How localized is ``local?'' Efficiency vs. accuracy of O(N) domain decomposition in local orbital based all-electron electronic structure theory

NASA Astrophysics Data System (ADS)

Havu, Vile; Blum, Volker; Scheffler, Matthias

2007-03-01

Numeric atom-centered local orbitals (NAO) are efficient basis sets for all-electron electronic structure theory. The locality of NAO's can be exploited to render (in principle) all operations of the self-consistency cycle O(N). This is straightforward for 3D integrals using domain decomposition into spatially close subsets of integration points, enabling critical computational savings that are effective from ˜tens of atoms (no significant overhead for smaller systems) and make large systems (100s of atoms) computationally feasible. Using a new all-electron NAO-based code,^1 we investigate the quantitative impact of exploiting this locality on two distinct classes of systems: Large light-element molecules [Alanine-based polypeptide chains (Ala)n], and compact transition metal clusters. Strict NAO locality is achieved by imposing a cutoff potential with an onset radius rc, and exploited by appropriately shaped integration domains (subsets of integration points). Conventional tight rc<= 3å have no measurable accuracy impact in (Ala)n, but introduce inaccuracies of 20-30 meV/atom in Cun. The domain shape impacts the computational effort by only 10-20 % for reasonable rc. ^1 V. Blum, R. Gehrke, P. Havu, V. Havu, M. Scheffler, The FHI Ab Initio Molecular Simulations (aims) Project, Fritz-Haber-Institut, Berlin (2006).

Hypercube matrix computation task

NASA Technical Reports Server (NTRS)

Calalo, Ruel H.; Imbriale, William A.; Jacobi, Nathan; Liewer, Paulett C.; Lockhart, Thomas G.; Lyzenga, Gregory A.; Lyons, James R.; Manshadi, Farzin; Patterson, Jean E.

1988-01-01

A major objective of the Hypercube Matrix Computation effort at the Jet Propulsion Laboratory (JPL) is to investigate the applicability of a parallel computing architecture to the solution of large-scale electromagnetic scattering problems. Three scattering analysis codes are being implemented and assessed on a JPL/California Institute of Technology (Caltech) Mark 3 Hypercube. The codes, which utilize different underlying algorithms, give a means of evaluating the general applicability of this parallel architecture. The three analysis codes being implemented are a frequency domain method of moments code, a time domain finite difference code, and a frequency domain finite elements code. These analysis capabilities are being integrated into an electromagnetics interactive analysis workstation which can serve as a design tool for the construction of antennas and other radiating or scattering structures. The first two years of work on the Hypercube Matrix Computation effort is summarized. It includes both new developments and results as well as work previously reported in the Hypercube Matrix Computation Task: Final Report for 1986 to 1987 (JPL Publication 87-18).

Domain decomposition methods for the parallel computation of reacting flows

NASA Technical Reports Server (NTRS)

Keyes, David E.

1988-01-01

Domain decomposition is a natural route to parallel computing for partial differential equation solvers. Subdomains of which the original domain of definition is comprised are assigned to independent processors at the price of periodic coordination between processors to compute global parameters and maintain the requisite degree of continuity of the solution at the subdomain interfaces. In the domain-decomposed solution of steady multidimensional systems of PDEs by finite difference methods using a pseudo-transient version of Newton iteration, the only portion of the computation which generally stands in the way of efficient parallelization is the solution of the large, sparse linear systems arising at each Newton step. For some Jacobian matrices drawn from an actual two-dimensional reacting flow problem, comparisons are made between relaxation-based linear solvers and also preconditioned iterative methods of Conjugate Gradient and Chebyshev type, focusing attention on both iteration count and global inner product count. The generalized minimum residual method with block-ILU preconditioning is judged the best serial method among those considered, and parallel numerical experiments on the Encore Multimax demonstrate for it approximately 10-fold speedup on 16 processors.

Near-Optimal Guidance Method for Maximizing the Reachable Domain of Gliding Aircraft

NASA Astrophysics Data System (ADS)

Tsuchiya, Takeshi

This paper proposes a guidance method for gliding aircraft by using onboard computers to calculate a near-optimal trajectory in real-time, and thereby expanding the reachable domain. The results are applicable to advanced aircraft and future space transportation systems that require high safety. The calculation load of the optimal control problem that is used to maximize the reachable domain is too large for current computers to calculate in real-time. Thus the optimal control problem is divided into two problems: a gliding distance maximization problem in which the aircraft motion is limited to a vertical plane, and an optimal turning flight problem in a horizontal direction. First, the former problem is solved using a shooting method. It can be solved easily because its scale is smaller than that of the original problem, and because some of the features of the optimal solution are obtained in the first part of this paper. Next, in the latter problem, the optimal bank angle is computed from the solution of the former; this is an analytical computation, rather than an iterative computation. Finally, the reachable domain obtained from the proposed near-optimal guidance method is compared with that obtained from the original optimal control problem.

Development and Applications of a Modular Parallel Process for Large Scale Fluid/Structures Problems

NASA Technical Reports Server (NTRS)

Guruswamy, Guru P.; Kwak, Dochan (Technical Monitor)

2002-01-01

A modular process that can efficiently solve large scale multidisciplinary problems using massively parallel supercomputers is presented. The process integrates disciplines with diverse physical characteristics by retaining the efficiency of individual disciplines. Computational domain independence of individual disciplines is maintained using a meta programming approach. The process integrates disciplines without affecting the combined performance. Results are demonstrated for large scale aerospace problems on several supercomputers. The super scalability and portability of the approach is demonstrated on several parallel computers.

Exact coherent structures and chaotic dynamics in a model of cardiac tissue

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

Byrne, Greg; Marcotte, Christopher D.; Grigoriev, Roman O., E-mail: roman.grigoriev@physics.gatech.edu

Unstable nonchaotic solutions embedded in the chaotic attractor can provide significant new insight into chaotic dynamics of both low- and high-dimensional systems. In particular, in turbulent fluid flows, such unstable solutions are referred to as exact coherent structures (ECS) and play an important role in both initiating and sustaining turbulence. The nature of ECS and their role in organizing spatiotemporally chaotic dynamics, however, is reasonably well understood only for systems on relatively small spatial domains lacking continuous Euclidean symmetries. Construction of ECS on large domains and in the presence of continuous translational and/or rotational symmetries remains a challenge. This ismore » especially true for models of excitable media which display spiral turbulence and for which the standard approach to computing ECS completely breaks down. This paper uses the Karma model of cardiac tissue to illustrate a potential approach that could allow computing a new class of ECS on large domains of arbitrary shape by decomposing them into a patchwork of solutions on smaller domains, or tiles, which retain Euclidean symmetries locally.« less

Computation of Engine Noise Propagation and Scattering Off an Aircraft

NASA Technical Reports Server (NTRS)

Xu, J.; Stanescu, D.; Hussaini, M. Y.; Farassat, F.

2003-01-01

The paper presents a comparison of experimental noise data measured in flight on a two-engine business jet aircraft with Kulite microphones placed on the suction surface of the wing with computational results. Both a time-domain discontinuous Galerkin spectral method and a frequency-domain spectral element method are used to simulate the radiation of the dominant spinning mode from the engine and its reflection and scattering by the fuselage and the wing. Both methods are implemented in computer codes that use the distributed memory model to make use of large parallel architectures. The results show that trends of the noise field are well predicted by both methods.

Tunable resonance-domain diffraction gratings based on electrostrictive polymers.

PubMed

Axelrod, Ramon; Shacham-Diamand, Yosi; Golub, Michael A

2017-03-01

Critical combination of high diffraction efficiency and large diffraction angles can be delivered by resonance-domain diffractive optics with high aspect ratio and wavelength-scale grating periods. To advance from static to electrically tunable resonance-domain diffraction grating, we resorted to its replication onto 2-5 μm thick P(VDF-TrFE-CFE) electrostrictive ter-polymer membranes. Electromechanical and optical computer simulations provided higher than 90% diffraction efficiency, a large continuous deflection range exceeding 20°, and capabilities for adiabatic spatial modulation of the grating period and slant. A prototype of the tunable resonance-domain diffraction grating was fabricated in a soft-stamp thermal nanoimprinting process, characterized, optically tested, and provided experimental feasibility proof for the tunable sub-micron-period gratings on electrostrictive polymers.

Scalable parallel elastic-plastic finite element analysis using a quasi-Newton method with a balancing domain decomposition preconditioner

NASA Astrophysics Data System (ADS)

Yusa, Yasunori; Okada, Hiroshi; Yamada, Tomonori; Yoshimura, Shinobu

2018-04-01

A domain decomposition method for large-scale elastic-plastic problems is proposed. The proposed method is based on a quasi-Newton method in conjunction with a balancing domain decomposition preconditioner. The use of a quasi-Newton method overcomes two problems associated with the conventional domain decomposition method based on the Newton-Raphson method: (1) avoidance of a double-loop iteration algorithm, which generally has large computational complexity, and (2) consideration of the local concentration of nonlinear deformation, which is observed in elastic-plastic problems with stress concentration. Moreover, the application of a balancing domain decomposition preconditioner ensures scalability. Using the conventional and proposed domain decomposition methods, several numerical tests, including weak scaling tests, were performed. The convergence performance of the proposed method is comparable to that of the conventional method. In particular, in elastic-plastic analysis, the proposed method exhibits better convergence performance than the conventional method.

Adaptive subdomain modeling: A multi-analysis technique for ocean circulation models

NASA Astrophysics Data System (ADS)

Altuntas, Alper; Baugh, John

2017-07-01

Many coastal and ocean processes of interest operate over large temporal and geographical scales and require a substantial amount of computational resources, particularly when engineering design and failure scenarios are also considered. This study presents an adaptive multi-analysis technique that improves the efficiency of these computations when multiple alternatives are being simulated. The technique, called adaptive subdomain modeling, concurrently analyzes any number of child domains, with each instance corresponding to a unique design or failure scenario, in addition to a full-scale parent domain providing the boundary conditions for its children. To contain the altered hydrodynamics originating from the modifications, the spatial extent of each child domain is adaptively adjusted during runtime depending on the response of the model. The technique is incorporated in ADCIRC++, a re-implementation of the popular ADCIRC ocean circulation model with an updated software architecture designed to facilitate this adaptive behavior and to utilize concurrent executions of multiple domains. The results of our case studies confirm that the method substantially reduces computational effort while maintaining accuracy.

Time-domain seismic modeling in viscoelastic media for full waveform inversion on heterogeneous computing platforms with OpenCL

NASA Astrophysics Data System (ADS)

Fabien-Ouellet, Gabriel; Gloaguen, Erwan; Giroux, Bernard

2017-03-01

Full Waveform Inversion (FWI) aims at recovering the elastic parameters of the Earth by matching recordings of the ground motion with the direct solution of the wave equation. Modeling the wave propagation for realistic scenarios is computationally intensive, which limits the applicability of FWI. The current hardware evolution brings increasing parallel computing power that can speed up the computations in FWI. However, to take advantage of the diversity of parallel architectures presently available, new programming approaches are required. In this work, we explore the use of OpenCL to develop a portable code that can take advantage of the many parallel processor architectures now available. We present a program called SeisCL for 2D and 3D viscoelastic FWI in the time domain. The code computes the forward and adjoint wavefields using finite-difference and outputs the gradient of the misfit function given by the adjoint state method. To demonstrate the code portability on different architectures, the performance of SeisCL is tested on three different devices: Intel CPUs, NVidia GPUs and Intel Xeon PHI. Results show that the use of GPUs with OpenCL can speed up the computations by nearly two orders of magnitudes over a single threaded application on the CPU. Although OpenCL allows code portability, we show that some device-specific optimization is still required to get the best performance out of a specific architecture. Using OpenCL in conjunction with MPI allows the domain decomposition of large models on several devices located on different nodes of a cluster. For large enough models, the speedup of the domain decomposition varies quasi-linearly with the number of devices. Finally, we investigate two different approaches to compute the gradient by the adjoint state method and show the significant advantages of using OpenCL for FWI.

