, David Z.

2007-01-01

A proposal has been made to exploit the special wavelength-dispersive characteristics of devices of the type described in One-Dimensional Photonic Crystal Superprisms (NPO-30232) NASA Tech Briefs, Vol. 29, No. 4 (April 2005), page 10a. A photonic crystal is an optical component that has a periodic structure comprising two dielectric materials with high dielectric contrast (e.g., a semiconductor and air), with geometrical feature sizes comparable to or smaller than light wavelengths of interest. Experimental superprisms have been realized as photonic crystals having three-dimensional (3D) structures comprising regions of amorphous Si alternating with regions of SiO2, fabricated in a complex process that included sputtering. A photonic crystal of the type to be exploited according to the present proposal is said to be one-dimensional (1D) because its contrasting dielectric materials would be stacked in parallel planar layers; in other words, there would be spatial periodicity in one dimension only. The processes of designing and fabricating 1D photonic crystal superprisms would be simpler and, hence, would cost less than do those for 3D photonic crystal superprisms. As in 3D structures, 1D photonic crystals may be used in applications such as wavelength-division multiplexing. In the extended-range configuration, it is also suitable for spectrometry applications. As an engineered structure or artificially engineered material, a photonic crystal can exhibit optical properties not commonly found in natural substances. Prior research had revealed several classes of photonic crystal structures for which the propagation of electromagnetic radiation is forbidden in certain frequency ranges, denoted photonic bandgaps. It had also been found that in narrow frequency bands just outside the photonic bandgaps, the angular wavelength dispersion of electromagnetic waves propagating in photonic crystal superprisms is much stronger than is the angular wavelength dispersion obtained by use of conventional prisms and diffraction gratings and is highly nonlinear.

DEPOSITION DISTRICUTION AMONG THE PARALLEL PATHWAYS IN THE HUMAN LUNG CONDUCTING AIRWAY STRUCTURE.

EPA Science Inventory

DEPOSITION DISTRIBUTION AMONG THE PARALLEL PATHWAYS IN THE HUMAN LUNG CONDUCTING AIRWAY STRUCTURE. Chong S. Kim*, USEPA National Health and Environmental Effects Research Lab. RTP, NC 27711; Z. Zhang and C. Kleinstreuer, Department of Mechanical and Aerospace Engineering, North C...

Highly parallel sparse Cholesky factorization

NASA Technical Reports Server (NTRS)

Gilbert, John R.; Schreiber, Robert

1990-01-01

Several fine grained parallel algorithms were developed and compared to compute the Cholesky factorization of a sparse matrix. The experimental implementations are on the Connection Machine, a distributed memory SIMD machine whose programming model conceptually supplies one processor per data element. In contrast to special purpose algorithms in which the matrix structure conforms to the connection structure of the machine, the focus is on matrices with arbitrary sparsity structure. The most promising algorithm is one whose inner loop performs several dense factorizations simultaneously on a 2-D grid of processors. Virtually any massively parallel dense factorization algorithm can be used as the key subroutine. The sparse code attains execution rates comparable to those of the dense subroutine. Although at present architectural limitations prevent the dense factorization from realizing its potential efficiency, it is concluded that a regular data parallel architecture can be used efficiently to solve arbitrarily structured sparse problems. A performance model is also presented and it is used to analyze the algorithms.

Information Processing Research

DTIC Science & Technology

1992-01-03

structure of instances. Opal provides special graphical objects called "Ag- greGadgets" which are used to hold a collection of other objects (either...available in classes of expert systems tasks, re- late this to the structure of parallel production systems, and incorporate parallel-decomposition...Anantharaman et al. 88]. We designed a new pawn structure algorithm and upgraded the king-safety pattern recog- nizers, which contributed significantly

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tripathi, S.; Zhang, D.; Paukstelis, P. J.

DNA has proved to be an excellent material for nanoscale construction because complementary DNA duplexes are programmable and structurally predictable. However, in the absence of Watson–Crick pairings, DNA can be structurally more diverse. Here, we describe the crystal structures of d(ACTCGGATGAT) and the brominated derivative, d(AC BrUCGGA BrUGAT). These oligonucleotides form parallel-stranded duplexes with a crystallographically equivalent strand, resulting in the first examples of DNA crystal structures that contains four different symmetric homo base pairs. Two of the parallel-stranded duplexes are coaxially stacked in opposite directions and locked together to form a tetraplex through intercalation of the 5'-most A–A basemore » pairs between adjacent G–G pairs in the partner duplex. The intercalation region is a new type of DNA tertiary structural motif with similarities to the i-motif. 1H– 1H nuclear magnetic resonance and native gel electrophoresis confirmed the formation of a parallel-stranded duplex in solution. Finally, we modified specific nucleotide positions and added d(GAY) motifs to oligonucleotides and were readily able to obtain similar crystals. This suggests that this parallel-stranded DNA structure may be useful in the rational design of DNA crystals and nanostructures.« less

The structure of the electron diffusion region during asymmetric anti-parallel magnetic reconnection

NASA Astrophysics Data System (ADS)

Swisdak, M.; Drake, J. F.; Price, L.; Burch, J. L.; Cassak, P.

2017-12-01

The structure of the electron diffusion region during asymmetric magnetic reconnection is ex- plored with high-resolution particle-in-cell simulations that focus on an magnetopause event ob- served by the Magnetospheric Multiscale Mission (MMS). A major surprise is the development of a standing, oblique whistler-like structure with regions of intense positive and negative dissipation. This structure arises from high-speed electrons that flow along the magnetosheath magnetic sepa- ratrices, converge in the dissipation region and jet across the x-line into the magnetosphere. The jet produces a region of negative charge and generates intense parallel electric fields that eject the electrons downstream along the magnetospheric separatrices. The ejected electrons produce the parallel velocity-space crescents documented by MMS.

Modeling reactive transport processes in fractured rock using the time domain random walk approach within a dual-porosity framework

NASA Astrophysics Data System (ADS)

Roubinet, D.; Russian, A.; Dentz, M.; Gouze, P.

2017-12-01

Characterizing and modeling hydrodynamic reactive transport in fractured rock are critical challenges for various research fields and applications including environmental remediation, geological storage, and energy production. To this end, we consider a recently developed time domain random walk (TDRW) approach, which is adapted to reproduce anomalous transport behaviors and capture heterogeneous structural and physical properties. This method is also very well suited to optimize numerical simulations by memory-shared massive parallelization and provide numerical results at various scales. So far, the TDRW approach has been applied for modeling advective-diffusive transport with mass transfer between mobile and immobile regions and simple (theoretical) reactions in heterogeneous porous media represented as single continuum domains. We extend this approach to dual-continuum representations considering a highly permeable fracture network embedded into a poorly permeable rock matrix with heterogeneous geochemical reactions occurring in both geological structures. The resulting numerical model enables us to extend the range of the modeled heterogeneity scales with an accurate representation of solute transport processes and no assumption on the Fickianity of these processes. The proposed model is compared to existing particle-based methods that are usually used to model reactive transport in fractured rocks assuming a homogeneous surrounding matrix, and is used to evaluate the impact of the matrix heterogeneity on the apparent reaction rates for different 2D and 3D simple-to-complex fracture network configurations.

University-Community Engagement: Case Study of University Social Responsibility

ERIC Educational Resources Information Center

Chile, Love M.; Black, Xavier M.

2015-01-01

Corporatisation of universities has drawn parallels between contemporary universities and business corporations, and extended analysis of corporate social responsibility to universities. This article reports on a case study of university-community engagement with schools and school communities through youth engagement programmes to enhance…

Simulating neural systems with Xyce.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schiek, Richard Louis; Thornquist, Heidi K.; Mei, Ting

2012-12-01

Sandias parallel circuit simulator, Xyce, can address large scale neuron simulations in a new way extending the range within which one can perform high-fidelity, multi-compartment neuron simulations. This report documents the implementation of neuron devices in Xyce, their use in simulation and analysis of neuron systems.

Datacube Services in Action, Using Open Source and Open Standards

NASA Astrophysics Data System (ADS)

Baumann, P.; Misev, D.

2016-12-01

Array Databases comprise novel, promising technology for massive spatio-temporal datacubes, extending the SQL paradigm of "any query, anytime" to n-D arrays. On server side, such queries can be optimized, parallelized, and distributed based on partitioned array storage. The rasdaman ("raster data manager") system, which has pioneered Array Databases, is available in open source on www.rasdaman.org. Its declarative query language extends SQL with array operators which are optimized and parallelized on server side. The rasdaman engine, which is part of OSGeo Live, is mature and in operational use databases individually holding dozens of Terabytes. Further, the rasdaman concepts have strongly impacted international Big Data standards in the field, including the forthcoming MDA ("Multi-Dimensional Array") extension to ISO SQL, the OGC Web Coverage Service (WCS) and Web Coverage Processing Service (WCPS) standards, and the forthcoming INSPIRE WCS/WCPS; in both OGC and INSPIRE, OGC is WCS Core Reference Implementation. In our talk we present concepts, architecture, operational services, and standardization impact of open-source rasdaman, as well as experiences made.

"Let's Move" campaign: applying the extended parallel process model.

PubMed

Batchelder, Alicia; Matusitz, Jonathan

2014-01-01

This article examines Michelle Obama's health campaign, "Let's Move," through the lens of the extended parallel process model (EPPM). "Let's Move" aims to reduce the childhood obesity epidemic in the United States. Developed by Kim Witte, EPPM rests on the premise that people's attitudes can be changed when fear is exploited as a factor of persuasion. Fear appeals work best (a) when a person feels a concern about the issue or situation, and (b) when he or she believes to have the capability of dealing with that issue or situation. Overall, the analysis found that "Let's Move" is based on past health campaigns that have been successful. An important element of the campaign is the use of fear appeals (as it is postulated by EPPM). For example, part of the campaign's strategies is to explain the severity of the diseases associated with obesity. By looking at the steps of EPPM, readers can also understand the strengths and weaknesses of "Let's Move."

Turbine blade tip flow discouragers

DOEpatents

Bunker, Ronald Scott

2000-01-01

A turbine assembly comprises a plurality of rotating blade portions in a spaced relation with a stationery shroud. The rotating blade portions comprise a root section, a tip portion and an airfoil. The tip portion has a pressure side wall and a suction side wall. A number of flow discouragers are disposed on the blade tip portion. In one embodiment, the flow discouragers extend circumferentially from the pressure side wall to the suction side wall so as to be aligned generally parallel to the direction of rotation. In an alternative embodiment, the flow discouragers extend circumferentially from the pressure side wall to the suction side wall so as to be aligned at an angle in the range between about 0.degree. to about 60.degree. with respect to a reference axis aligned generally parallel to the direction of rotation. The flow discouragers increase the flow resistance and thus reduce the flow of hot gas flow leakage for a given pressure differential across the blade tip portion so as to improve overall turbine efficiency.

The effects of fear appeal message repetition on perceived threat, perceived efficacy, and behavioral intention in the extended parallel process model.

PubMed

Shi, Jingyuan Jolie; Smith, Sandi W

2016-01-01

This study examined the effect of moderately repeated exposure (three times) to a fear appeal message on the Extended Parallel Processing Model (EPPM) variables of threat, efficacy, and behavioral intentions for the recommended behaviors in the message, as well as the proportions of systematic and message-related thoughts generated after each message exposure. The results showed that after repeated exposure to a fear appeal message about preventing melanoma, perceived threat in terms of susceptibility and perceived efficacy in terms of response efficacy significantly increased. The behavioral intentions of all recommended behaviors did not change after repeated exposure to the message. However, after the second exposure the proportions of both systematic and all message-related thoughts (relative to total thoughts) significantly decreased while the proportion of heuristic thoughts significantly increased, and this pattern held after the third exposure. The findings demonstrated that the predictions in the EPPM are likely to be operative after three exposures to a persuasive message.

Scalable Parallel Computation for Extended MHD Modeling of Fusion Plasmas

NASA Astrophysics Data System (ADS)

Glasser, Alan H.

2008-11-01

Parallel solution of a linear system is scalable if simultaneously doubling the number of dependent variables and the number of processors results in little or no increase in the computation time to solution. Two approaches have this property for parabolic systems: multigrid and domain decomposition. Since extended MHD is primarily a hyperbolic rather than a parabolic system, additional steps must be taken to parabolize the linear system to be solved by such a method. Such physics-based preconditioning (PBP) methods have been pioneered by Chac'on, using finite volumes for spatial discretization, multigrid for solution of the preconditioning equations, and matrix-free Newton-Krylov methods for the accurate solution of the full nonlinear preconditioned equations. The work described here is an extension of these methods using high-order spectral element methods and FETI-DP domain decomposition. Application of PBP to a flux-source representation of the physics equations is discussed. The resulting scalability will be demonstrated for simple wave and for ideal and Hall MHD waves.

Using the Extended Parallel Process Model to create and evaluate the effectiveness of brochures to reduce the risk for noise-induced hearing loss in college students.

PubMed

Kotowski, Michael R; Smith, Sandi W; Johnstone, Patti M; Pritt, Erin

2011-01-01

Brochures containing messages developed according to the Extended Parallel Process Model were deployed to increase intentions to use hearing protection for college students. These brochures were presented to one-half of a college student sample, after which a questionnaire was administered to assess perceptions of threat, efficacy, and behavioral intentions. The other half of the sample completed the questionnaire and then received brochures. Results indicated that people receiving the brochure before the questionnaire reported greater perceptions of hearing loss threat and efficacy to use ear plugs when in loud environments, however, intentions to use ear plugs were unchanged. Distribution of the brochure also resulted in greater perceptions of hearing loss threat and efficacy to use over-the-ear headphones when using devices such as MP3 players. In this case, however, intentions to use over-the-ear headphones increased. Results are discussed in terms of future research and practical applications.

Role of inter-tube coupling and quantum interference on electrical transport in carbon nanotube junctions

NASA Astrophysics Data System (ADS)

Tripathy, Srijeet; Bhattacharyya, Tarun Kanti

2016-09-01

Due to excellent transport properties, Carbon nanotubes (CNTs) show a lot of promise in sensor and interconnect technology. However, recent studies indicate that the conductance in CNT/CNT junctions are strongly affected by the morphology and orientation between the tubes. For proper utilization of such junctions in the development of CNT based technology, it is essential to study the electronic properties of such junctions. This work presents a theoretical study of the electrical transport properties of metallic Carbon nanotube homo-junctions. The study focuses on discerning the role of inter-tube interactions, quantum interference and scattering on the transport properties on junctions between identical tubes. The electronic structure and transport calculations are conducted with an Extended Hückel Theory-Non Equilibrium Green's Function based model. The calculations indicate conductance to be varying with a changing crossing angle, with maximum conductance corresponding to lattice registry, i.e. parallel configuration between the two tubes. Further calculations for such parallel configurations indicate onset of short and long range oscillations in conductance with respect to changing overlap length. These oscillations are attributed to inter-tube coupling effects owing to changing π orbital overlap, carrier scattering and quantum interference of the incident, transmitted and reflected waves at the inter-tube junction.

Introducing a distributed unstructured mesh into gyrokinetic particle-in-cell code, XGC

NASA Astrophysics Data System (ADS)

Yoon, Eisung; Shephard, Mark; Seol, E. Seegyoung; Kalyanaraman, Kaushik

2017-10-01

XGC has shown good scalability for large leadership supercomputers. The current production version uses a copy of the entire unstructured finite element mesh on every MPI rank. Although an obvious scalability issue if the mesh sizes are to be dramatically increased, the current approach is also not optimal with respect to data locality of particles and mesh information. To address these issues we have initiated the development of a distributed mesh PIC method. This approach directly addresses the base scalability issue with respect to mesh size and, through the use of a mesh entity centric view of the particle mesh relationship, provides opportunities to address data locality needs of many core and GPU supported heterogeneous systems. The parallel mesh PIC capabilities are being built on the Parallel Unstructured Mesh Infrastructure (PUMI). The presentation will first overview the form of mesh distribution used and indicate the structures and functions used to support the mesh, the particles and their interaction. Attention will then focus on the node-level optimizations being carried out to ensure performant operation of all PIC operations on the distributed mesh. Partnership for Edge Physics Simulation (EPSI) Grant No. DE-SC0008449 and Center for Extended Magnetohydrodynamic Modeling (CEMM) Grant No. DE-SC0006618.

A new Chinese specimen indicates that ‘protofeathers’ in the Early Cretaceous theropod dinosaur Sinosauropteryx are degraded collagen fibres

PubMed Central

Lingham-Soliar, Theagarten; Feduccia, Alan; Wang, Xiaolin

2007-01-01

Alleged primitive feathers or protofeathers in the theropod dinosaur Sinosauropteryx have potentially profound implications concerning feather morphogenesis, evolution of flight, dinosaur physiology and perhaps even the origin of birds, yet their existence has never been adequately documented. We report on a new specimen of Sinosauropteryx which shows that the integumental structures proposed as protofeathers are the remains of structural fibres that provide toughness. The preservation in the proximal tail area reveals an architecture of closely associated bands of fibres parallel to the tail's long axis, which originate from the skin. In adjacent more exposed areas, the fibres are short, fragmented and disorganized. Fibres preserved dorsal to the neck and back and in the distal part of the tail are the remains of a stiffening system of a frill, peripheral to the body and extending from the head to the tip of the tail. These findings are confirmed in the holotype Sinosauropteryx and NIGP 127587. The fibres show a striking similarity to the structure and levels of organization of dermal collagen. The proposal that these fibres are protofeathers is dismissed. PMID:17521978

Micromorphology of cactus-pear (Opuntia ficus-indica (L.) Mill) cladodes based on scanning microscopies.

PubMed

Ben Salem-Fnayou, Asma; Zemni, Hassène; Nefzaoui, Ali; Ghorbel, Abdelwahed

2014-01-01

Cladode ultrastructural features of two prickly and two spineless Opuntia ficus-indica cultivars were examined using environmental scanning electron and atomic force microscopies. Observations focused on cladode as well as spine and glochid surface micromorphologies. Prickly cultivars were characterized by abundant cracked epicuticular wax deposits covering the cladode surface, with an amorphous structure as observed by AFM, while less abundant waxy plates were observed by ESEM on spineless cultivar cladodes. Further AFM observations allowed a rough granular and crystalloid epicuticular wax structure to be distinguished in spineless cultivars. Regarding spine micromorphology, prickly cultivars had strong persistent spines, observed by ESEM as a compact arrangement of oblong epidermal cells with a rough granular structure. However, deciduous spines in spineless cultivars had a broken transversely fissured epidermis covering a parallel arrangement of fibres. Through AFM, the deciduous spine surface presented an irregular hilly and smooth microrelief while persistent spines exhibited rough helical filamentous prints. ESEM and AFM studies of cladode surfaces from prickly and spineless cactus pear cultivars revealed valuable micro-morphological details that ought to be extended to a large number of O. ficus-indica cultivars. Copyright © 2013 Elsevier Ltd. All rights reserved.

Wakefield Computations for the CLIC PETS using the Parallel Finite Element Time-Domain Code T3P

DOE Office of Scientific and Technical Information (OSTI.GOV)

Candel, A; Kabel, A.; Lee, L.

In recent years, SLAC's Advanced Computations Department (ACD) has developed the high-performance parallel 3D electromagnetic time-domain code, T3P, for simulations of wakefields and transients in complex accelerator structures. T3P is based on advanced higher-order Finite Element methods on unstructured grids with quadratic surface approximation. Optimized for large-scale parallel processing on leadership supercomputing facilities, T3P allows simulations of realistic 3D structures with unprecedented accuracy, aiding the design of the next generation of accelerator facilities. Applications to the Compact Linear Collider (CLIC) Power Extraction and Transfer Structure (PETS) are presented.

Crustal structure and inferred extension mode in the northern margin of the South China Sea

NASA Astrophysics Data System (ADS)

Gao, J.; Wu, S.; McIntosh, K. D.; Mi, L.; Spence, G.

2016-12-01

Combining multi-channel seismic reflection and satellite gravity data, this study has investigated the crustal structure and magmatic activities of the northern South China Sea (SCS) margin. Results show that a broad continent-ocean transition zone (COT) with more than 140 km wide is characterized by extensive igneous intrusion/extrusion and hyper-extended continental crust in the northeastern SCS margin, a broader COT with 220-265 km wide is characterized by crustal thinning, rift depression, structural highs with igneous rock and perhaps a volcanic zone or a zone of tilted fault blocks at the distal edge in the mid-northern SCS margin, and a narrow COT with 65 km wide bounded seawards by a volcanic buried seamount is characterized by extremely hyper-extended continental crust in the northwestern SCS margin, where the remnant crust with less than 3 km thick is bounded by basin-bounding faults corresponding to an aborted rift below the Xisha Trough with a sub-parallel fossil ridge in the adjacent Northwest Sub-basin. Results from gravity modeling and seismic refraction data show that a high velocity layer (HVL) is present in the outer shelf and slope below extended continental crust in the eastern portion of the northern SCS margin and is thickest (up to 10 km) in the Dongsha Uplift where the HVL gradually thins to east and west below the lower slope and finally terminates at the Manila Trench and Baiyun sag of the Pearl River Mouth Basin. The magmatic intrusions/extrusions and HVL may be related to partial melting caused by decompression of passive, upwelling asthenosphere which resulted primarily in post-rifting underplating and magmatic emplacement or modification of the crust. The northern SCS margin is closer to those of the magma-poor margins than those of volcanic margins, but the aborted rift near the northwestern continental margin shows that there may be no obvious detachment fault like that in the Iberia-Newfoundland type margin. The symmetric aborted rift, broad hyper-extended continental crust, locally distributed HVL, and hotter mantle materials indicate that continental crust underwent stretching phase (pure-shear deformation), thinning phase and breakup followed by onset of seafloor spreading and the mantle-lithosphere may break up before crustal-necking in the northern South China Sea margin.

Modelling and simulation of parallel triangular triple quantum dots (TTQD) by using SIMON 2.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fathany, Maulana Yusuf, E-mail: myfathany@gmail.com; Fuada, Syifaul, E-mail: fsyifaul@gmail.com; Lawu, Braham Lawas, E-mail: bram-labs@rocketmail.com

2016-04-19

This research presents analysis of modeling on Parallel Triple Quantum Dots (TQD) by using SIMON (SIMulation Of Nano-structures). Single Electron Transistor (SET) is used as the basic concept of modeling. We design the structure of Parallel TQD by metal material with triangular geometry model, it is called by Triangular Triple Quantum Dots (TTQD). We simulate it with several scenarios using different parameters; such as different value of capacitance, various gate voltage, and different thermal condition.