Large-scale frequency- and time-domain quantum entanglement over the optical frequency comb (Conference Presentation)

NASA Astrophysics Data System (ADS)

Pfister, Olivier

2017-05-01

When it comes to practical quantum computing, the two main challenges are circumventing decoherence (devastating quantum errors due to interactions with the environmental bath) and achieving scalability (as many qubits as needed for a real-life, game-changing computation). We show that using, in lieu of qubits, the "qumodes" represented by the resonant fields of the quantum optical frequency comb of an optical parametric oscillator allows one to create bona fide, large scale quantum computing processors, pre-entangled in a cluster state. We detail our recent demonstration of 60-qumode entanglement (out of an estimated 3000) and present an extension to combining this frequency-tagged with time-tagged entanglement, in order to generate an arbitrarily large, universal quantum computing processor.

Scalable High Performance Computing: Direct and Large-Eddy Turbulent Flow Simulations Using Massively Parallel Computers

NASA Technical Reports Server (NTRS)

Morgan, Philip E.

2004-01-01

This final report contains reports of research related to the tasks "Scalable High Performance Computing: Direct and Lark-Eddy Turbulent FLow Simulations Using Massively Parallel Computers" and "Devleop High-Performance Time-Domain Computational Electromagnetics Capability for RCS Prediction, Wave Propagation in Dispersive Media, and Dual-Use Applications. The discussion of Scalable High Performance Computing reports on three objectives: validate, access scalability, and apply two parallel flow solvers for three-dimensional Navier-Stokes flows; develop and validate a high-order parallel solver for Direct Numerical Simulations (DNS) and Large Eddy Simulation (LES) problems; and Investigate and develop a high-order Reynolds averaged Navier-Stokes turbulence model. The discussion of High-Performance Time-Domain Computational Electromagnetics reports on five objectives: enhancement of an electromagnetics code (CHARGE) to be able to effectively model antenna problems; utilize lessons learned in high-order/spectral solution of swirling 3D jets to apply to solving electromagnetics project; transition a high-order fluids code, FDL3DI, to be able to solve Maxwell's Equations using compact-differencing; develop and demonstrate improved radiation absorbing boundary conditions for high-order CEM; and extend high-order CEM solver to address variable material properties. The report also contains a review of work done by the systems engineer.

A Fourier-based total-field/scattered-field technique for three-dimensional broadband simulations of elastic targets near a water-sand interface.

PubMed

Shao, Yu; Wang, Shumin

2016-12-01

The numerical simulation of acoustic scattering from elastic objects near a water-sand interface is critical to underwater target identification. Frequency-domain methods are computationally expensive, especially for large-scale broadband problems. A numerical technique is proposed to enable the efficient use of finite-difference time-domain method for broadband simulations. By incorporating a total-field/scattered-field boundary, the simulation domain is restricted inside a tightly bounded region. The incident field is further synthesized by the Fourier transform for both subcritical and supercritical incidences. Finally, the scattered far field is computed using a half-space Green's function. Numerical examples are further provided to demonstrate the accuracy and efficiency of the proposed technique.

Identifying the impact of G-quadruplexes on Affymetrix 3' arrays using cloud computing.

PubMed

Memon, Farhat N; Owen, Anne M; Sanchez-Graillet, Olivia; Upton, Graham J G; Harrison, Andrew P

2010-01-15

A tetramer quadruplex structure is formed by four parallel strands of DNA/ RNA containing runs of guanine. These quadruplexes are able to form because guanine can Hoogsteen hydrogen bond to other guanines, and a tetrad of guanines can form a stable arrangement. Recently we have discovered that probes on Affymetrix GeneChips that contain runs of guanine do not measure gene expression reliably. We associate this finding with the likelihood that quadruplexes are forming on the surface of GeneChips. In order to cope with the rapidly expanding size of GeneChip array datasets in the public domain, we are exploring the use of cloud computing to replicate our experiments on 3' arrays to look at the effect of the location of G-spots (runs of guanines). Cloud computing is a recently introduced high-performance solution that takes advantage of the computational infrastructure of large organisations such as Amazon and Google. We expect that cloud computing will become widely adopted because it enables bioinformaticians to avoid capital expenditure on expensive computing resources and to only pay a cloud computing provider for what is used. Moreover, as well as financial efficiency, cloud computing is an ecologically-friendly technology, it enables efficient data-sharing and we expect it to be faster for development purposes. Here we propose the advantageous use of cloud computing to perform a large data-mining analysis of public domain 3' arrays.

Cloud Computing for Complex Performance Codes.

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

Appel, Gordon John; Hadgu, Teklu; Klein, Brandon Thorin

This report describes the use of cloud computing services for running complex public domain performance assessment problems. The work consisted of two phases: Phase 1 was to demonstrate complex codes, on several differently configured servers, could run and compute trivial small scale problems in a commercial cloud infrastructure. Phase 2 focused on proving non-trivial large scale problems could be computed in the commercial cloud environment. The cloud computing effort was successfully applied using codes of interest to the geohydrology and nuclear waste disposal modeling community.

PLATSIM: An efficient linear simulation and analysis package for large-order flexible systems

NASA Technical Reports Server (NTRS)

Maghami, Periman; Kenny, Sean P.; Giesy, Daniel P.

1995-01-01

PLATSIM is a software package designed to provide efficient time and frequency domain analysis of large-order generic space platforms implemented with any linear time-invariant control system. Time domain analysis provides simulations of the overall spacecraft response levels due to either onboard or external disturbances. The time domain results can then be processed by the jitter analysis module to assess the spacecraft's pointing performance in a computationally efficient manner. The resulting jitter analysis algorithms have produced an increase in speed of several orders of magnitude over the brute force approach of sweeping minima and maxima. Frequency domain analysis produces frequency response functions for uncontrolled and controlled platform configurations. The latter represents an enabling technology for large-order flexible systems. PLATSIM uses a sparse matrix formulation for the spacecraft dynamics model which makes both the time and frequency domain operations quite efficient, particularly when a large number of modes are required to capture the true dynamics of the spacecraft. The package is written in MATLAB script language. A graphical user interface (GUI) is included in the PLATSIM software package. This GUI uses MATLAB's Handle graphics to provide a convenient way for setting simulation and analysis parameters.

A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

DOE PAGES

Yang, L. H.; Brooks III, E. D.; Belak, J.

1992-01-01

A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

Terascale Optimal PDE Simulations (TOPS) Center

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

Professor Olof B. Widlund

2007-07-09

Our work has focused on the development and analysis of domain decomposition algorithms for a variety of problems arising in continuum mechanics modeling. In particular, we have extended and analyzed FETI-DP and BDDC algorithms; these iterative solvers were first introduced and studied by Charbel Farhat and his collaborators, see [11, 45, 12], and by Clark Dohrmann of SANDIA, Albuquerque, see [43, 2, 1], respectively. These two closely related families of methods are of particular interest since they are used more extensively than other iterative substructuring methods to solve very large and difficult problems. Thus, the FETI algorithms are part ofmore » the SALINAS system developed by the SANDIA National Laboratories for very large scale computations, and as already noted, BDDC was first developed by a SANDIA scientist, Dr. Clark Dohrmann. The FETI algorithms are also making inroads in commercial engineering software systems. We also note that the analysis of these algorithms poses very real mathematical challenges. The success in developing this theory has, in several instances, led to significant improvements in the performance of these algorithms. A very desirable feature of these iterative substructuring and other domain decomposition algorithms is that they respect the memory hierarchy of modern parallel and distributed computing systems, which is essential for approaching peak floating point performance. The development of improved methods, together with more powerful computer systems, is making it possible to carry out simulations in three dimensions, with quite high resolution, relatively easily. This work is supported by high quality software systems, such as Argonne's PETSc library, which facilitates code development as well as the access to a variety of parallel and distributed computer systems. The success in finding scalable and robust domain decomposition algorithms for very large number of processors and very large finite element problems is, e.g., illustrated in [24, 25, 26]. This work is based on [29, 31]. Our work over these five and half years has, in our opinion, helped advance the knowledge of domain decomposition methods significantly. We see these methods as providing valuable alternatives to other iterative methods, in particular, those based on multi-grid. In our opinion, our accomplishments also match the goals of the TOPS project quite closely.« less

Fast time- and frequency-domain finite-element methods for electromagnetic analysis

NASA Astrophysics Data System (ADS)

Lee, Woochan

Fast electromagnetic analysis in time and frequency domain is of critical importance to the design of integrated circuits (IC) and other advanced engineering products and systems. Many IC structures constitute a very large scale problem in modeling and simulation, the size of which also continuously grows with the advancement of the processing technology. This results in numerical problems beyond the reach of existing most powerful computational resources. Different from many other engineering problems, the structure of most ICs is special in the sense that its geometry is of Manhattan type and its dielectrics are layered. Hence, it is important to develop structure-aware algorithms that take advantage of the structure specialties to speed up the computation. In addition, among existing time-domain methods, explicit methods can avoid solving a matrix equation. However, their time step is traditionally restricted by the space step for ensuring the stability of a time-domain simulation. Therefore, making explicit time-domain methods unconditionally stable is important to accelerate the computation. In addition to time-domain methods, frequency-domain methods have suffered from an indefinite system that makes an iterative solution difficult to converge fast. The first contribution of this work is a fast time-domain finite-element algorithm for the analysis and design of very large-scale on-chip circuits. The structure specialty of on-chip circuits such as Manhattan geometry and layered permittivity is preserved in the proposed algorithm. As a result, the large-scale matrix solution encountered in the 3-D circuit analysis is turned into a simple scaling of the solution of a small 1-D matrix, which can be obtained in linear (optimal) complexity with negligible cost. Furthermore, the time step size is not sacrificed, and the total number of time steps to be simulated is also significantly reduced, thus achieving a total cost reduction in CPU time. The second contribution is a new method for making an explicit time-domain finite-element method (TDFEM) unconditionally stable for general electromagnetic analysis. In this method, for a given time step, we find the unstable modes that are the root cause of instability, and deduct them directly from the system matrix resulting from a TDFEM based analysis. As a result, an explicit TDFEM simulation is made stable for an arbitrarily large time step irrespective of the space step. The third contribution is a new method for full-wave applications from low to very high frequencies in a TDFEM based on matrix exponential. In this method, we directly deduct the eigenmodes having large eigenvalues from the system matrix, thus achieving a significantly increased time step in the matrix exponential based TDFEM. The fourth contribution is a new method for transforming the indefinite system matrix of a frequency-domain FEM to a symmetric positive definite one. We deduct non-positive definite component directly from the system matrix resulting from a frequency-domain FEM-based analysis. The resulting new representation of the finite-element operator ensures an iterative solution to converge in a small number of iterations. We then add back the non-positive definite component to synthesize the original solution with negligible cost.

Intermediate Palomar Transient Factory: Realtime Image Subtraction Pipeline

DOE PAGES

Cao, Yi; Nugent, Peter E.; Kasliwal, Mansi M.

2016-09-28

A fast-turnaround pipeline for realtime data reduction plays an essential role in discovering and permitting followup observations to young supernovae and fast-evolving transients in modern time-domain surveys. In this paper, we present the realtime image subtraction pipeline in the intermediate Palomar Transient Factory. By using highperformance computing, efficient databases, and machine-learning algorithms, this pipeline manages to reliably deliver transient candidates within 10 minutes of images being taken. Our experience in using high-performance computing resources to process big data in astronomy serves as a trailblazer to dealing with data from large-scale time-domain facilities in the near future.

Intermediate Palomar Transient Factory: Realtime Image Subtraction Pipeline

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

Cao, Yi; Nugent, Peter E.; Kasliwal, Mansi M.

A fast-turnaround pipeline for realtime data reduction plays an essential role in discovering and permitting followup observations to young supernovae and fast-evolving transients in modern time-domain surveys. In this paper, we present the realtime image subtraction pipeline in the intermediate Palomar Transient Factory. By using highperformance computing, efficient databases, and machine-learning algorithms, this pipeline manages to reliably deliver transient candidates within 10 minutes of images being taken. Our experience in using high-performance computing resources to process big data in astronomy serves as a trailblazer to dealing with data from large-scale time-domain facilities in the near future.

An impulsive receptance technique for the time domain computation of the vibration of a whole aero-engine model with nonlinear bearings

NASA Astrophysics Data System (ADS)

Hai, Pham Minh; Bonello, Philip

2008-12-01

The direct study of the vibration of real engine structures with nonlinear bearings, particularly aero-engines, has been severely limited by the fact that current nonlinear computational techniques are not well-suited for complex large-order systems. This paper introduces a novel implicit "impulsive receptance method" (IRM) for the time domain analysis of such structures. The IRM's computational efficiency is largely immune to the number of modes used and dependent only on the number of nonlinear elements. This means that, apart from retaining numerical accuracy, a much more physically accurate solution is achievable within a short timeframe. Simulation tests on a realistically sized representative twin-spool aero-engine showed that the new method was around 40 times faster than a conventional implicit integration scheme. Preliminary results for a given rotor unbalance distribution revealed the varying degree of journal lift, orbit size and shape at the example engine's squeeze-film damper bearings, and the effect of end-sealing at these bearings.

Experiences with Probabilistic Analysis Applied to Controlled Systems

NASA Technical Reports Server (NTRS)

Kenny, Sean P.; Giesy, Daniel P.

2004-01-01

This paper presents a semi-analytic method for computing frequency dependent means, variances, and failure probabilities for arbitrarily large-order closed-loop dynamical systems possessing a single uncertain parameter or with multiple highly correlated uncertain parameters. The approach will be shown to not suffer from the same computational challenges associated with computing failure probabilities using conventional FORM/SORM techniques. The approach is demonstrated by computing the probabilistic frequency domain performance of an optimal feed-forward disturbance rejection scheme.

A fast parallel 3D Poisson solver with longitudinal periodic and transverse open boundary conditions for space-charge simulations

NASA Astrophysics Data System (ADS)

Qiang, Ji

2017-10-01

A three-dimensional (3D) Poisson solver with longitudinal periodic and transverse open boundary conditions can have important applications in beam physics of particle accelerators. In this paper, we present a fast efficient method to solve the Poisson equation using a spectral finite-difference method. This method uses a computational domain that contains the charged particle beam only and has a computational complexity of O(Nu(logNmode)) , where Nu is the total number of unknowns and Nmode is the maximum number of longitudinal or azimuthal modes. This saves both the computational time and the memory usage of using an artificial boundary condition in a large extended computational domain. The new 3D Poisson solver is parallelized using a message passing interface (MPI) on multi-processor computers and shows a reasonable parallel performance up to hundreds of processor cores.

Good coupling for the multiscale patch scheme on systems with microscale heterogeneity

NASA Astrophysics Data System (ADS)

Bunder, J. E.; Roberts, A. J.; Kevrekidis, I. G.

2017-05-01

Computational simulation of microscale detailed systems is frequently only feasible over spatial domains much smaller than the macroscale of interest. The 'equation-free' methodology couples many small patches of microscale computations across space to empower efficient computational simulation over macroscale domains of interest. Motivated by molecular or agent simulations, we analyse the performance of various coupling schemes for patches when the microscale is inherently 'rough'. As a canonical problem in this universality class, we systematically analyse the case of heterogeneous diffusion on a lattice. Computer algebra explores how the dynamics of coupled patches predict the large scale emergent macroscale dynamics of the computational scheme. We determine good design for the coupling of patches by comparing the macroscale predictions from patch dynamics with the emergent macroscale on the entire domain, thus minimising the computational error of the multiscale modelling. The minimal error on the macroscale is obtained when the coupling utilises averaging regions which are between a third and a half of the patch. Moreover, when the symmetry of the inter-patch coupling matches that of the underlying microscale structure, patch dynamics predicts the desired macroscale dynamics to any specified order of error. The results confirm that the patch scheme is useful for macroscale computational simulation of a range of systems with microscale heterogeneity.

Computational Analysis of Epidermal Growth Factor Receptor Mutations Predicts Differential Drug Sensitivity Profiles toward Kinase Inhibitors.

PubMed

Akula, Sravani; Kamasani, Swapna; Sivan, Sree Kanth; Manga, Vijjulatha; Vudem, Dashavantha Reddy; Kancha, Rama Krishna

2018-05-01

A significant proportion of patients with lung cancer carry mutations in the EGFR kinase domain. The presence of a deletion mutation in exon 19 or L858R point mutation in the EGFR kinase domain has been shown to cause enhanced efficacy of inhibitor treatment in patients with NSCLC. Several less frequent (uncommon) mutations in the EGFR kinase domain with potential implications in treatment response have also been reported. The role of a limited number of uncommon mutations in drug sensitivity was experimentally verified. However, a huge number of these mutations remain uncharacterized for inhibitor sensitivity or resistance. A large-scale computational analysis of clinically reported 298 point mutants of EGFR kinase domain has been performed, and drug sensitivity profiles for each mutant toward seven kinase inhibitors has been determined by molecular docking. In addition, the relative inhibitor binding affinity toward each drug as compared with that of adenosine triphosphate was calculated for each mutant. The inhibitor sensitivity profiles predicted in this study for a set of previously characterized mutants correlated well with the published clinical, experimental, and computational data. Both the single and compound mutations displayed differential inhibitor sensitivity toward first- and next-generation kinase inhibitors. The present study provides predicted drug sensitivity profiles for a large panel of uncommon EGFR mutations toward multiple inhibitors, which may help clinicians in deciding mutant-specific treatment strategies. Copyright © 2018 International Association for the Study of Lung Cancer. Published by Elsevier Inc. All rights reserved.

Demands of Social Change as a Function of the Political Context, Institutional Filters, and Psychosocial Resources

ERIC Educational Resources Information Center

Tomasik, Martin J.; Silbereisen, Rainer K.

2009-01-01

Individually experienced demands of current social change in the domains of work and family were assessed in a large sample of adults from two Western and two Eastern federal states of Germany. For each domain of life, a cumulated index was computed representing the load with highly endorsed demands and this was compared across political regions,…

A Zonal Approach for Prediction of Jet Noise

NASA Technical Reports Server (NTRS)

Shih, S. H.; Hixon, D. R.; Mankbadi, Reda R.

1995-01-01

A zonal approach for direct computation of sound generation and propagation from a supersonic jet is investigated. The present work splits the computational domain into a nonlinear, acoustic-source regime and a linear acoustic wave propagation regime. In the nonlinear regime, the unsteady flow is governed by the large-scale equations, which are the filtered compressible Navier-Stokes equations. In the linear acoustic regime, the sound wave propagation is described by the linearized Euler equations. Computational results are presented for a supersonic jet at M = 2. 1. It is demonstrated that no spurious modes are generated in the matching region and the computational expense is reduced substantially as opposed to fully large-scale simulation.

Reactor Dosimetry Applications Using RAPTOR-M3G:. a New Parallel 3-D Radiation Transport Code

NASA Astrophysics Data System (ADS)

Longoni, Gianluca; Anderson, Stanwood L.

2009-08-01

The numerical solution of the Linearized Boltzmann Equation (LBE) via the Discrete Ordinates method (SN) requires extensive computational resources for large 3-D neutron and gamma transport applications due to the concurrent discretization of the angular, spatial, and energy domains. This paper will discuss the development RAPTOR-M3G (RApid Parallel Transport Of Radiation - Multiple 3D Geometries), a new 3-D parallel radiation transport code, and its application to the calculation of ex-vessel neutron dosimetry responses in the cavity of a commercial 2-loop Pressurized Water Reactor (PWR). RAPTOR-M3G is based domain decomposition algorithms, where the spatial and angular domains are allocated and processed on multi-processor computer architectures. As compared to traditional single-processor applications, this approach reduces the computational load as well as the memory requirement per processor, yielding an efficient solution methodology for large 3-D problems. Measured neutron dosimetry responses in the reactor cavity air gap will be compared to the RAPTOR-M3G predictions. This paper is organized as follows: Section 1 discusses the RAPTOR-M3G methodology; Section 2 describes the 2-loop PWR model and the numerical results obtained. Section 3 addresses the parallel performance of the code, and Section 4 concludes this paper with final remarks and future work.

An Examination of Parameters Affecting Large Eddy Simulations of Flow Past a Square Cylinder

NASA Technical Reports Server (NTRS)

Mankbadi, M. R.; Georgiadis, N. J.

2014-01-01

Separated flow over a bluff body is analyzed via large eddy simulations. The turbulent flow around a square cylinder features a variety of complex flow phenomena such as highly unsteady vortical structures, reverse flow in the near wall region, and wake turbulence. The formation of spanwise vortices is often times artificially suppressed in computations by either insufficient depth or a coarse spanwise resolution. As the resolution is refined and the domain extended, the artificial turbulent energy exchange between spanwise and streamwise turbulence is eliminated within the wake region. A parametric study is performed highlighting the effects of spanwise vortices where the spanwise computational domain's resolution and depth are varied. For Re=22,000, the mean and turbulent statistics computed from the numerical large eddy simulations (NLES) are in good agreement with experimental data. Von-Karman shedding is observed in the wake of the cylinder. Mesh independence is illustrated by comparing a mesh resolution of 2 million to 16 million. Sensitivities to time stepping were minimized and sampling frequency sensitivities were nonpresent. While increasing the spanwise depth and resolution can be costly, this practice was found to be necessary to eliminating the artificial turbulent energy exchange.

Iterative load-balancing method with multigrid level relaxation for particle simulation with short-range interactions

NASA Astrophysics Data System (ADS)

Furuichi, Mikito; Nishiura, Daisuke

2017-10-01

We developed dynamic load-balancing algorithms for Particle Simulation Methods (PSM) involving short-range interactions, such as Smoothed Particle Hydrodynamics (SPH), Moving Particle Semi-implicit method (MPS), and Discrete Element method (DEM). These are needed to handle billions of particles modeled in large distributed-memory computer systems. Our method utilizes flexible orthogonal domain decomposition, allowing the sub-domain boundaries in the column to be different for each row. The imbalances in the execution time between parallel logical processes are treated as a nonlinear residual. Load-balancing is achieved by minimizing the residual within the framework of an iterative nonlinear solver, combined with a multigrid technique in the local smoother. Our iterative method is suitable for adjusting the sub-domain frequently by monitoring the performance of each computational process because it is computationally cheaper in terms of communication and memory costs than non-iterative methods. Numerical tests demonstrated the ability of our approach to handle workload imbalances arising from a non-uniform particle distribution, differences in particle types, or heterogeneous computer architecture which was difficult with previously proposed methods. We analyzed the parallel efficiency and scalability of our method using Earth simulator and K-computer supercomputer systems.

Studying an Eulerian Computer Model on Different High-performance Computer Platforms and Some Applications

NASA Astrophysics Data System (ADS)

Georgiev, K.; Zlatev, Z.

2010-11-01

The Danish Eulerian Model (DEM) is an Eulerian model for studying the transport of air pollutants on large scale. Originally, the model was developed at the National Environmental Research Institute of Denmark. The model computational domain covers Europe and some neighbour parts belong to the Atlantic Ocean, Asia and Africa. If DEM model is to be applied by using fine grids, then its discretization leads to a huge computational problem. This implies that such a model as DEM must be run only on high-performance computer architectures. The implementation and tuning of such a complex large-scale model on each different computer is a non-trivial task. Here, some comparison results of running of this model on different kind of vector (CRAY C92A, Fujitsu, etc.), parallel computers with distributed memory (IBM SP, CRAY T3E, Beowulf clusters, Macintosh G4 clusters, etc.), parallel computers with shared memory (SGI Origin, SUN, etc.) and parallel computers with two levels of parallelism (IBM SMP, IBM BlueGene/P, clusters of multiprocessor nodes, etc.) will be presented. The main idea in the parallel version of DEM is domain partitioning approach. Discussions according to the effective use of the cache and hierarchical memories of the modern computers as well as the performance, speed-ups and efficiency achieved will be done. The parallel code of DEM, created by using MPI standard library, appears to be highly portable and shows good efficiency and scalability on different kind of vector and parallel computers. Some important applications of the computer model output are presented in short.

A novel potential/viscous flow coupling technique for computing helicopter flow fields

NASA Technical Reports Server (NTRS)

Summa, J. Michael; Strash, Daniel J.; Yoo, Sungyul

1993-01-01

The primary objective of this work was to demonstrate the feasibility of a new potential/viscous flow coupling procedure for reducing computational effort while maintaining solution accuracy. This closed-loop, overlapped velocity-coupling concept has been developed in a new two-dimensional code, ZAP2D (Zonal Aerodynamics Program - 2D), a three-dimensional code for wing analysis, ZAP3D (Zonal Aerodynamics Program - 3D), and a three-dimensional code for isolated helicopter rotors in hover, ZAPR3D (Zonal Aerodynamics Program for Rotors - 3D). Comparisons with large domain ARC3D solutions and with experimental data for a NACA 0012 airfoil have shown that the required domain size can be reduced to a few tenths of a percent chord for the low Mach and low angle of attack cases and to less than 2-5 chords for the high Mach and high angle of attack cases while maintaining solution accuracies to within a few percent. This represents CPU time reductions by a factor of 2-4 compared with ARC2D. The current ZAP3D calculation for a rectangular plan-form wing of aspect ratio 5 with an outer domain radius of about 1.2 chords represents a speed-up in CPU time over the ARC3D large domain calculation by about a factor of 2.5 while maintaining solution accuracies to within a few percent. A ZAPR3D simulation for a two-bladed rotor in hover with a reduced grid domain of about two chord lengths was able to capture the wake effects and compared accurately with the experimental pressure data. Further development is required in order to substantiate the promise of computational improvements due to the ZAPR3D coupling concept.