An experimental and numerical investigation on the formation of stall-cells on airfoils

NASA Astrophysics Data System (ADS)

Manolesos, M.; Papadakis, G.; Voutsinas, S.

2014-12-01

Stall Cells (SCs) are large scale three-dimensional structures of separated flow that have been observed on the suction side of airfoils designed for or used on wind turbine blades. SCs are unstable in nature but can be stabilised by means of a localized disturbance; here in the form of a zigzag tape covering 10% of the wing span. Based on extensive tuft flow visualisations, the resulting flow was found macroscopically similar to the undisturbed flow. Next a combined investigation was carried out including pressure recordings, Stereo-PIV measurements and CFD simulations. The investigation parameters were the aspect ratio, the angle of attack and the Re number. Tuft and pressure data were found in good agreement. The 3D CFD simulations reproduced the structure of the SCs in qualitative agreement with the experimental data but had a delay of ~3deg in capturing the first appearance of a SC. The error in Cl max prediction was 7% compared to 19% for the 2D cases. Tests show that SCs grow with Re number and angle of attack. Also analysis of the time averaged computational results indicated the presence of three types of vortices: (a) the trailing edge line vortex (TELV) in the wake, (b) the separation line vortex (SLV) over the wing and (c) the SC vortices. The TELV and SLV run parallel to the trailing edge and are of opposite sign, while the SC vortices start normal to the wing suction surface, then bend towards the SC centre and later extend downstream, with their vorticity parallel to the free stream.

Concurrent Probabilistic Simulation of High Temperature Composite Structural Response

NASA Technical Reports Server (NTRS)

Abdi, Frank

1996-01-01

A computational structural/material analysis and design tool which would meet industry's future demand for expedience and reduced cost is presented. This unique software 'GENOA' is dedicated to parallel and high speed analysis to perform probabilistic evaluation of high temperature composite response of aerospace systems. The development is based on detailed integration and modification of diverse fields of specialized analysis techniques and mathematical models to combine their latest innovative capabilities into a commercially viable software package. The technique is specifically designed to exploit the availability of processors to perform computationally intense probabilistic analysis assessing uncertainties in structural reliability analysis and composite micromechanics. The primary objectives which were achieved in performing the development were: (1) Utilization of the power of parallel processing and static/dynamic load balancing optimization to make the complex simulation of structure, material and processing of high temperature composite affordable; (2) Computational integration and synchronization of probabilistic mathematics, structural/material mechanics and parallel computing; (3) Implementation of an innovative multi-level domain decomposition technique to identify the inherent parallelism, and increasing convergence rates through high- and low-level processor assignment; (4) Creating the framework for Portable Paralleled architecture for the machine independent Multi Instruction Multi Data, (MIMD), Single Instruction Multi Data (SIMD), hybrid and distributed workstation type of computers; and (5) Market evaluation. The results of Phase-2 effort provides a good basis for continuation and warrants Phase-3 government, and industry partnership.

A Lightweight, High-performance I/O Management Package for Data-intensive Computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jun Wang

2007-07-17

File storage systems are playing an increasingly important role in high-performance computing as the performance gap between CPU and disk increases. It could take a long time to develop an entire system from scratch. Solutions will have to be built as extensions to existing systems. If new portable, customized software components are plugged into these systems, better sustained high I/O performance and higher scalability will be achieved, and the development cycle of next-generation of parallel file systems will be shortened. The overall research objective of this ECPI development plan aims to develop a lightweight, customized, high-performance I/O management package namedmore » LightI/O to extend and leverage current parallel file systems used by DOE. During this period, We have developed a novel component in LightI/O and prototype them into PVFS2, and evaluate the resultant prototype—extended PVFS2 system on data-intensive applications. The preliminary results indicate the extended PVFS2 delivers better performance and reliability to users. A strong collaborative effort between the PI at the University of Nebraska Lincoln and the DOE collaborators—Drs Rob Ross and Rajeev Thakur at Argonne National Laboratory who are leading the PVFS2 group makes the project more promising.« less

Fiber optic cable-based high-resolution, long-distance VGA extenders

NASA Astrophysics Data System (ADS)

Rhee, Jin-Geun; Lee, Iksoo; Kim, Heejoon; Kim, Sungjoon; Koh, Yeon-Wan; Kim, Hoik; Lim, Jiseok; Kim, Chur; Kim, Jungwon

2013-02-01

Remote transfer of high-resolution video information finds more applications in detached display applications for large facilities such as theaters, sports complex, airports, and security facilities. Active optical cables (AOCs) provide a promising approach for enhancing both the transmittable resolution and distance that standard copper-based cables cannot reach. In addition to the standard digital formats such as HDMI, the high-resolution, long-distance transfer of VGA format signals is important for applications where high-resolution analog video ports should be also supported, such as military/defense applications and high-resolution video camera links. In this presentation we present the development of a compressionless, high-resolution (up to WUXGA, 1920x1200), long-distance (up to 2 km) VGA extenders based on serialized technique. We employed asynchronous serial transmission and clock regeneration techniques, which enables lower cost implementation of VGA extenders by removing the necessity for clock transmission and large memory at the receiver. Two 3.125-Gbps transceivers are used in parallel to meet the required maximum video data rate of 6.25 Gbps. As the data are transmitted asynchronously, 24-bit pixel clock time stamp is employed to regenerate video pixel clock accurately at the receiver side. In parallel to the video information, stereo audio and RS-232 control signals are transmitted as well.

Lessons from a tarantula: new insights into myosin interacting-heads motif evolution and its implications on disease.

PubMed

Alamo, Lorenzo; Pinto, Antonio; Sulbarán, Guidenn; Mavárez, Jesús; Padrón, Raúl

2017-09-04

Tarantula's leg muscle thick filament is the ideal model for the study of the structure and function of skeletal muscle thick filaments. Its analysis has given rise to a series of structural and functional studies, leading, among other things, to the discovery of the myosin interacting-heads motif (IHM). Further electron microscopy (EM) studies have shown the presence of IHM in frozen-hydrated and negatively stained thick filaments of striated, cardiac, and smooth muscle of bilaterians, most showing the IHM parallel to the filament axis. EM studies on negatively stained heavy meromyosin of different species have shown the presence of IHM on sponges, animals that lack muscle, extending the presence of IHM to metazoans. The IHM evolved about 800 MY ago in the ancestor of Metazoa, and independently with functional differences in the lineage leading to the slime mold Dictyostelium discoideum (Mycetozoa). This motif conveys important functional advantages, such as Ca 2+ regulation and ATP energy-saving mechanisms. Recent interest has focused on human IHM structure in order to understand the structural basis underlying various conditions and situations of scientific and medical interest: the hypertrophic and dilated cardiomyopathies, overfeeding control, aging and hormone deprival muscle weakness, drug design for schistosomiasis control, and conditioning exercise physiology for the training of power athletes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reimberg, Paulo; Bernardeau, Francis; Pitrou, Cyril, E-mail: paulo.flose-reimberg@cea.fr, E-mail: francis.bernardeau@cea.fr, E-mail: pitrou@iap.fr

Redshift-space distortions are generally considered in the plane parallel limit, where the angular separation between the two sources can be neglected. Given that galaxy catalogues now cover large fractions of the sky, it becomes necessary to consider them in a formalism which takes into account the wide angle separations. In this article we derive an operational formula for the matter correlators in the Newtonian limit to be used in actual data sets. In order to describe the geometrical nature of the wide angle RSD effect on Fourier space, we extend the formalism developed in configuration space to Fourier space withoutmore » relying on a plane-parallel approximation, but under the extra assumption of no bias evolution. We then recover the plane-parallel limit not only in configuration space where the geometry is simpler, but also in Fourier space, and we exhibit the first corrections that should be included in large surveys as a perturbative expansion over the plane-parallel results. We finally compare our results to existing literature, and show explicitly how they are related.« less

Parallel implementation of geometrical shock dynamics for two dimensional converging shock waves

NASA Astrophysics Data System (ADS)

Qiu, Shi; Liu, Kuang; Eliasson, Veronica

2016-10-01

Geometrical shock dynamics (GSD) theory is an appealing method to predict the shock motion in the sense that it is more computationally efficient than solving the traditional Euler equations, especially for converging shock waves. However, to solve and optimize large scale configurations, the main bottleneck is the computational cost. Among the existing numerical GSD schemes, there is only one that has been implemented on parallel computers, with the purpose to analyze detonation waves. To extend the computational advantage of the GSD theory to more general applications such as converging shock waves, a numerical implementation using a spatial decomposition method has been coupled with a front tracking approach on parallel computers. In addition, an efficient tridiagonal system solver for massively parallel computers has been applied to resolve the most expensive function in this implementation, resulting in an efficiency of 0.93 while using 32 HPCC cores. Moreover, symmetric boundary conditions have been developed to further reduce the computational cost, achieving a speedup of 19.26 for a 12-sided polygonal converging shock.

Spreadsheet Calculation of Jets in Crossflow: Opposed Rows of Slots Slanted at 45 Degrees

NASA Technical Reports Server (NTRS)

Holderman, James D.; Clisset, James R.; Moder, Jeffrey P.

2011-01-01

The purpose of this study was to extend a baseline empirical model to the case of jets entering the mainstream flow from opposed rows of 45 degrees slanted slots. The results in this report were obtained using a spreadsheet modified from the one posted with NASA/TM--2010-216100. The primary conclusion in this report is that the best mixing configuration for opposed rows of 45 degrees slanted slots at any down stream distance is a parallel staggered configuration where the slots are angled in the same direction on top and bottom walls and one side is shifted by half the orifice spacing. Although distributions from perpendicular slanted slots are similar to those from parallel staggered configurations at some downstream locations, results for perpendicular slots are highly dependent on downstream distance and are no better than parallel staggered slots at locations where they are similar and are worse than parallel ones at other distances.

PLATES WITH OXIDE INSERTS

DOEpatents

West, J.M.; Schumar, J.F.

1958-06-10

Planar-type fuel assemblies for nuclear reactors are described, particularly those comprising fuel in the oxide form such as thoria and urania. The fuel assembly consists of a plurality of parallel spaced fuel plate mennbers having their longitudinal side edges attached to two parallel supporting side plates, thereby providing coolant flow channels between the opposite faces of adjacent fuel plates. The fuel plates are comprised of a plurality of longitudinally extending tubular sections connected by web portions, the tubular sections being filled with a plurality of pellets of the fuel material and the pellets being thermally bonded to the inside of the tubular section by lead.

Parallel Multi-Step/Multi-Rate Integration of Two-Time Scale Dynamic Systems

NASA Technical Reports Server (NTRS)

Chang, Johnny T.; Ploen, Scott R.; Sohl, Garett. A,; Martin, Bryan J.

2004-01-01

Increasing demands on the fidelity of simulations for real-time and high-fidelity simulations are stressing the capacity of modern processors. New integration techniques are required that provide maximum efficiency for systems that are parallelizable. However many current techniques make assumptions that are at odds with non-cascadable systems. A new serial multi-step/multi-rate integration algorithm for dual-timescale continuous state systems is presented which applies to these systems, and is extended to a parallel multi-step/multi-rate algorithm. The superior performance of both algorithms is demonstrated through a representative example.