Parallel implementation of the particle simulation method with dynamic load balancing: Toward realistic geodynamical simulation

NASA Astrophysics Data System (ADS)

Furuichi, M.; Nishiura, D.

2015-12-01

Fully Lagrangian methods such as Smoothed Particle Hydrodynamics (SPH) and Discrete Element Method (DEM) have been widely used to solve the continuum and particles motions in the computational geodynamics field. These mesh-free methods are suitable for the problems with the complex geometry and boundary. In addition, their Lagrangian nature allows non-diffusive advection useful for tracking history dependent properties (e.g. rheology) of the material. These potential advantages over the mesh-based methods offer effective numerical applications to the geophysical flow and tectonic processes, which are for example, tsunami with free surface and floating body, magma intrusion with fracture of rock, and shear zone pattern generation of granular deformation. In order to investigate such geodynamical problems with the particle based methods, over millions to billion particles are required for the realistic simulation. Parallel computing is therefore important for handling such huge computational cost. An efficient parallel implementation of SPH and DEM methods is however known to be difficult especially for the distributed-memory architecture. Lagrangian methods inherently show workload imbalance problem for parallelization with the fixed domain in space, because particles move around and workloads change during the simulation. Therefore dynamic load balance is key technique to perform the large scale SPH and DEM simulation. In this work, we present the parallel implementation technique of SPH and DEM method utilizing dynamic load balancing algorithms toward the high resolution simulation over large domain using the massively parallel super computer system. Our method utilizes the imbalances of the executed time of each MPI process as the nonlinear term of parallel domain decomposition and minimizes them with the Newton like iteration method. In order to perform flexible domain decomposition in space, the slice-grid algorithm is used. Numerical tests show that our approach is suitable for solving the particles with different calculation costs (e.g. boundary particles) as well as the heterogeneous computer architecture. We analyze the parallel efficiency and scalability on the super computer systems (K-computer, Earth simulator 3, etc.).

Lambda Data Grid: Communications Architecture in Support of Grid Computing

DTIC Science & Technology

2006-12-21

number of paradigm shifts in the 20th century, including the growth of large geographically dispersed teams and the use of simulations and computational...get results. The work in this thesis automates the orchestration of networks with other resources, better utilizing all resources in a time efficient...domains, over transatlantic links in around minute. The main goal of this thesis is to build a new grid-computing paradigm that fully harnesses the

Using Molecular Dynamics Simulations as an Aid in the Prediction of Domain Swapping of Computationally Designed Protein Variants.

PubMed

Mou, Yun; Huang, Po-Ssu; Thomas, Leonard M; Mayo, Stephen L

2015-08-14

In standard implementations of computational protein design, a positive-design approach is used to predict sequences that will be stable on a given backbone structure. Possible competing states are typically not considered, primarily because appropriate structural models are not available. One potential competing state, the domain-swapped dimer, is especially compelling because it is often nearly identical with its monomeric counterpart, differing by just a few mutations in a hinge region. Molecular dynamics (MD) simulations provide a computational method to sample different conformational states of a structure. Here, we tested whether MD simulations could be used as a post-design screening tool to identify sequence mutations leading to domain-swapped dimers. We hypothesized that a successful computationally designed sequence would have backbone structure and dynamics characteristics similar to that of the input structure and that, in contrast, domain-swapped dimers would exhibit increased backbone flexibility and/or altered structure in the hinge-loop region to accommodate the large conformational change required for domain swapping. While attempting to engineer a homodimer from a 51-amino-acid fragment of the monomeric protein engrailed homeodomain (ENH), we had instead generated a domain-swapped dimer (ENH_DsD). MD simulations on these proteins showed increased B-factors derived from MD simulation in the hinge loop of the ENH_DsD domain-swapped dimer relative to monomeric ENH. Two point mutants of ENH_DsD designed to recover the monomeric fold were then tested with an MD simulation protocol. The MD simulations suggested that one of these mutants would adopt the target monomeric structure, which was subsequently confirmed by X-ray crystallography. Copyright © 2015. Published by Elsevier Ltd.

Topographical Organization of Attentional, Social, and Memory Processes in the Human Temporoparietal Cortex123

PubMed Central

Webb, Taylor W.; Kelly, Yin T.; Graziano, Michael S. A.

2016-01-01

Abstract The temporoparietal junction (TPJ) is activated in association with a large range of functions, including social cognition, episodic memory retrieval, and attentional reorienting. An ongoing debate is whether the TPJ performs an overarching, domain-general computation, or whether functions reside in domain-specific subdivisions. We scanned subjects with fMRI during five tasks known to activate the TPJ, probing social, attentional, and memory functions, and used data-driven parcellation (independent component analysis) to isolate task-related functional processes in the bilateral TPJ. We found that one dorsal component in the right TPJ, which was connected with the frontoparietal control network, was activated in all of the tasks. Other TPJ subregions were specific for attentional reorienting, oddball target detection, or social attribution of belief. The TPJ components that participated in attentional reorienting and oddball target detection appeared spatially separated, but both were connected with the ventral attention network. The TPJ component that participated in the theory-of-mind task was part of the default-mode network. Further, we found that the BOLD response in the domain-general dorsal component had a longer latency than responses in the domain-specific components, suggesting an involvement in distinct, perhaps postperceptual, computations. These findings suggest that the TPJ performs both domain-general and domain-specific computations that reside within spatially distinct functional components. PMID:27280153

Efficient and Extensible Quasi-Explicit Modular Nonlinear Multiscale Battery Model: GH-MSMD

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

Kim, Gi-Heon; Smith, Kandler; Lawrence-Simon, Jake

Complex physics and long computation time hinder the adoption of computer aided engineering models in the design of large-format battery cells and systems. A modular, efficient battery simulation model -- the multiscale multidomain (MSMD) model -- was previously introduced to aid the scale-up of Li-ion material and electrode designs to complete cell and pack designs, capturing electrochemical interplay with 3-D electronic current pathways and thermal response. Here, this paper enhances the computational efficiency of the MSMD model using a separation of time-scales principle to decompose model field variables. The decomposition provides a quasi-explicit linkage between the multiple length-scale domains andmore » thus reduces time-consuming nested iteration when solving model equations across multiple domains. In addition to particle-, electrode- and cell-length scales treated in the previous work, the present formulation extends to bus bar- and multi-cell module-length scales. We provide example simulations for several variants of GH electrode-domain models.« less

Efficient and Extensible Quasi-Explicit Modular Nonlinear Multiscale Battery Model: GH-MSMD

DOE PAGES

Kim, Gi-Heon; Smith, Kandler; Lawrence-Simon, Jake; ...

2017-03-24

Complex physics and long computation time hinder the adoption of computer aided engineering models in the design of large-format battery cells and systems. A modular, efficient battery simulation model -- the multiscale multidomain (MSMD) model -- was previously introduced to aid the scale-up of Li-ion material and electrode designs to complete cell and pack designs, capturing electrochemical interplay with 3-D electronic current pathways and thermal response. Here, this paper enhances the computational efficiency of the MSMD model using a separation of time-scales principle to decompose model field variables. The decomposition provides a quasi-explicit linkage between the multiple length-scale domains andmore » thus reduces time-consuming nested iteration when solving model equations across multiple domains. In addition to particle-, electrode- and cell-length scales treated in the previous work, the present formulation extends to bus bar- and multi-cell module-length scales. We provide example simulations for several variants of GH electrode-domain models.« less

FastMag: Fast micromagnetic simulator for complex magnetic structures (invited)

NASA Astrophysics Data System (ADS)

Chang, R.; Li, S.; Lubarda, M. V.; Livshitz, B.; Lomakin, V.

2011-04-01

A fast micromagnetic simulator (FastMag) for general problems is presented. FastMag solves the Landau-Lifshitz-Gilbert equation and can handle multiscale problems with a high computational efficiency. The simulator derives its high performance from efficient methods for evaluating the effective field and from implementations on massively parallel graphics processing unit (GPU) architectures. FastMag discretizes the computational domain into tetrahedral elements and therefore is highly flexible for general problems. The magnetostatic field is computed via the superposition principle for both volume and surface parts of the computational domain. This is accomplished by implementing efficient quadrature rules and analytical integration for overlapping elements in which the integral kernel is singular. Thus, discretized superposition integrals are computed using a nonuniform grid interpolation method, which evaluates the field from N sources at N collocated observers in O(N) operations. This approach allows handling objects of arbitrary shape, allows easily calculating of the field outside the magnetized domains, does not require solving a linear system of equations, and requires little memory. FastMag is implemented on GPUs with ?> GPU-central processing unit speed-ups of 2 orders of magnitude. Simulations are shown of a large array of magnetic dots and a recording head fully discretized down to the exchange length, with over a hundred million tetrahedral elements on an inexpensive desktop computer.

Large Scale Flutter Data for Design of Rotating Blades Using Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Guruswamy, Guru P.

2012-01-01

A procedure to compute flutter boundaries of rotating blades is presented; a) Navier-Stokes equations. b) Frequency domain method compatible with industry practice. Procedure is initially validated: a) Unsteady loads with flapping wing experiment. b) Flutter boundary with fixed wing experiment. Large scale flutter computation is demonstrated for rotating blade: a) Single job submission script. b) Flutter boundary in 24 hour wall clock time with 100 cores. c) Linearly scalable with number of cores. Tested with 1000 cores that produced data in 25 hrs for 10 flutter boundaries. Further wall-clock speed-up is possible by performing parallel computations within each case.

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.

Computational Environment for Modeling and Analysing Network Traffic Behaviour Using the Divide and Recombine Framework

ERIC Educational Resources Information Center

Barthur, Ashrith

2016-01-01

There are two essential goals of this research. The first goal is to design and construct a computational environment that is used for studying large and complex datasets in the cybersecurity domain. The second goal is to analyse the Spamhaus blacklist query dataset which includes uncovering the properties of blacklisted hosts and understanding…

Efficient calculation of full waveform time domain inversion for electromagnetic problem using fictitious wave domain method and cascade decimation decomposition

NASA Astrophysics Data System (ADS)

Imamura, N.; Schultz, A.

2016-12-01

Recently, a full waveform time domain inverse solution has been developed for the magnetotelluric (MT) and controlled-source electromagnetic (CSEM) methods. The ultimate goal of this approach is to obtain a computationally tractable direct waveform joint inversion to solve simultaneously for source fields and earth conductivity structure in three and four dimensions. This is desirable on several grounds, including the improved spatial resolving power expected from use of a multitude of source illuminations, the ability to operate in areas of high levels of source signal spatial complexity, and non-stationarity. This goal would not be obtainable if one were to adopt the pure time domain solution for the inverse problem. This is particularly true for the case of MT surveys, since an enormous number of degrees of freedom are required to represent the observed MT waveforms across a large frequency bandwidth. This means that for the forward simulation, the smallest time steps should be finer than that required to represent the highest frequency, while the number of time steps should also cover the lowest frequency. This leads to a sensitivity matrix that is computationally burdensome to solve a model update. We have implemented a code that addresses this situation through the use of cascade decimation decomposition to reduce the size of the sensitivity matrix substantially, through quasi-equivalent time domain decomposition. We also use a fictitious wave domain method to speed up computation time of the forward simulation in the time domain. By combining these refinements, we have developed a full waveform joint source field/earth conductivity inverse modeling method. We found that cascade decimation speeds computations of the sensitivity matrices dramatically, keeping the solution close to that of the undecimated case. For example, for a model discretized into 2.6x105 cells, we obtain model updates in less than 1 hour on a 4U rack-mounted workgroup Linux server, which is a practical computational time for the inverse problem.