Towards massively parallelized all-optical magnetic recording

NASA Astrophysics Data System (ADS)

Davies, C. S.; Janušonis, J.; Kimel, A. V.; Kirilyuk, A.; Tsukamoto, A.; Rasing, Th.; Tobey, R. I.

2018-06-01

We demonstrate an approach to parallel all-optical writing of magnetic domains using spatial and temporal interference of two ultrashort light pulses. We explore how the fluence and grating periodicity of the optical transient grating influence the size and uniformity of the written bits. Using a total incident optical energy of 3.5 μJ, we demonstrate the capability of simultaneously writing 102 spatially separated bits, each featuring a relevant lateral width of ˜1 μm. We discuss viable routes to extend this technique to write individually addressable, sub-diffraction-limited magnetic domains in a wide range of materials.

Multiplexed EFPI sensors with ultra-high resolution

NASA Astrophysics Data System (ADS)

Ushakov, Nikolai; Liokumovich, Leonid

2014-05-01

An investigation of performance of multiplexed displacement sensors based on extrinsic Fabry-Perot interferometers has been carried out. We have considered serial and parallel configurations and analyzed the issues and advantages of the both. We have also extended the previously developed baseline demodulation algorithm for the case of a system of multiplexed sensors. Serial and parallel multiplexing schemes have been experimentally implemented with 3 and 4 sensing elements, respectively. For both configurations the achieved baseline standard deviations were between 30 and 200 pm, which is, to the best of our knowledge, more than an order less than any other multiplexed EFPI resolution ever reported.

Lunar electromagnetic scattering. 1: Propagation parallel to the diamagnetic cavity axis

NASA Technical Reports Server (NTRS)

Schwartz, K.; Schubert, G.

1972-01-01

An analytic theory is developed for the time dependent magnetic fields inside the Moon and the diamagnetic cavity when the interplanetary electromagnetic field fluctuation propagates parallel to the cavity axis. The Moon model has an electrical conductivity which is an arbitrary function of radius. The lunar cavity is modelled by a nonconducting cylinder extending infinitely far downstream. For frequencies less than about 50 Hz, the cavity is a cylindrical waveguide below cutoff. Thus, cavity field perturbations due to the Moon do not propagate down the cavity, but are instead attenuated with distance downstream from the Moon.

Relationships among classes of self-oscillating transistor parallel inverters. [dc to square wave converter circuits for power conditioning

NASA Technical Reports Server (NTRS)

Wilson, T. G.; Lee, F. C. Y.; Burns, W. W., III; Owen, H. A., Jr.

1974-01-01

A procedure is developed for classifying dc-to-square-wave two-transistor parallel inverters used in power conditioning applications. The inverters are reduced to equivalent RLC networks and are then grouped with other inverters with the same basic equivalent circuit. Distinction between inverter classes is based on the topology characteristics of the equivalent circuits. Information about one class can then be extended to another class using the basic oscillation theory and the concept of duality. Oscillograms from test circuits confirm the validity of the procedure adopted.

Computational methods and software systems for dynamics and control of large space structures

NASA Technical Reports Server (NTRS)

Park, K. C.; Felippa, C. A.; Farhat, C.; Pramono, E.

1990-01-01

Two key areas of crucial importance to the computer-based simulation of large space structures are discussed. The first area involves multibody dynamics (MBD) of flexible space structures, with applications directed to deployment, construction, and maneuvering. The second area deals with advanced software systems, with emphasis on parallel processing. The latest research thrust in the second area involves massively parallel computers.

Implementation and Assessment of a Virtual Laboratory of Parallel Robots Developed for Engineering Students

ERIC Educational Resources Information Center

Gil, Arturo; Peidró, Adrián; Reinoso, Óscar; Marín, José María

2017-01-01

This paper presents a tool, LABEL, oriented to the teaching of parallel robotics. The application, organized as a set of tools developed using Easy Java Simulations, enables the study of the kinematics of parallel robotics. A set of classical parallel structures was implemented such that LABEL can solve the inverse and direct kinematic problem of…

On the suitability of the connection machine for direct particle simulation

NASA Technical Reports Server (NTRS)

Dagum, Leonard

1990-01-01

The algorithmic structure was examined of the vectorizable Stanford particle simulation (SPS) method and the structure is reformulated in data parallel form. Some of the SPS algorithms can be directly translated to data parallel, but several of the vectorizable algorithms have no direct data parallel equivalent. This requires the development of new, strictly data parallel algorithms. In particular, a new sorting algorithm is developed to identify collision candidates in the simulation and a master/slave algorithm is developed to minimize communication cost in large table look up. Validation of the method is undertaken through test calculations for thermal relaxation of a gas, shock wave profiles, and shock reflection from a stationary wall. A qualitative measure is provided of the performance of the Connection Machine for direct particle simulation. The massively parallel architecture of the Connection Machine is found quite suitable for this type of calculation. However, there are difficulties in taking full advantage of this architecture because of lack of a broad based tradition of data parallel programming. An important outcome of this work has been new data parallel algorithms specifically of use for direct particle simulation but which also expand the data parallel diction.

Parallel checksumming of data chunks of a shared data object using a log-structured file system

DOEpatents

Bent, John M.; Faibish, Sorin; Grider, Gary

2016-09-06

Checksum values are generated and used to verify the data integrity. A client executing in a parallel computing system stores a data chunk to a shared data object on a storage node in the parallel computing system. The client determines a checksum value for the data chunk; and provides the checksum value with the data chunk to the storage node that stores the shared object. The data chunk can be stored on the storage node with the corresponding checksum value as part of the shared object. The storage node may be part of a Parallel Log-Structured File System (PLFS), and the client may comprise, for example, a Log-Structured File System client on a compute node or burst buffer. The checksum value can be evaluated when the data chunk is read from the storage node to verify the integrity of the data that is read.

Parallel architectures for iterative methods on adaptive, block structured grids

NASA Technical Reports Server (NTRS)

Gannon, D.; Vanrosendale, J.

1983-01-01

A parallel computer architecture well suited to the solution of partial differential equations in complicated geometries is proposed. Algorithms for partial differential equations contain a great deal of parallelism. But this parallelism can be difficult to exploit, particularly on complex problems. One approach to extraction of this parallelism is the use of special purpose architectures tuned to a given problem class. The architecture proposed here is tuned to boundary value problems on complex domains. An adaptive elliptic algorithm which maps effectively onto the proposed architecture is considered in detail. Two levels of parallelism are exploited by the proposed architecture. First, by making use of the freedom one has in grid generation, one can construct grids which are locally regular, permitting a one to one mapping of grids to systolic style processor arrays, at least over small regions. All local parallelism can be extracted by this approach. Second, though there may be a regular global structure to the grids constructed, there will be parallelism at this level. One approach to finding and exploiting this parallelism is to use an architecture having a number of processor clusters connected by a switching network. The use of such a network creates a highly flexible architecture which automatically configures to the problem being solved.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

NASA Astrophysics Data System (ADS)

Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

2013-08-01

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0…tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution time/parallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

Optical Symbolic Computing

NASA Astrophysics Data System (ADS)

Neff, John A.

1989-12-01

Experiments originating from Gestalt psychology have shown that representing information in a symbolic form provides a more effective means to understanding. Computer scientists have been struggling for the last two decades to determine how best to create, manipulate, and store collections of symbolic structures. In the past, much of this struggling led to software innovations because that was the path of least resistance. For example, the development of heuristics for organizing the searching through knowledge bases was much less expensive than building massively parallel machines that could search in parallel. That is now beginning to change with the emergence of parallel architectures which are showing the potential for handling symbolic structures. This paper will review the relationships between symbolic computing and parallel computing architectures, and will identify opportunities for optics to significantly impact the performance of such computing machines. Although neural networks are an exciting subset of massively parallel computing structures, this paper will not touch on this area since it is receiving a great deal of attention in the literature. That is, the concepts presented herein do not consider the distributed representation of knowledge.

A Short-Circuit Method for Networks.

ERIC Educational Resources Information Center

Ong, P. P.

1983-01-01

Describes a method of network analysis that allows avoidance of Kirchoff's Laws (providing the network is symmetrical) by reduction to simple series/parallel resistances. The method can be extended to symmetrical alternating current, capacitance or inductance if corresponding theorems are used. Symmetric cubic network serves as an example. (JM)

Computer circuit card puller

NASA Technical Reports Server (NTRS)

Sawyer, R. V.; Szuwalski, B. (Inventor)

1981-01-01

The invention generally relates to hand tools, and more particularly to an improved device for facilitating removal of printed circuit cards from a card rack characterized by longitudinal side rails arranged in a mutually spaced parallelism and a plurality of printed circuit cards extended between the rails of the rack.

[The parallelisms in of sound signal of domestic sheep and Northern fur seals].

PubMed

Nikol'skiĭ, A A; Lisitsina, T Iu

2011-01-01

The parallelisms in communicative behavior of domestic sheep and Northern fur seals within a herd are accompanied by parallelisms in parameters of sound signal, the calling scream. This signal ensures ties between babies and their mothers at a long distance. The basis of parallelisms is formed by amplitude modulation at two levels: the one being a direct amplitude modulation of the carrier frequency and the other--modulation of the carrier frequency oscillation. Parallelisms in the signal oscillatory process result in corresponding parallelisms in the structure of its frequency spectrum.

Iterative algorithms for large sparse linear systems on parallel computers

NASA Technical Reports Server (NTRS)

Adams, L. M.

1982-01-01

Algorithms for assembling in parallel the sparse system of linear equations that result from finite difference or finite element discretizations of elliptic partial differential equations, such as those that arise in structural engineering are developed. Parallel linear stationary iterative algorithms and parallel preconditioned conjugate gradient algorithms are developed for solving these systems. In addition, a model for comparing parallel algorithms on array architectures is developed and results of this model for the algorithms are given.

Variable-Complexity Multidisciplinary Optimization on Parallel Computers

NASA Technical Reports Server (NTRS)

Grossman, Bernard; Mason, William H.; Watson, Layne T.; Haftka, Raphael T.

1998-01-01

This report covers work conducted under grant NAG1-1562 for the NASA High Performance Computing and Communications Program (HPCCP) from December 7, 1993, to December 31, 1997. The objective of the research was to develop new multidisciplinary design optimization (MDO) techniques which exploit parallel computing to reduce the computational burden of aircraft MDO. The design of the High-Speed Civil Transport (HSCT) air-craft was selected as a test case to demonstrate the utility of our MDO methods. The three major tasks of this research grant included: development of parallel multipoint approximation methods for the aerodynamic design of the HSCT, use of parallel multipoint approximation methods for structural optimization of the HSCT, mathematical and algorithmic development including support in the integration of parallel computation for items (1) and (2). These tasks have been accomplished with the development of a response surface methodology that incorporates multi-fidelity models. For the aerodynamic design we were able to optimize with up to 20 design variables using hundreds of expensive Euler analyses together with thousands of inexpensive linear theory simulations. We have thereby demonstrated the application of CFD to a large aerodynamic design problem. For the predicting structural weight we were able to combine hundreds of structural optimizations of refined finite element models with thousands of optimizations based on coarse models. Computations have been carried out on the Intel Paragon with up to 128 nodes. The parallel computation allowed us to perform combined aerodynamic-structural optimization using state of the art models of a complex aircraft configurations.

The influence of the Hall term on the development of magnetized laser-produced plasma jets

NASA Astrophysics Data System (ADS)

Hamlin, N. D.; Seyler, C. E.; Khiar, B.