Translational bioinformatics in the cloud: an affordable alternative

PubMed Central

2010-01-01

With the continued exponential expansion of publicly available genomic data and access to low-cost, high-throughput molecular technologies for profiling patient populations, computational technologies and informatics are becoming vital considerations in genomic medicine. Although cloud computing technology is being heralded as a key enabling technology for the future of genomic research, available case studies are limited to applications in the domain of high-throughput sequence data analysis. The goal of this study was to evaluate the computational and economic characteristics of cloud computing in performing a large-scale data integration and analysis representative of research problems in genomic medicine. We find that the cloud-based analysis compares favorably in both performance and cost in comparison to a local computational cluster, suggesting that cloud computing technologies might be a viable resource for facilitating large-scale translational research in genomic medicine. PMID:20691073

Running SW4 On New Commodity Technology Systems (CTS-1) Platform

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

Rodgers, Arthur J.; Petersson, N. Anders; Pitarka, Arben

We have recently been running earthquake ground motion simulations with SW4 on the new capacity computing systems, called the Commodity Technology Systems - 1 (CTS-1) at Lawrence Livermore National Laboratory (LLNL). SW4 is a fourth order time domain finite difference code developed by LLNL and distributed by the Computational Infrastructure for Geodynamics (CIG). SW4 simulates seismic wave propagation in complex three-dimensional Earth models including anelasticity and surface topography. We are modeling near-fault earthquake strong ground motions for the purposes of evaluating the response of engineered structures, such as nuclear power plants and other critical infrastructure. Engineering analysis of structures requiresmore » the inclusion of high frequencies which can cause damage, but are often difficult to include in simulations because of the need for large memory to model fine grid spacing on large domains.« less

Message-passing-interface-based parallel FDTD investigation on the EM scattering from a 1-D rough sea surface using uniaxial perfectly matched layer absorbing boundary.

PubMed

Li, J; Guo, L-X; Zeng, H; Han, X-B

2009-06-01

A message-passing-interface (MPI)-based parallel finite-difference time-domain (FDTD) algorithm for the electromagnetic scattering from a 1-D randomly rough sea surface is presented. The uniaxial perfectly matched layer (UPML) medium is adopted for truncation of FDTD lattices, in which the finite-difference equations can be used for the total computation domain by properly choosing the uniaxial parameters. This makes the parallel FDTD algorithm easier to implement. The parallel performance with different processors is illustrated for one sea surface realization, and the computation time of the parallel FDTD algorithm is dramatically reduced compared to a single-process implementation. Finally, some numerical results are shown, including the backscattering characteristics of sea surface for different polarization and the bistatic scattering from a sea surface with large incident angle and large wind speed.

Large-Eddy Simulation of Aeroacoustic Applications

NASA Technical Reports Server (NTRS)

Pruett, C. David; Sochacki, James S.

1999-01-01

This report summarizes work accomplished under a one-year NASA grant from NASA Langley Research Center (LaRC). The effort culminates three years of NASA-supported research under three consecutive one-year grants. The period of support was April 6, 1998, through April 5, 1999. By request, the grant period was extended at no-cost until October 6, 1999. Its predecessors have been directed toward adapting the numerical tool of large-eddy simulation (LES) to aeroacoustic applications, with particular focus on noise suppression in subsonic round jets. In LES, the filtered Navier-Stokes equations are solved numerically on a relatively coarse computational grid. Residual stresses, generated by scales of motion too small to be resolved on the coarse grid, are modeled. Although most LES incorporate spatial filtering, time-domain filtering affords certain conceptual and computational advantages, particularly for aeroacoustic applications. Consequently, this work has focused on the development of subgrid-scale (SGS) models that incorporate time-domain filters.

Inhomogeneous Radiation Boundary Conditions Simulating Incoming Acoustic Waves for Computational Aeroacoustics

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.; Fang, Jun; Kurbatskii, Konstantin A.

1996-01-01

A set of nonhomogeneous radiation and outflow conditions which automatically generate prescribed incoming acoustic or vorticity waves and, at the same time, are transparent to outgoing sound waves produced internally in a finite computation domain is proposed. This type of boundary condition is needed for the numerical solution of many exterior aeroacoustics problems. In computational aeroacoustics, the computation scheme must be as nondispersive ans nondissipative as possible. It must also support waves with wave speeds which are nearly the same as those of the original linearized Euler equations. To meet these requirements, a high-order/large-stencil scheme is necessary The proposed nonhomogeneous radiation and outflow boundary conditions are designed primarily for use in conjunction with such high-order/large-stencil finite difference schemes.

Application of augmented-Lagrangian methods in meteorology: Comparison of different conjugate-gradient codes for large-scale minimization

NASA Technical Reports Server (NTRS)

Navon, I. M.

1984-01-01

A Lagrange multiplier method using techniques developed by Bertsekas (1982) was applied to solving the problem of enforcing simultaneous conservation of the nonlinear integral invariants of the shallow water equations on a limited area domain. This application of nonlinear constrained optimization is of the large dimensional type and the conjugate gradient method was found to be the only computationally viable method for the unconstrained minimization. Several conjugate-gradient codes were tested and compared for increasing accuracy requirements. Robustness and computational efficiency were the principal criteria.

PLATSIM: A Simulation and Analysis Package for Large-Order Flexible Systems. Version 2.0

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.; Kenny, Sean P.; Giesy, Daniel P.

1997-01-01

The software package PLATSIM provides efficient time and frequency domain analysis of large-order generic space platforms. PLATSIM can perform open-loop analysis or closed-loop analysis with linear or nonlinear control system models. PLATSIM exploits the particular form of sparsity of the plant matrices for very efficient linear and nonlinear time domain analysis, as well as frequency domain analysis. A new, original algorithm for the efficient computation of open-loop and closed-loop frequency response functions for large-order systems has been developed and is implemented within the package. Furthermore, a novel and efficient jitter analysis routine which determines jitter and stability values from time simulations in a very efficient manner has been developed and is incorporated in the PLATSIM package. In the time domain analysis, PLATSIM simulates the response of the space platform to disturbances and calculates the jitter and stability values from the response time histories. In the frequency domain analysis, PLATSIM calculates frequency response function matrices and provides the corresponding Bode plots. The PLATSIM software package is written in MATLAB script language. A graphical user interface is developed in the package to provide convenient access to its various features.

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

Coupling between Current and Dynamic Magnetization : from Domain Walls to Spin Waves

NASA Astrophysics Data System (ADS)

Lucassen, M. E.

2012-05-01

So far, we have derived some general expressions for domain-wall motion and the spin motive force. We have seen that the β parameter plays a large role in both subjects. In all chapters of this thesis, there is an emphasis on the determination of this parameter. We also know how to incorporate thermal fluctuations for rigid domain walls, as shown above. In Chapter 2, we study a different kind of fluctuations: shot noise. This noise is caused by the fact that an electric current consists of electrons, and therefore has fluctuations. In the process, we also compute transmission and reflection coefficients for a rigid domain wall, and from them the linear momentum transfer. More work on fluctuations is done in Chapter 3. Here, we consider a (extrinsically pinned) rigid domain wall under the influence of thermal fluctuations that induces a current via spin motive force. We compute how the resulting noise in the current is related to the β parameter. In Chapter 4 we look into in more detail into the spin motive forces from field driven domain walls. Using micro magnetic simulations, we compute the spin motive force due to vortex domain walls explicitly. As mentioned before, this gives qualitatively different results than for a rigid domain wall. The final subject in Chapter 5 is the application of the general expression for spin motive forces to magnons. Although this might seem to be unrelated to domain-wall motion, this calculation allows us to relate the β parameter to macroscopic transport coefficients. This work was supported by Stichting voor Fundamenteel Onderzoek der Materie (FOM), the Netherlands Organization for Scientific Research (NWO), and by the European Research Council (ERC) under the Seventh Framework Program (FP7).

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

NASA Astrophysics Data System (ADS)

Pavia, F.; Curtin, W. A.

2015-07-01

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 Å from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of ∼50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

Towards the computation of time-periodic inertial range dynamics

NASA Astrophysics Data System (ADS)

van Veen, L.; Vela-Martín, A.; Kawahara, G.

2018-04-01

We explore the possibility of computing simple invariant solutions, like travelling waves or periodic orbits, in Large Eddy Simulation (LES) on a periodic domain with constant external forcing. The absence of material boundaries and the simple forcing mechanism make this system a comparatively simple target for the study of turbulent dynamics through invariant solutions. We show, that in spite of the application of eddy viscosity the computations are still rather challenging and must be performed on GPU cards rather than conventional coupled CPUs. We investigate the onset of turbulence in this system by means of bifurcation analysis, and present a long-period, large-amplitude unstable periodic orbit that is filtered from a turbulent time series. Although this orbit is computed on a coarse grid, with only a small separation between the integral scale and the LES filter length, the periodic dynamics seem to capture a regeneration process of the large-scale vortices.

The physical size of transcription factors is key to transcriptional regulation in chromatin domains

NASA Astrophysics Data System (ADS)

Maeshima, Kazuhiro; Kaizu, Kazunari; Tamura, Sachiko; Nozaki, Tadasu; Kokubo, Tetsuro; Takahashi, Koichi

2015-02-01

Genetic information, which is stored in the long strand of genomic DNA as chromatin, must be scanned and read out by various transcription factors. First, gene-specific transcription factors, which are relatively small (˜50 kDa), scan the genome and bind regulatory elements. Such factors then recruit general transcription factors, Mediators, RNA polymerases, nucleosome remodellers, and histone modifiers, most of which are large protein complexes of 1-3 MDa in size. Here, we propose a new model for the functional significance of the size of transcription factors (or complexes) for gene regulation of chromatin domains. Recent findings suggest that chromatin consists of irregularly folded nucleosome fibres (10 nm fibres) and forms numerous condensed domains (e.g., topologically associating domains). Although the flexibility and dynamics of chromatin allow repositioning of genes within the condensed domains, the size exclusion effect of the domain may limit accessibility of DNA sequences by transcription factors. We used Monte Carlo computer simulations to determine the physical size limit of transcription factors that can enter condensed chromatin domains. Small gene-specific transcription factors can penetrate into the chromatin domains and search their target sequences, whereas large transcription complexes cannot enter the domain. Due to this property, once a large complex binds its target site via gene-specific factors it can act as a ‘buoy’ to keep the target region on the surface of the condensed domain and maintain transcriptional competency. This size-dependent specialization of target-scanning and surface-tethering functions could provide novel insight into the mechanisms of various DNA transactions, such as DNA replication and repair/recombination.

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2011 CFR

2011-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2010 CFR

2010-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2013 CFR

2013-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2012 CFR

2012-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... public domain computer software. (a) General. This section prescribes the procedures for submission of legal documents pertaining to computer shareware and the deposit of public domain computer software...

Description of research interests and current work related to automating software design

NASA Technical Reports Server (NTRS)

Kaindl, Hermann

1992-01-01

Enclosed is a list of selected and recent publications. Most of these publications concern applied research in the areas of software engineering and human-computer interaction. It is felt that domain-specific knowledge plays a major role in software development. Additionally, it is believed that improvements in the general software development process (e.g., object-oriented approaches) will have to be combined with the use of large domain-specific knowledge bases.

Computational study of noise in a large signal transduction network.

PubMed

Intosalmi, Jukka; Manninen, Tiina; Ruohonen, Keijo; Linne, Marja-Leena

2011-06-21

Biochemical systems are inherently noisy due to the discrete reaction events that occur in a random manner. Although noise is often perceived as a disturbing factor, the system might actually benefit from it. In order to understand the role of noise better, its quality must be studied in a quantitative manner. Computational analysis and modeling play an essential role in this demanding endeavor. We implemented a large nonlinear signal transduction network combining protein kinase C, mitogen-activated protein kinase, phospholipase A2, and β isoform of phospholipase C networks. We simulated the network in 300 different cellular volumes using the exact Gillespie stochastic simulation algorithm and analyzed the results in both the time and frequency domain. In order to perform simulations in a reasonable time, we used modern parallel computing techniques. The analysis revealed that time and frequency domain characteristics depend on the system volume. The simulation results also indicated that there are several kinds of noise processes in the network, all of them representing different kinds of low-frequency fluctuations. In the simulations, the power of noise decreased on all frequencies when the system volume was increased. We concluded that basic frequency domain techniques can be applied to the analysis of simulation results produced by the Gillespie stochastic simulation algorithm. This approach is suited not only to the study of fluctuations but also to the study of pure noise processes. Noise seems to have an important role in biochemical systems and its properties can be numerically studied by simulating the reacting system in different cellular volumes. Parallel computing techniques make it possible to run massive simulations in hundreds of volumes and, as a result, accurate statistics can be obtained from computational studies. © 2011 Intosalmi et al; licensee BioMed Central Ltd.

Model Order Reduction Algorithm for Estimating the Absorption Spectrum

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

Van Beeumen, Roel; Williams-Young, David B.; Kasper, Joseph M.

The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to the often spectrally dense character of this domain in the quantum propagator’s eigenspectrum for medium-to-large sized systems, traditional approaches based on the partial diagonalization of the propagator often encounter oscillatory and stagnating convergence. Electronic structure methods which solve the molecular response problem through the solution of spectrally shifted linear systems, such as the complex polarization propagator, offer an alternative approach which is agnostic to the underlying spectral density or domain location. This generality comesmore » at a seemingly high computational cost associated with solving a large linear system for each spectral shift in some discretization of the spectral domain of interest. In this work, we present a novel, adaptive solution to this high computational overhead based on model order reduction techniques via interpolation. Model order reduction reduces the computational complexity of mathematical models and is ubiquitous in the simulation of dynamical systems and control theory. The efficiency and effectiveness of the proposed algorithm in the ab initio prediction of X-ray absorption spectra is demonstrated using a test set of challenging water clusters which are spectrally dense in the neighborhood of the oxygen K-edge. On the basis of a single, user defined tolerance we automatically determine the order of the reduced models and approximate the absorption spectrum up to the given tolerance. We also illustrate that, for the systems studied, the automatically determined model order increases logarithmically with the problem dimension, compared to a linear increase of the number of eigenvalues within the energy window. Furthermore, we observed that the computational cost of the proposed algorithm only scales quadratically with respect to the problem dimension.« less

BIOSSES: a semantic sentence similarity estimation system for the biomedical domain.

PubMed

Sogancioglu, Gizem; Öztürk, Hakime; Özgür, Arzucan

2017-07-15

The amount of information available in textual format is rapidly increasing in the biomedical domain. Therefore, natural language processing (NLP) applications are becoming increasingly important to facilitate the retrieval and analysis of these data. Computing the semantic similarity between sentences is an important component in many NLP tasks including text retrieval and summarization. A number of approaches have been proposed for semantic sentence similarity estimation for generic English. However, our experiments showed that such approaches do not effectively cover biomedical knowledge and produce poor results for biomedical text. We propose several approaches for sentence-level semantic similarity computation in the biomedical domain, including string similarity measures and measures based on the distributed vector representations of sentences learned in an unsupervised manner from a large biomedical corpus. In addition, ontology-based approaches are presented that utilize general and domain-specific ontologies. Finally, a supervised regression based model is developed that effectively combines the different similarity computation metrics. A benchmark data set consisting of 100 sentence pairs from the biomedical literature is manually annotated by five human experts and used for evaluating the proposed methods. The experiments showed that the supervised semantic sentence similarity computation approach obtained the best performance (0.836 correlation with gold standard human annotations) and improved over the state-of-the-art domain-independent systems up to 42.6% in terms of the Pearson correlation metric. A web-based system for biomedical semantic sentence similarity computation, the source code, and the annotated benchmark data set are available at: http://tabilab.cmpe.boun.edu.tr/BIOSSES/ . gizemsogancioglu@gmail.com or arzucan.ozgur@boun.edu.tr. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Cache domains that are homologous to, but different from PAS domains comprise the largest superfamily of extracellular sensors in prokaryotes

DOE PAGES

Upadhyay, Amit A.; Fleetwood, Aaron D.; Adebali, Ogun; ...

2016-04-06

Cellular receptors usually contain a designated sensory domain that recognizes the signal. Per/Arnt/Sim (PAS) domains are ubiquitous sensors in thousands of species ranging from bacteria to humans. Although PAS domains were described as intracellular sensors, recent structural studies revealed PAS-like domains in extracytoplasmic regions in several transmembrane receptors. However, these structurally defined extracellular PAS-like domains do not match sequence-derived PAS domain models, and thus their distribution across the genomic landscape remains largely unknown. Here we show that structurally defined extracellular PAS-like domains belong to the Cache superfamily, which is homologous to, but distinct from the PAS superfamily. Our newly builtmore » computational models enabled identification of Cache domains in tens of thousands of signal transduction proteins including those from important pathogens and model organisms.Moreover, we show that Cache domains comprise the dominant mode of extracellular sensing in prokaryotes.« less

Cache domains that are homologous to, but different from PAS domains comprise the largest superfamily of extracellular sensors in prokaryotes

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

Upadhyay, Amit A.; Fleetwood, Aaron D.; Adebali, Ogun

Cellular receptors usually contain a designated sensory domain that recognizes the signal. Per/Arnt/Sim (PAS) domains are ubiquitous sensors in thousands of species ranging from bacteria to humans. Although PAS domains were described as intracellular sensors, recent structural studies revealed PAS-like domains in extracytoplasmic regions in several transmembrane receptors. However, these structurally defined extracellular PAS-like domains do not match sequence-derived PAS domain models, and thus their distribution across the genomic landscape remains largely unknown. Here we show that structurally defined extracellular PAS-like domains belong to the Cache superfamily, which is homologous to, but distinct from the PAS superfamily. Our newly builtmore » computational models enabled identification of Cache domains in tens of thousands of signal transduction proteins including those from important pathogens and model organisms.Moreover, we show that Cache domains comprise the dominant mode of extracellular sensing in prokaryotes.« less

Method for identification of rigid domains and hinge residues in proteins based on exhaustive enumeration.

PubMed

Sim, Jaehyun; Sim, Jun; Park, Eunsung; Lee, Julian

2015-06-01

Many proteins undergo large-scale motions where relatively rigid domains move against each other. The identification of rigid domains, as well as the hinge residues important for their relative movements, is important for various applications including flexible docking simulations. In this work, we develop a method for protein rigid domain identification based on an exhaustive enumeration of maximal rigid domains, the rigid domains not fully contained within other domains. The computation is performed by mapping the problem to that of finding maximal cliques in a graph. A minimal set of rigid domains are then selected, which cover most of the protein with minimal overlap. In contrast to the results of existing methods that partition a protein into non-overlapping domains using approximate algorithms, the rigid domains obtained from exact enumeration naturally contain overlapping regions, which correspond to the hinges of the inter-domain bending motion. The performance of the algorithm is demonstrated on several proteins. © 2015 Wiley Periodicals, Inc.

Unlocking the spatial inversion of large scanning magnetic microscopy datasets

NASA Astrophysics Data System (ADS)

Myre, J. M.; Lascu, I.; Andrade Lima, E.; Feinberg, J. M.; Saar, M. O.; Weiss, B. P.

2013-12-01

Modern scanning magnetic microscopy provides the ability to perform high-resolution, ultra-high sensitivity moment magnetometry, with spatial resolutions better than 10^-4 m and magnetic moments as weak as 10^-16 Am^2. These microscopy capabilities have enhanced numerous magnetic studies, including investigations of the paleointensity of the Earth's magnetic field, shock magnetization and demagnetization of impacts, magnetostratigraphy, the magnetic record in speleothems, and the records of ancient core dynamos of planetary bodies. A common component among many studies utilizing scanning magnetic microscopy is solving an inverse problem to determine the non-negative magnitude of the magnetic moments that produce the measured component of the magnetic field. The two most frequently used methods to solve this inverse problem are classic fast Fourier techniques in the frequency domain and non-negative least squares (NNLS) methods in the spatial domain. Although Fourier techniques are extremely fast, they typically violate non-negativity and it is difficult to implement constraints associated with the space domain. NNLS methods do not violate non-negativity, but have typically been computation time prohibitive for samples of practical size or resolution. Existing NNLS methods use multiple techniques to attain tractable computation. To reduce computation time in the past, typically sample size or scan resolution would have to be reduced. Similarly, multiple inversions of smaller sample subdivisions can be performed, although this frequently results in undesirable artifacts at subdivision boundaries. Dipole interactions can also be filtered to only compute interactions above a threshold which enables the use of sparse methods through artificial sparsity. To improve upon existing spatial domain techniques, we present the application of the TNT algorithm, named TNT as it is a "dynamite" non-negative least squares algorithm which enhances the performance and accuracy of spatial domain inversions. We show that the TNT algorithm reduces the execution time of spatial domain inversions from months to hours and that inverse solution accuracy is improved as the TNT algorithm naturally produces solutions with small norms. Using sIRM and NRM measures of multiple synthetic and natural samples we show that the capabilities of the TNT algorithm allow very large samples to be inverted without the need for alternative techniques to make the problems tractable. Ultimately, the TNT algorithm enables accurate spatial domain analysis of scanning magnetic microscopy data on an accelerated time scale that renders spatial domain analyses tractable for numerous studies, including searches for the best fit of unidirectional magnetization direction and high-resolution step-wise magnetization and demagnetization.

Computational domain length and Reynolds number effects on large-scale coherent motions in turbulent pipe flow

NASA Astrophysics Data System (ADS)

Feldmann, Daniel; Bauer, Christian; Wagner, Claus

2018-03-01

We present results from direct numerical simulations (DNS) of turbulent pipe flow at shear Reynolds numbers up to Reτ = 1500 using different computational domains with lengths up to ?. The objectives are to analyse the effect of the finite size of the periodic pipe domain on large flow structures in dependency of Reτ and to assess a minimum ? required for relevant turbulent scales to be captured and a minimum Reτ for very large-scale motions (VLSM) to be analysed. Analysing one-point statistics revealed that the mean velocity profile is invariant for ?. The wall-normal location at which deviations occur in shorter domains changes strongly with increasing Reτ from the near-wall region to the outer layer, where VLSM are believed to live. The root mean square velocity profiles exhibit domain length dependencies for pipes shorter than 14R and 7R depending on Reτ. For all Reτ, the higher-order statistical moments show only weak dependencies and only for the shortest domain considered here. However, the analysis of one- and two-dimensional pre-multiplied energy spectra revealed that even for larger ?, not all physically relevant scales are fully captured, even though the aforementioned statistics are in good agreement with the literature. We found ? to be sufficiently large to capture VLSM-relevant turbulent scales in the considered range of Reτ based on our definition of an integral energy threshold of 10%. The requirement to capture at least 1/10 of the global maximum energy level is justified by a 14% increase of the streamwise turbulence intensity in the outer region between Reτ = 720 and 1500, which can be related to VLSM-relevant length scales. Based on this scaling anomaly, we found Reτ⪆1500 to be a necessary minimum requirement to investigate VLSM-related effects in pipe flow, even though the streamwise energy spectra does not yet indicate sufficient scale separation between the most energetic and the very long motions.

The Effect of Spanwise System Rotation on Turbulent Poiseuille Flow at Very-Low-Reynolds Number

NASA Astrophysics Data System (ADS)

Iida, Oaki; Fukudome, K.; Iwata, T.; Nagano, Y.

Direct numerical simulations (DNSs) with a spectral method are performed with large and small computational domains to study the effects of spanwise rotation on a turbulent Poiseuille flow at the very low-Reynolds numbers. In the case without system rotation, quasi-laminar and turbulent states appear side by side in the same computational domain, which is coined as laminar-turbulence pattern. However, in the case with system rotation, the pattern disappears and flow is dominated by quasi-laminar region including very long low-speed streaks coiled by chain-like vortical structures. Increasing the Reynolds number can not generate the laminar-turbulence pattern as long as system rotation is imposed.

EMGAN: A computer program for time and frequency domain reduction of electromyographic data

NASA Technical Reports Server (NTRS)

Hursta, W. N.

1975-01-01

An experiment in electromyography utilizing surface electrode techniques was developed for the Apollo-Soyuz test project. This report describes the computer program, EMGAN, which was written to provide first order data reduction for the experiment. EMG signals are produced by the membrane depolarization of muscle fibers during a muscle contraction. Surface electrodes detect a spatially summated signal from a large number of muscle fibers commonly called an interference pattern. An interference pattern is usually so complex that analysis through signal morphology is extremely difficult if not impossible. It has become common to process EMG interference patterns in the frequency domain. Muscle fatigue and certain myopathic conditions are recognized through changes in muscle frequency spectra.