2018-04-01

We present 2D axisymmetric simulation results describing the influence of the Hall term on laser-produced plasma jets and their interaction with an applied magnetic field parallel to the laser axis. Bending of the poloidal B-field lines produces an MHD shock structure surrounding a conical cavity, and a jet is produced from the convergence of the shock envelope. Both the jet and the conical cavity underneath it are bound by fast MHD shocks. We compare the MHD results generated using the extended-MHD code Physics as an Extended-MHD Relaxation System with an Efficient Upwind Scheme (PERSEUS) with MHD results generated using GORGON and find reasonable agreement. We then present extended-MHD results generated using PERSEUS, which show that the Hall term has several effects on the plasma jet evolution. A hot low-density current-carrying layer of plasma develops just outside the plume, which results in a helical rather than a purely poloidal B-field, and reduces magnetic stresses, resulting in delayed flow convergence and jet formation. The flow is partially frozen into the helical field, resulting in azimuthal rotation of the jet. The Hall term also produces field-aligned current in strongly magnetized regions. In particular, we find the influence of Hall physics on this problem to be scale-dependent. This points to the importance of mitigating the Hall effect in a laboratory setup, by increasing the jet density and system dimensions, in order to avoid inaccurate extrapolation to astrophysical scales.

Investigation of the effect of resistivity on scrape off layer filaments using three-dimensional simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Easy, L., E-mail: le590@york.ac.uk; CCFE, Culham Science Centre, Abingdon OX14 3DB; Militello, F.

2016-01-15

The propagation of filaments in the Scrape Off Layer (SOL) of tokamaks largely determines the plasma profiles in the region. In a conduction limited SOL, parallel temperature gradients are expected, such that the resistance to parallel currents is greater at the target than further upstream. Since the perpendicular motion of an isolated filament is largely determined by balance of currents that flow through it, this may be expected to affect filament transport. 3D simulations have thus been used to study the influence of enhanced parallel resistivity on the dynamics of filaments. Filaments with the smallest perpendicular length scales, which weremore » inertially limited at low resistivity (meaning that polarization rather than parallel currents determines their radial velocities), were unaffected by resistivity. For larger filaments, faster velocities were produced at higher resistivities due to two mechanisms. First parallel currents were reduced and polarization currents were enhanced, meaning that the inertial regime extended to larger filaments, and second, a potential difference formed along the parallel direction so that higher potentials were produced in the region of the filament for the same amount of current to flow into the sheath. These results indicate that broader SOL profiles could be produced at higher resistivities.« less

Cloud object store for checkpoints of high performance computing applications using decoupling middleware

DOEpatents

Bent, John M.; Faibish, Sorin; Grider, Gary

2016-04-19

Cloud object storage is enabled for checkpoints of high performance computing applications using a middleware process. A plurality of files, such as checkpoint files, generated by a plurality of processes in a parallel computing system are stored by obtaining said plurality of files from said parallel computing system; converting said plurality of files to objects using a log structured file system middleware process; and providing said objects for storage in a cloud object storage system. The plurality of processes may run, for example, on a plurality of compute nodes. The log structured file system middleware process may be embodied, for example, as a Parallel Log-Structured File System (PLFS). The log structured file system middleware process optionally executes on a burst buffer node.

Parallel Architecture, Parallel Acquisition Cross-Linguistic Evidence from Nominal and Verbal Domains

ERIC Educational Resources Information Center

Sutton, Brett R.

2017-01-01

This dissertation explores parallels between Complementizer Phrase (CP) and Determiner Phrase (DP) semantics, syntax, and morphology--including similarities in case-assignment, subject-verb and possessor-possessum agreement, subject and possessor semantics, and overall syntactic structure--in first language acquisition. Applying theoretical…

Parallel-SymD: A Parallel Approach to Detect Internal Symmetry in Protein Domains.

PubMed

Jha, Ashwani; Flurchick, K M; Bikdash, Marwan; Kc, Dukka B

2016-01-01

Internally symmetric proteins are proteins that have a symmetrical structure in their monomeric single-chain form. Around 10-15% of the protein domains can be regarded as having some sort of internal symmetry. In this regard, we previously published SymD (symmetry detection), an algorithm that determines whether a given protein structure has internal symmetry by attempting to align the protein to its own copy after the copy is circularly permuted by all possible numbers of residues. SymD has proven to be a useful algorithm to detect symmetry. In this paper, we present a new parallelized algorithm called Parallel-SymD for detecting symmetry of proteins on clusters of computers. The achieved speedup of the new Parallel-SymD algorithm scales well with the number of computing processors. Scaling is better for proteins with a larger number of residues. For a protein of 509 residues, a speedup of 63 was achieved on a parallel system with 100 processors.

System and method for representing and manipulating three-dimensional objects on massively parallel architectures

DOEpatents

Karasick, M.S.; Strip, D.R.

1996-01-30

A parallel computing system is described that comprises a plurality of uniquely labeled, parallel processors, each processor capable of modeling a three-dimensional object that includes a plurality of vertices, faces and edges. The system comprises a front-end processor for issuing a modeling command to the parallel processors, relating to a three-dimensional object. Each parallel processor, in response to the command and through the use of its own unique label, creates a directed-edge (d-edge) data structure that uniquely relates an edge of the three-dimensional object to one face of the object. Each d-edge data structure at least includes vertex descriptions of the edge and a description of the one face. As a result, each processor, in response to the modeling command, operates upon a small component of the model and generates results, in parallel with all other processors, without the need for processor-to-processor intercommunication. 8 figs.

Parallel-SymD: A Parallel Approach to Detect Internal Symmetry in Protein Domains

PubMed Central

Jha, Ashwani; Flurchick, K. M.; Bikdash, Marwan

2016-01-01

Internally symmetric proteins are proteins that have a symmetrical structure in their monomeric single-chain form. Around 10–15% of the protein domains can be regarded as having some sort of internal symmetry. In this regard, we previously published SymD (symmetry detection), an algorithm that determines whether a given protein structure has internal symmetry by attempting to align the protein to its own copy after the copy is circularly permuted by all possible numbers of residues. SymD has proven to be a useful algorithm to detect symmetry. In this paper, we present a new parallelized algorithm called Parallel-SymD for detecting symmetry of proteins on clusters of computers. The achieved speedup of the new Parallel-SymD algorithm scales well with the number of computing processors. Scaling is better for proteins with a larger number of residues. For a protein of 509 residues, a speedup of 63 was achieved on a parallel system with 100 processors. PMID:27747230

Modeling Cooperative Threads to Project GPU Performance for Adaptive Parallelism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Jiayuan; Uram, Thomas; Morozov, Vitali A.

Most accelerators, such as graphics processing units (GPUs) and vector processors, are particularly suitable for accelerating massively parallel workloads. On the other hand, conventional workloads are developed for multi-core parallelism, which often scale to only a few dozen OpenMP threads. When hardware threads significantly outnumber the degree of parallelism in the outer loop, programmers are challenged with efficient hardware utilization. A common solution is to further exploit the parallelism hidden deep in the code structure. Such parallelism is less structured: parallel and sequential loops may be imperfectly nested within each other, neigh boring inner loops may exhibit different concurrency patternsmore » (e.g. Reduction vs. Forall), yet have to be parallelized in the same parallel section. Many input-dependent transformations have to be explored. A programmer often employs a larger group of hardware threads to cooperatively walk through a smaller outer loop partition and adaptively exploit any encountered parallelism. This process is time-consuming and error-prone, yet the risk of gaining little or no performance remains high for such workloads. To reduce risk and guide implementation, we propose a technique to model workloads with limited parallelism that can automatically explore and evaluate transformations involving cooperative threads. Eventually, our framework projects the best achievable performance and the most promising transformations without implementing GPU code or using physical hardware. We envision our technique to be integrated into future compilers or optimization frameworks for autotuning.« less

Theoretical estimates of mechanical properties of the endothelial cell cytoskeleton.

PubMed Central

Satcher, R L; Dewey, C F

1996-01-01

Current modeling of endothelial cell mechanics does not account for the network of F-actin that permeates the cytoplasm. This network, the distributed cytoplasmic structural actin (DCSA), extends from apical to basal membranes, with frequent attachments. Stress fibers are intercalated within the network, with similar frequent attachments. The microscopic structure of the DCSA resembles a foam, so that the mechanical properties can be estimated with analogy to these well-studied systems. The moduli of shear and elastic deformations are estimated to be on the order of 10(5) dynes/cm2. This prediction agrees with experimental measurements of the properties of cytoplasm and endothelial cells reported elsewhere. Stress fibers can potentially increase the modulus by a factor of 2-10, depending on whether they act in series or parallel to the network in transmitting surface forces. The deformations produced by physiological flow fields are of insufficient magnitude to disrupt cell-to-cell or DCSA cross-linkages. The questions raised by this paradox, and the ramifications of implicating the previously unreported DCSA as the primary force transmission element are discussed. Images FIGURE 2 PMID:8804594

Crystal structure of bis-[μ-(4-meth-oxy-phen-yl)methane-thiol-ato-κ(2) S:S]bis-[chlorido-(η(6)-1-isopropyl-4-methyl-benzene)-ruthenium(II)] chloro-form disolvate.

PubMed

Stíbal, David; Süss-Fink, Georg; Therrien, Bruno

2015-10-01

The mol-ecular structure of the title complex, [Ru2(C8H9OS)2Cl2(C10H14)2]·2CHCl3 or (p-MeC6H4Pr (i) )2Ru2(SCH2-p-C6H5-OCH3)2Cl2·2CHCl3, shows inversion symmetry. The two symmetry-related Ru(II) atoms are bridged by two 4-meth-oxy-α-toluene-thiol-ato [(4-meth-oxy-phen-yl)methane-thiol-ato] units. One chlorido ligand and the p-cymene ligand complete the typical piano-stool coordination environment of the Ru(II) atom. In the crystal, the CH moiety of the chloro-form mol-ecule inter-acts with the chlorido ligand of the dinuclear complex, while one Cl atom of the solvent inter-acts more weakly with the methyl group of the bridging 4-meth-oxy-α-toluene-thiol-ato unit. This assembly leads to the formation of supra-molecular chains extending parallel to [021].

Paleocene Pacific Plate reorganization mirrored in formation of the Suvarov Trough, Manihiki Plateau

NASA Astrophysics Data System (ADS)

Pietsch, Ricarda; Uenzelmann-Neben, Gabriele

2016-10-01

The Suvarov Trough is a graben structure that deviates from the Danger Islands Troughs within the Manihiki Plateau, a Large Igneous Province (LIP) located in the Central Pacific. New high-resolution seismic reflection data provide evidence that the graben formed in two phases during the Paleocene (65-45 Ma). In a first phase extension occurred in southwestward direction, pulling apart the northern part of the Suvarov Trough and a parallel trending unnamed trough. In a second phase a change of extensional force direction occurred from southwest to west-northwest, forming the southern part of the Suvarov Trough that extends onto the High Plateau. The formation of the Suvarov Trough is accompanied by a series of normal fault systems that apparently formed simultaneously. Comparing the seismic results to existing Pacific paleo strain reconstructions, the timing of increased strain and local deformation direction fits well to our findings. We thus suggest that the multiple strike directions of the Suvarov Trough represent an extensional structure that was caused by the major, stepwise Pacific Plate reorganization during the Paleocene.