Spectral Collocation Time-Domain Modeling of Diffractive Optical Elements

NASA Astrophysics Data System (ADS)

Hesthaven, J. S.; Dinesen, P. G.; Lynov, J. P.

1999-11-01

A spectral collocation multi-domain scheme is developed for the accurate and efficient time-domain solution of Maxwell's equations within multi-layered diffractive optical elements. Special attention is being paid to the modeling of out-of-plane waveguide couplers. Emphasis is given to the proper construction of high-order schemes with the ability to handle very general problems of considerable geometric and material complexity. Central questions regarding efficient absorbing boundary conditions and time-stepping issues are also addressed. The efficacy of the overall scheme for the time-domain modeling of electrically large, and computationally challenging, problems is illustrated by solving a number of plane as well as non-plane waveguide problems.

Grid workflow validation using ontology-based tacit knowledge: A case study for quantitative remote sensing applications

NASA Astrophysics Data System (ADS)

Liu, Jia; Liu, Longli; Xue, Yong; Dong, Jing; Hu, Yingcui; Hill, Richard; Guang, Jie; Li, Chi

2017-01-01

Workflow for remote sensing quantitative retrieval is the ;bridge; between Grid services and Grid-enabled application of remote sensing quantitative retrieval. Workflow averts low-level implementation details of the Grid and hence enables users to focus on higher levels of application. The workflow for remote sensing quantitative retrieval plays an important role in remote sensing Grid and Cloud computing services, which can support the modelling, construction and implementation of large-scale complicated applications of remote sensing science. The validation of workflow is important in order to support the large-scale sophisticated scientific computation processes with enhanced performance and to minimize potential waste of time and resources. To research the semantic correctness of user-defined workflows, in this paper, we propose a workflow validation method based on tacit knowledge research in the remote sensing domain. We first discuss the remote sensing model and metadata. Through detailed analysis, we then discuss the method of extracting the domain tacit knowledge and expressing the knowledge with ontology. Additionally, we construct the domain ontology with Protégé. Through our experimental study, we verify the validity of this method in two ways, namely data source consistency error validation and parameters matching error validation.

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

NASA Astrophysics Data System (ADS)

Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank

2016-03-01

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling "partially contracted" NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient "electron pair prescreening" that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

An Efficient Multiscale Finite-Element Method for Frequency-Domain Seismic Wave Propagation

DOE PAGES

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-02-13

The frequency-domain seismic-wave equation, that is, the Helmholtz equation, has many important applications in seismological studies, yet is very challenging to solve, particularly for large geological models. Iterative solvers, domain decomposition, or parallel strategies can partially alleviate the computational burden, but these approaches may still encounter nontrivial difficulties in complex geological models where a sufficiently fine mesh is required to represent the fine-scale heterogeneities. We develop a novel numerical method to solve the frequency-domain acoustic wave equation on the basis of the multiscale finite-element theory. We discretize a heterogeneous model with a coarse mesh and employ carefully constructed high-order multiscalemore » basis functions to form the basis space for the coarse mesh. Solved from medium- and frequency-dependent local problems, these multiscale basis functions can effectively capture themedium’s fine-scale heterogeneity and the source’s frequency information, leading to a discrete system matrix with a much smaller dimension compared with those from conventional methods.We then obtain an accurate solution to the acoustic Helmholtz equation by solving only a small linear system instead of a large linear system constructed on the fine mesh in conventional methods.We verify our new method using several models of complicated heterogeneities, and the results show that our new multiscale method can solve the Helmholtz equation in complex models with high accuracy and extremely low computational costs.« less

An Efficient Multiscale Finite-Element Method for Frequency-Domain Seismic Wave Propagation

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

Gao, Kai; Fu, Shubin; Chung, Eric T.

The frequency-domain seismic-wave equation, that is, the Helmholtz equation, has many important applications in seismological studies, yet is very challenging to solve, particularly for large geological models. Iterative solvers, domain decomposition, or parallel strategies can partially alleviate the computational burden, but these approaches may still encounter nontrivial difficulties in complex geological models where a sufficiently fine mesh is required to represent the fine-scale heterogeneities. We develop a novel numerical method to solve the frequency-domain acoustic wave equation on the basis of the multiscale finite-element theory. We discretize a heterogeneous model with a coarse mesh and employ carefully constructed high-order multiscalemore » basis functions to form the basis space for the coarse mesh. Solved from medium- and frequency-dependent local problems, these multiscale basis functions can effectively capture themedium’s fine-scale heterogeneity and the source’s frequency information, leading to a discrete system matrix with a much smaller dimension compared with those from conventional methods.We then obtain an accurate solution to the acoustic Helmholtz equation by solving only a small linear system instead of a large linear system constructed on the fine mesh in conventional methods.We verify our new method using several models of complicated heterogeneities, and the results show that our new multiscale method can solve the Helmholtz equation in complex models with high accuracy and extremely low computational costs.« less

An efficient two-stage approach for image-based FSI analysis of atherosclerotic arteries

PubMed Central

Rayz, Vitaliy L.; Mofrad, Mohammad R. K.; Saloner, David

2010-01-01

Patient-specific biomechanical modeling of atherosclerotic arteries has the potential to aid clinicians in characterizing lesions and determining optimal treatment plans. To attain high levels of accuracy, recent models use medical imaging data to determine plaque component boundaries in three dimensions, and fluid–structure interaction is used to capture mechanical loading of the diseased vessel. As the plaque components and vessel wall are often highly complex in shape, constructing a suitable structured computational mesh is very challenging and can require a great deal of time. Models based on unstructured computational meshes require relatively less time to construct and are capable of accurately representing plaque components in three dimensions. These models unfortunately require additional computational resources and computing time for accurate and meaningful results. A two-stage modeling strategy based on unstructured computational meshes is proposed to achieve a reasonable balance between meshing difficulty and computational resource and time demand. In this method, a coarsegrained simulation of the full arterial domain is used to guide and constrain a fine-scale simulation of a smaller region of interest within the full domain. Results for a patient-specific carotid bifurcation model demonstrate that the two-stage approach can afford a large savings in both time for mesh generation and time and resources needed for computation. The effects of solid and fluid domain truncation were explored, and were shown to minimally affect accuracy of the stress fields predicted with the two-stage approach. PMID:19756798

Aggregating Data for Computational Toxicology Applications ...

EPA Pesticide Factsheets

Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built usi

Analysis of Thermo-Diffusive Cellular Instabilities in Continuum Combustion Fronts

NASA Astrophysics Data System (ADS)

Azizi, Hossein; Gurevich, Sebastian; Provatas, Nikolas; Department of Physics, Centre Physics of Materials Team

We explore numerically the morphological patterns of thermo-diffusive instabilities in combustion fronts with a continuum solid fuel source, within a range of Lewis numbers, focusing on the cellular regime. Cellular and dendritic instabilities are found at low Lewis numbers. These are studied using a dynamic adaptive mesh refinement technique that allows very large computational domains, thus allowing us to reduce finite size effects that can affect or even preclude the emergence of these patterns. The distinct types of dynamics found in the vicinity of the critical Lewis number. These types of dynamics are classified as ``quasi-linear'' and characterized by low amplitude cells that may be strongly affected by the mode selection mechanism and growth prescribed by the linear theory. Below this range of Lewis number, highly non-linear effects become prominent and large amplitude, complex cellular and seaweed dendritic morphologies emerge. The cellular patterns simulated in this work are similar to those observed in experiments of flame propagation over a bed of nano-aluminum powder burning with a counter-flowing oxidizer conducted by Malchi et al. It is noteworthy that the physical dimension of our computational domain is roughly close to their experimental setup. This work was supported by a Canadian Space Agency Class Grant ''Percolating Reactive Waves in Particulate Suspensions''. We thank Compute Canada for computing resources.

jInv: A Modular and Scalable Framework for Electromagnetic Inverse Problems

NASA Astrophysics Data System (ADS)

Belliveau, P. T.; Haber, E.

2016-12-01

Inversion is a key tool in the interpretation of geophysical electromagnetic (EM) data. Three-dimensional (3D) EM inversion is very computationally expensive and practical software for inverting large 3D EM surveys must be able to take advantage of high performance computing (HPC) resources. It has traditionally been difficult to achieve those goals in a high level dynamic programming environment that allows rapid development and testing of new algorithms, which is important in a research setting. With those goals in mind, we have developed jInv, a framework for PDE constrained parameter estimation problems. jInv provides optimization and regularization routines, a framework for user defined forward problems, and interfaces to several direct and iterative solvers for sparse linear systems. The forward modeling framework provides finite volume discretizations of differential operators on rectangular tensor product meshes and tetrahedral unstructured meshes that can be used to easily construct forward modeling and sensitivity routines for forward problems described by partial differential equations. jInv is written in the emerging programming language Julia. Julia is a dynamic language targeted at the computational science community with a focus on high performance and native support for parallel programming. We have developed frequency and time-domain EM forward modeling and sensitivity routines for jInv. We will illustrate its capabilities and performance with two synthetic time-domain EM inversion examples. First, in airborne surveys, which use many sources, we achieve distributed memory parallelism by decoupling the forward and inverse meshes and performing forward modeling for each source on small, locally refined meshes. Secondly, we invert grounded source time-domain data from a gradient array style induced polarization survey using a novel time-stepping technique that allows us to compute data from different time-steps in parallel. These examples both show that it is possible to invert large scale 3D time-domain EM datasets within a modular, extensible framework written in a high-level, easy to use programming language.

Source imaging of potential fields through a matrix space-domain algorithm

NASA Astrophysics Data System (ADS)

Baniamerian, Jamaledin; Oskooi, Behrooz; Fedi, Maurizio

2017-01-01

Imaging of potential fields yields a fast 3D representation of the source distribution of potential fields. Imaging methods are all based on multiscale methods allowing the source parameters of potential fields to be estimated from a simultaneous analysis of the field at various scales or, in other words, at many altitudes. Accuracy in performing upward continuation and differentiation of the field has therefore a key role for this class of methods. We here describe an accurate method for performing upward continuation and vertical differentiation in the space-domain. We perform a direct discretization of the integral equations for upward continuation and Hilbert transform; from these equations we then define matrix operators performing the transformation, which are symmetric (upward continuation) or anti-symmetric (differentiation), respectively. Thanks to these properties, just the first row of the matrices needs to be computed, so to decrease dramatically the computation cost. Our approach allows a simple procedure, with the advantage of not involving large data extension or tapering, as due instead in case of Fourier domain computation. It also allows level-to-drape upward continuation and a stable differentiation at high frequencies; finally, upward continuation and differentiation kernels may be merged into a single kernel. The accuracy of our approach is shown to be important for multi-scale algorithms, such as the continuous wavelet transform or the DEXP (depth from extreme point method), because border errors, which tend to propagate largely at the largest scales, are radically reduced. The application of our algorithm to synthetic and real-case gravity and magnetic data sets confirms the accuracy of our space domain strategy over FFT algorithms and standard convolution procedures.

Hybridizable discontinuous Galerkin method for the 2-D frequency-domain elastic wave equations

NASA Astrophysics Data System (ADS)

Bonnasse-Gahot, Marie; Calandra, Henri; Diaz, Julien; Lanteri, Stéphane

2018-04-01

Discontinuous Galerkin (DG) methods are nowadays actively studied and increasingly exploited for the simulation of large-scale time-domain (i.e. unsteady) seismic wave propagation problems. Although theoretically applicable to frequency-domain problems as well, their use in this context has been hampered by the potentially large number of coupled unknowns they incur, especially in the 3-D case, as compared to classical continuous finite element methods. In this paper, we address this issue in the framework of the so-called hybridizable discontinuous Galerkin (HDG) formulations. As a first step, we study an HDG method for the resolution of the frequency-domain elastic wave equations in the 2-D case. We describe the weak formulation of the method and provide some implementation details. The proposed HDG method is assessed numerically including a comparison with a classical upwind flux-based DG method, showing better overall computational efficiency as a result of the drastic reduction of the number of globally coupled unknowns in the resulting discrete HDG system.

Analysis of the substrate influence on the ordering of epitaxial molecular layers: The special case of point-on-line coincidence

NASA Astrophysics Data System (ADS)

Mannsfeld, S. C.; Fritz, T.