Structural setting and kinematics of Nubian fault system, SE Western Desert, Egypt: An example of multi-reactivated intraplate strike-slip faults

NASA Astrophysics Data System (ADS)

Sakran, Shawky; Said, Said Mohamed

2018-02-01

Detailed surface geological mapping and subsurface seismic interpretation have been integrated to unravel the structural style and kinematic history of the Nubian Fault System (NFS). The NFS consists of several E-W Principal Deformation Zones (PDZs) (e.g. Kalabsha fault). Each PDZ is defined by spectacular E-W, WNW and ENE dextral strike-slip faults, NNE sinistral strike-slip faults, NE to ENE folds, and NNW normal faults. Each fault zone has typical self-similar strike-slip architecture comprising multi-scale fault segments. Several multi-scale uplifts and basins were developed at the step-over zones between parallel strike-slip fault segments as a result of local extension or contraction. The NNE faults consist of right-stepping sinistral strike-slip fault segments (e.g. Sin El Kiddab fault). The NNE sinistral faults extend for long distances ranging from 30 to 100 kms and cut one or two E-W PDZs. Two nearly perpendicular strike-slip tectonic regimes are recognized in the NFS; an inactive E-W Late Cretaceous - Early Cenozoic dextral transpression and an active NNE sinistral shear.

On some methods for improving time of reachability sets computation for the dynamic system control problem

NASA Astrophysics Data System (ADS)

Zimovets, Artem; Matviychuk, Alexander; Ushakov, Vladimir

2016-12-01

The paper presents two different approaches to reduce the time of computer calculation of reachability sets. First of these two approaches use different data structures for storing the reachability sets in the computer memory for calculation in single-threaded mode. Second approach is based on using parallel algorithms with reference to the data structures from the first approach. Within the framework of this paper parallel algorithm of approximate reachability set calculation on computer with SMP-architecture is proposed. The results of numerical modelling are presented in the form of tables which demonstrate high efficiency of parallel computing technology and also show how computing time depends on the used data structure.

Multisensor Parallel Largest Ellipsoid Distributed Data Fusion with Unknown Cross-Covariances

PubMed Central

Liu, Baoyu; Zhan, Xingqun; Zhu, Zheng H.

2017-01-01

As the largest ellipsoid (LE) data fusion algorithm can only be applied to two-sensor system, in this contribution, parallel fusion structure is proposed to introduce the LE algorithm into a multisensor system with unknown cross-covariances, and three parallel fusion structures based on different estimate pairing methods are presented and analyzed. In order to assess the influence of fusion structure on fusion performance, two fusion performance assessment parameters are defined as Fusion Distance and Fusion Index. Moreover, the formula for calculating the upper bounds of actual fused error covariances of the presented multisensor LE fusers is also provided. Demonstrated with simulation examples, the Fusion Index indicates fuser’s actual fused accuracy and its sensitivity to the sensor orders, as well as its robustness to the accuracy of newly added sensors. Compared to the LE fuser with sequential structure, the LE fusers with proposed parallel structures not only significantly improve their properties in these aspects, but also embrace better performances in consistency and computation efficiency. The presented multisensor LE fusers generally have better accuracies than covariance intersection (CI) fusion algorithm and are consistent when the local estimates are weakly correlated. PMID:28661442

Computationally intensive econometrics using a distributed matrix-programming language.

PubMed

Doornik, Jurgen A; Hendry, David F; Shephard, Neil

2002-06-15

This paper reviews the need for powerful computing facilities in econometrics, focusing on concrete problems which arise in financial economics and in macroeconomics. We argue that the profession is being held back by the lack of easy-to-use generic software which is able to exploit the availability of cheap clusters of distributed computers. Our response is to extend, in a number of directions, the well-known matrix-programming interpreted language Ox developed by the first author. We note three possible levels of extensions: (i) Ox with parallelization explicit in the Ox code; (ii) Ox with a parallelized run-time library; and (iii) Ox with a parallelized interpreter. This paper studies and implements the first case, emphasizing the need for deterministic computing in science. We give examples in the context of financial economics and time-series modelling.

Origins of structure in globular proteins.

PubMed Central

Chan, H S; Dill, K A

1990-01-01

The principal forces of protein folding--hydrophobicity and conformational entropy--are nonspecific. A long-standing puzzle has, therefore, been: What forces drive the formation of the specific internal architectures in globular proteins? We find that any self-avoiding flexible polymer molecule will develop large amounts of secondary structure, helices and parallel and antiparallel sheets, as it is driven to increasing compactness by any force of attraction among the chain monomers. Thus structure formation arises from the severity of steric constraints in compact polymers. This steric principle of organization can account for why short helices are stable in globular proteins, why there are parallel and anti-parallel sheets in proteins, and why weakly unfolded proteins have some secondary structure. On this basis, it should be possible to construct copolymers, not necessarily using amino acids, that can collapse to maximum compactness in incompatible solvents and that should then have structural organization resembling that of proteins. Images PMID:2385597

Quantum information, cognition, and music.

PubMed

Dalla Chiara, Maria L; Giuntini, Roberto; Leporini, Roberto; Negri, Eleonora; Sergioli, Giuseppe

2015-01-01

Parallelism represents an essential aspect of human mind/brain activities. One can recognize some common features between psychological parallelism and the characteristic parallel structures that arise in quantum theory and in quantum computation. The article is devoted to a discussion of the following questions: a comparison between classical probabilistic Turing machines and quantum Turing machines.possible applications of the quantum computational semantics to cognitive problems.parallelism in music.

Quantum information, cognition, and music

PubMed Central

Dalla Chiara, Maria L.; Giuntini, Roberto; Leporini, Roberto; Negri, Eleonora; Sergioli, Giuseppe

2015-01-01

Parallelism represents an essential aspect of human mind/brain activities. One can recognize some common features between psychological parallelism and the characteristic parallel structures that arise in quantum theory and in quantum computation. The article is devoted to a discussion of the following questions: a comparison between classical probabilistic Turing machines and quantum Turing machines.possible applications of the quantum computational semantics to cognitive problems.parallelism in music. PMID:26539139

rfpipe: Radio interferometric transient search pipeline

NASA Astrophysics Data System (ADS)

Law, Casey J.

2017-10-01

rfpipe supports Python-based analysis of radio interferometric data (especially from the Very Large Array) and searches for fast radio transients. This extends on the rtpipe library (ascl:1706.002) with new approaches to parallelization, acceleration, and more portable data products. rfpipe can run in standalone mode or be in a cluster environment.

Sight Application Analysis Tool

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bronevetsky, G.

2014-09-17

The scale and complexity of scientific applications makes it very difficult to optimize, debug and extend them to support new capabilities. We have developed a tool that supports developers’ efforts to understand the logical flow of their applications and interactions between application components and hardware in a way that scales with application complexity and parallelism.

Nonthermal plasma system for extending shelf life of raw broiler breast fillets

USDA-ARS?s Scientific Manuscript database

A nonthermal dielectric barrier discharge (DBD) plasma system was developed and enhanced to treat broiler breast fillets (BBF) in order to improve the microbial quality of the meat. The system consisted of a high-voltage source and two parallel, round-aluminum electrodes separated by three semi-rig...

Active parallel redundancy for electronic integrator-type control circuits

NASA Technical Reports Server (NTRS)

Peterson, R. A.

1971-01-01

Circuit extends concept of redundant feedback control from type-0 to type-1 control systems. Inactive channels are slaves to the active channel, if latter fails, it is rejected and slave channel is activated. High reliability and elimination of single-component catastrophic failure are important in closed-loop control systems.

Self-propulsion of Leidenfrost Drops between Non-Parallel Structures.

PubMed

Luo, Cheng; Mrinal, Manjarik; Wang, Xiang

2017-09-20

In this work, we explored self-propulsion of a Leidenfrost drop between non-parallel structures. A theoretical model was first developed to determine conditions for liquid drops to start moving away from the corner of two non-parallel plates. These conditions were then simplified for the case of a Leidenfrost drop. Furthermore, ejection speeds and travel distances of Leidenfrost drops were derived using a scaling law. Subsequently, the theoretical models were validated by experiments. Finally, three new devices have been developed to manipulate Leidenfrost drops in different ways.

Novel molecular targets for kRAS downregulation: promoter G-quadruplexes

DTIC Science & Technology

2016-11-01

conditions, and described the structure as having mixed parallel/anti-parallel loops of lengths 2:8:10 in the 5’-3’ direction. Using selective small...and anti-parallel loop directionality of lengths 4:10:8 in the 5’–3’ direction, three tetrads stacked, and involving guanines in runs B, C, E, and F...a tri-stacked structure incorporating runs B, C, E and F with intervening loops of 2, 10, and 8 bases in the 5’–3’ direction. G = black circles, C

Electromagnetic Design of a Magnetically-Coupled Spatial Power Combiner

NASA Technical Reports Server (NTRS)

Bulcha, B.; Cataldo, G.; Stevenson, T. R.; U-Yen, K.; Moseley, S. H.; Wollack, E. J.

2017-01-01

The design of a two-dimensional beam-combining network employing a parallel-plate superconducting waveguide with a mono-crystalline silicon dielectric is presented. This novel beam-combining network structure employs an array of magnetically coupled antenna elements to achieve high coupling efficiency and full sampling of the intensity distribution while avoiding diffractive losses in the multi-mode region defined by the parallel-plate waveguide. These attributes enable the structures use in realizing compact far-infrared spectrometers for astrophysical and instrumentation applications. When configured with a suitable corporate-feed power-combiner, this fully sampled array can be used to realize a low-sidelobe apodized response without incurring a reduction in coupling efficiency. To control undesired reflections over a wide range of angles in the finite-sized parallel-plate waveguide region, a wideband meta-material electromagnetic absorber structure is implemented. This adiabatic structure absorbs greater than 99 of the power over the 1.7:1 operational band at angles ranging from normal (0 degree) to near parallel (180 degree) incidence. Design, simulations, and application of the device will be presented.

Solar wind interaction with Venus and Mars in a parallel hybrid code

NASA Astrophysics Data System (ADS)

Jarvinen, Riku; Sandroos, Arto

2013-04-01

We discuss the development and applications of a new parallel hybrid simulation, where ions are treated as particles and electrons as a charge-neutralizing fluid, for the interaction between the solar wind and Venus and Mars. The new simulation code under construction is based on the algorithm of the sequential global planetary hybrid model developed at the Finnish Meteorological Institute (FMI) and on the Corsair parallel simulation platform also developed at the FMI. The FMI's sequential hybrid model has been used for studies of plasma interactions of several unmagnetized and weakly magnetized celestial bodies for more than a decade. Especially, the model has been used to interpret in situ particle and magnetic field observations from plasma environments of Mars, Venus and Titan. Further, Corsair is an open source MPI (Message Passing Interface) particle and mesh simulation platform, mainly aimed for simulations of diffusive shock acceleration in solar corona and interplanetary space, but which is now also being extended for global planetary hybrid simulations. In this presentation we discuss challenges and strategies of parallelizing a legacy simulation code as well as possible applications and prospects of a scalable parallel hybrid model for the solar wind interactions of Venus and Mars.

Influence of Segmentation of Ring-Shaped NdFeB Magnets with Parallel Magnetization on Cylindrical Actuators

PubMed Central

Eckert, Paulo Roberto; Goltz, Evandro Claiton; Filho, Aly Ferreira Flores

2014-01-01

This work analyses the effects of segmentation followed by parallel magnetization of ring-shaped NdFeB permanent magnets used in slotless cylindrical linear actuators. The main purpose of the work is to evaluate the effects of that segmentation on the performance of the actuator and to present a general overview of the influence of parallel magnetization by varying the number of segments and comparing the results with ideal radially magnetized rings. The analysis is first performed by modelling mathematically the radial and circumferential components of magnetization for both radial and parallel magnetizations, followed by an analysis carried out by means of the 3D finite element method. Results obtained from the models are validated by measuring radial and tangential components of magnetic flux distribution in the air gap on a prototype which employs magnet rings with eight segments each with parallel magnetization. The axial force produced by the actuator was also measured and compared with the results obtained from numerical models. Although this analysis focused on a specific topology of cylindrical actuator, the observed effects on the topology could be extended to others in which surface-mounted permanent magnets are employed, including rotating electrical machines. PMID:25051032

Influence of segmentation of ring-shaped NdFeB magnets with parallel magnetization on cylindrical actuators.

PubMed

Eckert, Paulo Roberto; Goltz, Evandro Claiton; Flores Filho, Aly Ferreira

2014-07-21

This work analyses the effects of segmentation followed by parallel magnetization of ring-shaped NdFeB permanent magnets used in slotless cylindrical linear actuators. The main purpose of the work is to evaluate the effects of that segmentation on the performance of the actuator and to present a general overview of the influence of parallel magnetization by varying the number of segments and comparing the results with ideal radially magnetized rings. The analysis is first performed by modelling mathematically the radial and circumferential components of magnetization for both radial and parallel magnetizations, followed by an analysis carried out by means of the 3D finite element method. Results obtained from the models are validated by measuring radial and tangential components of magnetic flux distribution in the air gap on a prototype which employs magnet rings with eight segments each with parallel magnetization. The axial force produced by the actuator was also measured and compared with the results obtained from numerical models. Although this analysis focused on a specific topology of cylindrical actuator, the observed effects on the topology could be extended to others in which surface-mounted permanent magnets are employed, including rotating electrical machines.

Peptide Folding and Translocation Across the Water-Membrane Interface

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; Chang, Sherwood (Technical Monitor)

1997-01-01

The ability of small peptides to organize at aqueous interfaces was examined by performing a series of large-scale, molecular dynamics computer simulations of several peptides composed of two amino acids, nonpolar leucine (L) and polar glutamine (Q). The peptides differed in size and sequence of the amino acids. Studies on dipeptides LL, LQ, QL and QQ were extended to two heptamers, LQQLLQL and LQLQLQL, designed to maximize interfacial stability of an alpha-helix and a beta-strand, respectively, by exposing polar side chains to water and nonpolar side chains to a nonpolar phase. Finally, a transition of an undecamer, composed entirely of leucine residues, from a disordered structure in water to an alpha-helix in a nonpolar phase representing the interior of the membrane was investigated. Complete folding of a peptide in solution was accomplished for the first time in computer simulations. The simulations revealed several basic principles governing the sequence-dependent organization of peptides at interfaces. Short peptides tend to accumulate at interfaces and acquire ordered structures, providing that they have a proper sequence of polar and nonpolar amino acids. The dominant factor determining the interfacial structure of peptides is the hydrophobic effect, which is manifested at aqueous interfaces as a tendency for polar and nonpolar groups of the solute to segregate into the aqueous and nonpolar phases, respectively. If peptides consist of nonpolar residue's only, they become inserted into the nonpolar phase. As demonstrated by the example of the leucine undecamer, such peptides fold into an alpha-helix as they partition into the nonpolar medium. The folding proceeds through an intermediate, called 3-10-helix, which remains in equilibrium with the alpha-helix. Once in the nonpolar environment, the peptides can readily change their orientation with respect to the interface from parallel to perpendicular, especially in response to local electric fields. The ability of nonpolar peptides to modify both the structure and orientation with respect to the interface from parallel to perpendicular, especially in response to local electric fields. The ability of nonpolar peptides to modify both the structure and orientation with changing external conditions may have provided a simple mechanism of transmitting signals from the environment to the interior of a cell.

Parallel algorithms for the molecular conformation problem

NASA Astrophysics Data System (ADS)

Rajan, Kumar

Given a set of objects, and some of the pairwise distances between them, the problem of identifying the positions of the objects in the Euclidean space is referred to as the molecular conformation problem. This problem is known to be computationally difficult. One of the most important applications of this problem is the determination of the structure of molecules. In the case of molecular structure determination, usually only the lower and upper bounds on some of the interatomic distances are available. The process of obtaining a tighter set of bounds between all pairs of atoms, using the available interatomic distance bounds is referred to as bound-smoothing . One method for bound-smoothing is to use the limits imposed by the triangle inequality. The distance bounds so obtained can often be tightened further by applying the tetrangle inequality---the limits imposed on the six pairwise distances among a set of four atoms (instead of three for the triangle inequalities). The tetrangle inequality is expressed by the Cayley-Menger determinants. The sequential tetrangle-inequality bound-smoothing algorithm considers a quadruple of atoms at a time, and tightens the bounds on each of its six distances. The sequential algorithm is computationally expensive, and its application is limited to molecules with up to a few hundred atoms. Here, we conduct an experimental study of tetrangle-inequality bound-smoothing and reduce the sequential time by identifying the most computationally expensive portions of the process. We also present a simple criterion to determine which of the quadruples of atoms are likely to be tightened the most by tetrangle-inequality bound-smoothing. This test could be used to enhance the applicability of this process to large molecules. We map the problem of parallelizing tetrangle-inequality bound-smoothing to that of generating disjoint packing designs of a certain kind. We map this, in turn, to a regular-graph coloring problem, and present a simple, parallel algorithm for tetrangle-inequality bound-smoothing. We implement the parallel algorithm on the Intel Paragon X/PS, and apply it to real-life molecules. Our results show that with this parallel algorithm, tetrangle inequality can be applied to large molecules in a reasonable amount of time. We extend the regular graph to represent more general packing designs, and present a coloring algorithm for this graph. This can be used to generate constant-weight binary codes in parallel. Once a tighter set of distance bounds is obtained, the molecular conformation problem is usually formulated as a non-linear optimization problem, and a global optimization algorithm is then used to solve the problem. Here we present a parallel, deterministic algorithm for the optimization problem based on Interval Analysis. We implement our algorithm, using dynamic load balancing, on a network of Sun Ultra-Sparc workstations. Our experience with this algorithm shows that its application is limited to small instances of the molecular conformation problem, where the number of measured, pairwise distances is close to the maximum value. However, since the interval method eliminates a substantial portion of the initial search space very quickly, it can be used to prune the search space before any of the more efficient, nondeterministic methods can be applied.

SU-E-T-466: Implementation of An Extension Module for Dose Response Models in the TOPAS Monte Carlo Toolkit

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramos-Mendez, J; Faddegon, B; Perl, J

2015-06-15

Purpose: To develop and verify an extension to TOPAS for calculation of dose response models (TCP/NTCP). TOPAS wraps and extends Geant4. Methods: The TOPAS DICOM interface was extended to include structure contours, for subsequent calculation of DVH’s and TCP/NTCP. The following dose response models were implemented: Lyman-Kutcher-Burman (LKB), critical element (CE), population based critical volume (CV), parallel-serials, a sigmoid-based model of Niemierko for NTCP and TCP, and a Poisson-based model for TCP. For verification, results for the parallel-serial and Poisson models, with 6 MV x-ray dose distributions calculated with TOPAS and Pinnacle v9.2, were compared to data from the benchmarkmore » configuration of the AAPM Task Group 166 (TG166). We provide a benchmark configuration suitable for proton therapy along with results for the implementation of the Niemierko, CV and CE models. Results: The maximum difference in DVH calculated with Pinnacle and TOPAS was 2%. Differences between TG166 data and Monte Carlo calculations of up to 4.2%±6.1% were found for the parallel-serial model and up to 1.0%±0.7% for the Poisson model (including the uncertainty due to lack of knowledge of the point spacing in TG166). For CE, CV and Niemierko models, the discrepancies between the Pinnacle and TOPAS results are 74.5%, 34.8% and 52.1% when using 29.7 cGy point spacing, the differences being highly sensitive to dose spacing. On the other hand, with our proposed benchmark configuration, the largest differences were 12.05%±0.38%, 3.74%±1.6%, 1.57%±4.9% and 1.97%±4.6% for the CE, CV, Niemierko and LKB models, respectively. Conclusion: Several dose response models were successfully implemented with the extension module. Reference data was calculated for future benchmarking. Dose response calculated for the different models varied much more widely for the TG166 benchmark than for the proposed benchmark, which had much lower sensitivity to the choice of DVH dose points. This work was supported by National Cancer Institute Grant R01CA140735.« less

Multi-thread parallel algorithm for reconstructing 3D large-scale porous structures

NASA Astrophysics Data System (ADS)

Ju, Yang; Huang, Yaohui; Zheng, Jiangtao; Qian, Xu; Xie, Heping; Zhao, Xi

2017-04-01

Geomaterials inherently contain many discontinuous, multi-scale, geometrically irregular pores, forming a complex porous structure that governs their mechanical and transport properties. The development of an efficient reconstruction method for representing porous structures can significantly contribute toward providing a better understanding of the governing effects of porous structures on the properties of porous materials. In order to improve the efficiency of reconstructing large-scale porous structures, a multi-thread parallel scheme was incorporated into the simulated annealing reconstruction method. In the method, four correlation functions, which include the two-point probability function, the linear-path functions for the pore phase and the solid phase, and the fractal system function for the solid phase, were employed for better reproduction of the complex well-connected porous structures. In addition, a random sphere packing method and a self-developed pre-conditioning method were incorporated to cast the initial reconstructed model and select independent interchanging pairs for parallel multi-thread calculation, respectively. The accuracy of the proposed algorithm was evaluated by examining the similarity between the reconstructed structure and a prototype in terms of their geometrical, topological, and mechanical properties. Comparisons of the reconstruction efficiency of porous models with various scales indicated that the parallel multi-thread scheme significantly shortened the execution time for reconstruction of a large-scale well-connected porous model compared to a sequential single-thread procedure.

Singularity and workspace analysis of three isoconstrained parallel manipulators with schoenflies motion

NASA Astrophysics Data System (ADS)

Lee, Po-Chih; Lee, Jyh-Jone

2012-06-01

This paper presents the analysis of three parallel manipulators with Schoenflies-motion. Each parallel manipulator possesses two limbs in structure and the end-effector has three DOFs (degree of freedom) in the translational motion and one DOF in rotational motion about a given direction axis with respect to the world coordinate system. The three isoconstrained parallel manipulators have the structures denoted as C{u/u}UwHw-//-C{v/v}UwHw, CuR{u/u}Uhw-//-CvR{v/v}Uhw and CuPuUhw-//-CvPvUhw. The kinematic equations are first introduced for each manipulator. Then, Jacobian matrix, singularity, workspace, and performance index for each mechanism are subsequently derived and analysed for the first time. The results can be helpful for the engineers to evaluate such kind of parallel robots for possible application in industry where pick-and-place motion is required.

A Data Type for Efficient Representation of Other Data Types

NASA Technical Reports Server (NTRS)

James, Mark

2008-01-01

A self-organizing, monomorphic data type denoted a sequence has been conceived to address certain concerns that arise in programming parallel computers. A sequence in the present sense can be regarded abstractly as a vector, set, bag, queue, or other construct. Heretofore, in programming a parallel computer, it has been necessary for the programmer to state explicitly, at the outset, what parts of the program and the underlying data structures must be represented in parallel form. Not only is this requirement not optimal from the perspective of implementation; it entails an additional requirement that the programmer have intimate understanding of the underlying parallel structure. The present sequence data type overcomes both the implementation and parallel structure obstacles. In so doing, the sequence data type provides unified means by which the programmer can represent a data structure for natural and automatic decomposition to a parallel computing architecture. Sequences exhibit the behavioral and structural characteristics of vectors, but the underlying representations are automatically synthesized from combinations of programmers advice and execution use metrics. Sequences can vary bidirectionally between sparseness and density, making them excellent choices for many kinds of algorithms. The novelty and benefit of this behavior lies in the fact that it can relieve programmers of the details of implementations. The creation of a sequence enables decoupling of a conceptual representation from an implementation. The underlying representation of a sequence is a hybrid of representations composed of vectors, linked lists, connected blocks, and hash tables. The internal structure of a sequence can automatically change from time to time on the basis of how it is being used. Those portions of a sequence where elements have not been added or removed can be as efficient as vectors. As elements are inserted and removed in a given portion, then different methods are utilized to provide both an access and memory strategy that is optimized for that portion and the use to which it is put.

Monolithic Parallel Tandem Organic Photovoltaic Cell with Transparent Carbon Nanotube Interlayer

NASA Technical Reports Server (NTRS)

Tanaka, S.; Mielczarek, K.; Ovalle-Robles, R.; Wang, B.; Hsu, D.; Zakhidov, A. A.

2009-01-01

We demonstrate an organic photovoltaic cell with a monolithic tandem structure in parallel connection. Transparent multiwalled carbon nanotube sheets are used as an interlayer anode electrode for this parallel tandem. The characteristics of front and back cells are measured independently. The short circuit current density of the parallel tandem cell is larger than the currents of each individual cell. The wavelength dependence of photocurrent for the parallel tandem cell shows the superposition spectrum of the two spectral sensitivities of the front and back cells. The monolithic three-electrode photovoltaic cell indeed operates as a parallel tandem with improved efficiency.

Low-Altitude Satellite Measurements of Pulsating Auroral Electrons

NASA Technical Reports Server (NTRS)

Samara, M.; Michell, R. G.; Redmon, R. J.

2015-01-01

We present observations from the Defense Meteorological Satellite Program and Reimei satellites, where common-volume high-resolution ground-based auroral imaging data are available. These satellite overpasses of ground-based all-sky imagers reveal the specific features of the electron populations responsible for different types of pulsating aurora modulations. The energies causing the pulsating aurora mostly range from 3 keV to 20 keV but can at times extend up to 30 keV. The secondary, low-energy electrons (<1 keV) are diminished from the precipitating distribution when there are strong temporal variations in auroral intensity. There are often persistent spatial structures present inside regions of pulsating aurora, and in these regions there are secondary electrons in the precipitating populations. The reduction of secondary electrons is consistent with the strongly temporally varying pulsating aurora being associated with field-aligned currents and hence parallel potential drops of up to 1 kV.

Crystal structure of 5''-(4-chloro-benzyl-idene)-4'-(4-chloro-phen-yl)-1'-methyltri-spiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclo-hexane-3'',2'''-[1,3]dioxane]-2(1H),6''-dione.

PubMed

Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan

2015-11-01

In the title compound, C36H29Cl2NO4, two spiro links connect the methyl-substituted pyrrolidine ring to the ace-naphthyl-ene and cyclo-hexa-none rings. The cyclo-hexa-none ring is further connected to the dioxalane ring by a third spiro junction. The five-membered ring of the ace-naphthylen-1-one ring system adopts a flattened envelope conformation, with the ketonic C atom as the flap, whereas the dioxalane and pyrrolidine rings each have a twist conformation. The cyclo-hexenone ring assumes a boat conformation. An intra-molecular C-H⋯O hydrogen-bond inter-action is present. In the crystal, mol-ecules are linked by non-classical C-H⋯O hydrogen bonds, forming chains extending parallel to the a axis.

Electrolytic/fuel cell bundles and systems including a current collector in communication with an electrode thereof

DOEpatents

Hawkes, Grant L.; Herring, James S.; Stoots, Carl M.; O& #x27; Brien, James E.

2013-03-05

Electrolytic/fuel cell bundles and systems including such bundles include an electrically conductive current collector in communication with an anode or a cathode of each of a plurality of cells. A cross-sectional area of the current collector may vary in a direction generally parallel to a general direction of current flow through the current collector. The current collector may include a porous monolithic structure. At least one cell of the plurality of cells may include a current collector that surrounds an outer electrode of the cell and has at least six substantially planar exterior surfaces. The planar surfaces may extend along a length of the cell, and may abut against a substantially planar surface of a current collector of an adjacent cell. Methods for generating electricity and for performing electrolysis include flowing current through a conductive current collector having a varying cross-sectional area.

Expansion of Protein Farnesyltransferase Specificity Using “Tunable” Active Site Interactions

PubMed Central

Hougland, James L.; Gangopadhyay, Soumyashree A.; Fierke, Carol A.

2012-01-01

Post-translational modifications play essential roles in regulating protein structure and function. Protein farnesyltransferase (FTase) catalyzes the biologically relevant lipidation of up to several hundred cellular proteins. Site-directed mutagenesis of FTase coupled with peptide selectivity measurements demonstrates that molecular recognition is determined by a combination of multiple interactions. Targeted randomization of these interactions yields FTase variants with altered and, in some cases, bio-orthogonal selectivity. We demonstrate that FTase specificity can be “tuned” using a small number of active site contacts that play essential roles in discriminating against non-substrates in the wild-type enzyme. This tunable selectivity extends in vivo, with FTase variants enabling the creation of bioengineered parallel prenylation pathways with altered substrate selectivity within a cell. Engineered FTase variants provide a novel avenue for probing both the selectivity of prenylation pathway enzymes and the effects of prenylation pathway modifications on the cellular function of a protein. PMID:22992747

Paramagnetic resonance and susceptibility of ilmenite, FeTiO3 crystal

NASA Technical Reports Server (NTRS)

Mcdonald, P. F.; Parasiris, A.; Pandey, R. K.; Gries, B. L.; Kirk, W. P.

1991-01-01

Large high-purity single crystals of FeTiO3 with ilmenite structure have been grown from a stoichiometric melt of Fe2O3 and TiO2 under an inert atmosphere using the modified Czochralski technique. Susceptibility and X-band paramagnetic resonance studies have been performed. Susceptibility measurements indicate a Neel temperature of about 59 K. The paramagnetic resonance spectrum for magnetic field perpendicular to the crystal c axis consists of a portion of a single, very intense approximately Lorentzian absorption line with its peak at about 600 G and half width at half maximum almost 1200 G. The absorption extends to zero magnetic field. For magnetic field approximately parallel to the c axis, the paramagnetic absorption is much smaller and may be considered a superposition of two approximately Lorentzian line shapes. The magnetic resonance measurements indicate a weak temperature dependence and large angular anisotropy.

Equilibrium structure of the plasma sheet boundary layer-lobe interface

NASA Technical Reports Server (NTRS)

Romero, H.; Ganguli, G.; Palmadesso, P.; Dusenbery, P. B.

1990-01-01

Observations are presented which show that plasma parameters vary on a scale length smaller than the ion gyroradius at the interface between the plasma sheet boundary layer and the lobe. The Vlasov equation is used to investigate the properties of such a boundary layer. The existence, at the interface, of a density gradient whose scale length is smaller than the ion gyroradius implies that an electrostatic potential is established in order to maintain quasi-neutrality. Strongly sheared (scale lengths smaller than the ion gyroradius) perpendicular and parallel (to the ambient magnetic field) electron flows develop whose peak velocities are on the order of the electron thermal speed and which carry a net current. The free energy of the sheared flows can give rise to a broadband spectrum of electrostatic instabilities starting near the electron plasma frequency and extending below the lower hybrid frequency.

A Distributed Amplifier System for Bilayer Lipid Membrane (BLM) Arrays With Noise and Individual Offset Cancellation.

PubMed

Crescentini, Marco; Thei, Frederico; Bennati, Marco; Saha, Shimul; de Planque, Maurits R R; Morgan, Hywel; Tartagni, Marco

2015-06-01

Lipid bilayer membrane (BLM) arrays are required for high throughput analysis, for example drug screening or advanced DNA sequencing. Complex microfluidic devices are being developed but these are restricted in terms of array size and structure or have integrated electronic sensing with limited noise performance. We present a compact and scalable multichannel electrophysiology platform based on a hybrid approach that combines integrated state-of-the-art microelectronics with low-cost disposable fluidics providing a platform for high-quality parallel single ion channel recording. Specifically, we have developed a new integrated circuit amplifier based on a novel noise cancellation scheme that eliminates flicker noise derived from devices under test and amplifiers. The system is demonstrated through the simultaneous recording of ion channel activity from eight bilayer membranes. The platform is scalable and could be extended to much larger array sizes, limited only by electronic data decimation and communication capabilities.

Cross sectional TEM analysis of duplex HIPIMS and DC magnetron sputtered Mo and W doped carbon coatings

NASA Astrophysics Data System (ADS)

Sharp, J.; Castillo Muller, I.; Mandal, P.; Abbas, A.; West, G.; Rainforth, W. M.; Ehiasarian, A.; Hovsepian, P.

2015-10-01

A FIB lift-out sample was made from a wear-resistant carbon coating deposited by high power impulse magnetron sputtering (HIPIMS) with Mo and W. TEM analysis found columnar grains extending the whole ∼1800 nm thick film. Within the grains, the carbon was found to be organised into clusters showing some onion-like structure, with amorphous material between them; energy dispersive X-ray spectroscopy (EDS) found these clusters to be Mo- and W-rich in a later, thinner sample of the same material. Electron energy-loss spectroscopy (EELS) showed no difference in C-K edge, implying the bonding type to be the same in cluster and matrix. These clusters were arranged into stripes parallel to the film plane, of spacing 7-8 nm; there was a modulation in spacing between clusters within these stripes that produced a second, coarser set of striations of spacing ∼37 nm.

Vibrational Detection of Odorant Functional Groups by Drosophila melanogaster

PubMed Central

Maniati, Klio; Haralambous, Katherine-Joanne

2017-01-01

Abstract A remarkable feature of olfaction, and perhaps the hardest one to explain by shape-based molecular recognition, is the ability to detect the presence of functional groups in odorants, irrespective of molecular context. We previously showed that Drosophila trained to avoid deuterated odorants could respond to a molecule bearing a nitrile group, which shares the vibrational stretch frequency with the CD bond. Here, we reproduce and extend this finding by showing analogous olfactory responses of Drosophila to the chemically vastly different functional groups, thiols and boranes, that nevertheless possess a common vibration at 2600 cm−1. Furthermore, we show that Drosophila do not respond to a cyanohydrin structure that renders nitrile groups invisible to IR spectroscopy. We argue that the response of Drosophila to these odorants which parallels their perception in humans, supports the hypothesis that odor character is encoded in odorant molecular vibrations, not in the specific shape-based activation pattern of receptors. PMID:29094064