2004-02-01

The physical structure of organic-inorganic heteroepitaxial thin films is usually governed by a fine balance between weak molecule-molecule interactions and a weakly laterally varying molecule-substrate interaction potential. Therefore, in order to investigate the energetics of such a layer system one has to consider large molecular domains. So far, layer potential calculations for large domains of organic thin films on crystalline substrates were difficult to perform concerning the computational effort which stems from the vast number of atoms which have to be included. Here, we present a technique which enables the calculation of the molecule-substrate interaction potential for large molecular domains by utilizing potential energy grid files. This technique allows the investigation of the substrate influence in systems prepared by organic molecular beam epitaxy (OMBE), like 3,4,9,10-perylenetetracarboxylicdianhydride on highly oriented pyrolytic graphite. For this system the so-called point-on-line coincidence was proposed, a growth mode which has been controversially discussed in literature. Furthermore, we are able to provide evidence for a general energetic advantage of such point-on-line coincident domain orientations over arbitrarily oriented domains which substantiates that energetically favorable lattice structures in OMBE systems are not restricted to commensurate unit cells or coincident super cells.

The Invariance Hypothesis Implies Domain-Specific Regions in Visual Cortex

PubMed Central

Leibo, Joel Z.; Liao, Qianli; Anselmi, Fabio; Poggio, Tomaso

2015-01-01

Is visual cortex made up of general-purpose information processing machinery, or does it consist of a collection of specialized modules? If prior knowledge, acquired from learning a set of objects is only transferable to new objects that share properties with the old, then the recognition system’s optimal organization must be one containing specialized modules for different object classes. Our analysis starts from a premise we call the invariance hypothesis: that the computational goal of the ventral stream is to compute an invariant-to-transformations and discriminative signature for recognition. The key condition enabling approximate transfer of invariance without sacrificing discriminability turns out to be that the learned and novel objects transform similarly. This implies that the optimal recognition system must contain subsystems trained only with data from similarly-transforming objects and suggests a novel interpretation of domain-specific regions like the fusiform face area (FFA). Furthermore, we can define an index of transformation-compatibility, computable from videos, that can be combined with information about the statistics of natural vision to yield predictions for which object categories ought to have domain-specific regions in agreement with the available data. The result is a unifying account linking the large literature on view-based recognition with the wealth of experimental evidence concerning domain-specific regions. PMID:26496457

Efficient electronic structure theory via hierarchical scale-adaptive coupled-cluster formalism: I. Theory and computational complexity analysis

NASA Astrophysics Data System (ADS)

Lyakh, Dmitry I.

2018-03-01

A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the hierarchical techniques from the renormalisation group approach, H/H2-matrix algebra and fast multipole method, the computational scaling reduction in our formalism is achieved via coarsening of quantum many-body interactions at larger interaction scales, thus imposing a hierarchical structure on many-body tensors of coupled-cluster theory. In our approach, the interaction scale can be defined on any appropriate Euclidean domain (spatial domain, momentum-space domain, energy domain, etc.). We show that the hierarchically resolved many-body tensors can reduce the storage requirements to O(N), where N is the number of simulated quantum particles. Subsequently, we prove that any connected many-body diagram consisting of a finite number of arbitrary-order tensors, e.g. an arbitrary coupled-cluster diagram, can be evaluated in O(NlogN) floating-point operations. On top of that, we suggest an additional approximation to further reduce the computational complexity of higher order coupled-cluster equations, i.e. equations involving higher than double excitations, which otherwise would introduce a large prefactor into formal O(NlogN) scaling.

Full waveform time domain solutions for source and induced magnetotelluric and controlled-source electromagnetic fields using quasi-equivalent time domain decomposition and GPU parallelization

NASA Astrophysics Data System (ADS)

Imamura, N.; Schultz, A.

2015-12-01

Recently, a full waveform time domain solution has been developed for the magnetotelluric (MT) and controlled-source electromagnetic (CSEM) methods. The ultimate goal of this approach is to obtain a computationally tractable direct waveform joint inversion for source fields and earth conductivity structure in three and four dimensions. This is desirable on several grounds, including the improved spatial resolving power expected from use of a multitude of source illuminations of non-zero wavenumber, the ability to operate in areas of high levels of source signal spatial complexity and non-stationarity, etc. This goal would not be obtainable if one were to adopt the finite difference time-domain (FDTD) approach for the forward problem. This is particularly true for the case of MT surveys, since an enormous number of degrees of freedom are required to represent the observed MT waveforms across the large frequency bandwidth. It means that for FDTD simulation, the smallest time steps should be finer than that required to represent the highest frequency, while the number of time steps should also cover the lowest frequency. This leads to a linear system that is computationally burdensome to solve. We have implemented our code that addresses this situation through the use of a fictitious wave domain method and GPUs to speed up the computation time. We also substantially reduce the size of the linear systems by applying concepts from successive cascade decimation, through quasi-equivalent time domain decomposition. By combining these refinements, we have made good progress toward implementing the core of a full waveform joint source field/earth conductivity inverse modeling method. From results, we found the use of previous generation of CPU/GPU speeds computations by an order of magnitude over a parallel CPU only approach. In part, this arises from the use of the quasi-equivalent time domain decomposition, which shrinks the size of the linear system dramatically.

Nuclear Lessons for Cyber Security

DTIC Science & Technology

2011-01-01

major kinetic violence. In the physical world, governments have a near monopoly on large - scale use of force, the defender has an intimate knowledge of...with this transformative technology. Until now, the issue of cyber security has largely been the domain of computer experts and specialists. When the...with increasing economic returns to scale and political practices that make jurisdictional control difficult. Attacks from the informational realm

Vivaldi: A Domain-Specific Language for Volume Processing and Visualization on Distributed Heterogeneous Systems.

PubMed

Choi, Hyungsuk; Choi, Woohyuk; Quan, Tran Minh; Hildebrand, David G C; Pfister, Hanspeter; Jeong, Won-Ki

2014-12-01

As the size of image data from microscopes and telescopes increases, the need for high-throughput processing and visualization of large volumetric data has become more pressing. At the same time, many-core processors and GPU accelerators are commonplace, making high-performance distributed heterogeneous computing systems affordable. However, effectively utilizing GPU clusters is difficult for novice programmers, and even experienced programmers often fail to fully leverage the computing power of new parallel architectures due to their steep learning curve and programming complexity. In this paper, we propose Vivaldi, a new domain-specific language for volume processing and visualization on distributed heterogeneous computing systems. Vivaldi's Python-like grammar and parallel processing abstractions provide flexible programming tools for non-experts to easily write high-performance parallel computing code. Vivaldi provides commonly used functions and numerical operators for customized visualization and high-throughput image processing applications. We demonstrate the performance and usability of Vivaldi on several examples ranging from volume rendering to image segmentation.

Networking Foundations for Collaborative Computing at Internet Scope

DTIC Science & Technology

2006-01-01

network-supported synchronous multime- dia groupwork at Internet scope and for large user groups. Contributions entail an novel classification for...multimedia resources in interactive groupwork , generalized to the domain of CSCW from the “right to speak” [26]. A floor control protocol mediates access to

GPU accelerated FDTD solver and its application in MRI.

PubMed

Chi, J; Liu, F; Jin, J; Mason, D G; Crozier, S

2010-01-01

The finite difference time domain (FDTD) method is a popular technique for computational electromagnetics (CEM). The large computational power often required, however, has been a limiting factor for its applications. In this paper, we will present a graphics processing unit (GPU)-based parallel FDTD solver and its successful application to the investigation of a novel B1 shimming scheme for high-field magnetic resonance imaging (MRI). The optimized shimming scheme exhibits considerably improved transmit B(1) profiles. The GPU implementation dramatically shortened the runtime of FDTD simulation of electromagnetic field compared with its CPU counterpart. The acceleration in runtime has made such investigation possible, and will pave the way for other studies of large-scale computational electromagnetic problems in modern MRI which were previously impractical.

Broca's area: a supramodal hierarchical processor?

PubMed

Tettamanti, Marco; Weniger, Dorothea

2006-05-01

Despite the presence of shared characteristics across the different domains modulating Broca's area activity (e.g., structural analogies, as between language and music, or representational homologies, as between action execution and action observation), the question of what exactly the common denominator of such diverse brain functions is, with respect to the function of Broca's area, remains largely a debated issue. Here, we suggest that an important computational role of Broca's area may be to process hierarchical structures in a wide range of functional domains.

Restricted access Improved hydrogeophysical characterization and monitoring through parallel modeling and inversion of time-domain resistivity andinduced-polarization data

USGS Publications Warehouse

Johnson, Timothy C.; Versteeg, Roelof J.; Ward, Andy; Day-Lewis, Frederick D.; Revil, André

2010-01-01

Electrical geophysical methods have found wide use in the growing discipline of hydrogeophysics for characterizing the electrical properties of the subsurface and for monitoring subsurface processes in terms of the spatiotemporal changes in subsurface conductivity, chargeability, and source currents they govern. Presently, multichannel and multielectrode data collections systems can collect large data sets in relatively short periods of time. Practitioners, however, often are unable to fully utilize these large data sets and the information they contain because of standard desktop-computer processing limitations. These limitations can be addressed by utilizing the storage and processing capabilities of parallel computing environments. We have developed a parallel distributed-memory forward and inverse modeling algorithm for analyzing resistivity and time-domain induced polar-ization (IP) data. The primary components of the parallel computations include distributed computation of the pole solutions in forward mode, distributed storage and computation of the Jacobian matrix in inverse mode, and parallel execution of the inverse equation solver. We have tested the corresponding parallel code in three efforts: (1) resistivity characterization of the Hanford 300 Area Integrated Field Research Challenge site in Hanford, Washington, U.S.A., (2) resistivity characterization of a volcanic island in the southern Tyrrhenian Sea in Italy, and (3) resistivity and IP monitoring of biostimulation at a Superfund site in Brandywine, Maryland, U.S.A. Inverse analysis of each of these data sets would be limited or impossible in a standard serial computing environment, which underscores the need for parallel high-performance computing to fully utilize the potential of electrical geophysical methods in hydrogeophysical applications.

Exponential convergence through linear finite element discretization of stratified subdomains

NASA Astrophysics Data System (ADS)

Guddati, Murthy N.; Druskin, Vladimir; Vaziri Astaneh, Ali

2016-10-01

Motivated by problems where the response is needed at select localized regions in a large computational domain, we devise a novel finite element discretization that results in exponential convergence at pre-selected points. The key features of the discretization are (a) use of midpoint integration to evaluate the contribution matrices, and (b) an unconventional mapping of the mesh into complex space. Named complex-length finite element method (CFEM), the technique is linked to Padé approximants that provide exponential convergence of the Dirichlet-to-Neumann maps and thus the solution at specified points in the domain. Exponential convergence facilitates drastic reduction in the number of elements. This, combined with sparse computation associated with linear finite elements, results in significant reduction in the computational cost. The paper presents the basic ideas of the method as well as illustration of its effectiveness for a variety of problems involving Laplace, Helmholtz and elastodynamics equations.

QuEST for malware type-classification

NASA Astrophysics Data System (ADS)

Vaughan, Sandra L.; Mills, Robert F.; Grimaila, Michael R.; Peterson, Gilbert L.; Oxley, Mark E.; Dube, Thomas E.; Rogers, Steven K.

2015-05-01

Current cyber-related security and safety risks are unprecedented, due in no small part to information overload and skilled cyber-analyst shortages. Advances in decision support and Situation Awareness (SA) tools are required to support analysts in risk mitigation. Inspired by human intelligence, research in Artificial Intelligence (AI) and Computational Intelligence (CI) have provided successful engineering solutions in complex domains including cyber. Current AI approaches aggregate large volumes of data to infer the general from the particular, i.e. inductive reasoning (pattern-matching) and generally cannot infer answers not previously programmed. Whereas humans, rarely able to reason over large volumes of data, have successfully reached the top of the food chain by inferring situations from partial or even partially incorrect information, i.e. abductive reasoning (pattern-completion); generating a hypothetical explanation of observations. In order to achieve an engineering advantage in computational decision support and SA we leverage recent research in human consciousness, the role consciousness plays in decision making, modeling the units of subjective experience which generate consciousness, qualia. This paper introduces a novel computational implementation of a Cognitive Modeling Architecture (CMA) which incorporates concepts of consciousness. We apply our model to the malware type-classification task. The underlying methodology and theories are generalizable to many domains.

Wasatch: An architecture-proof multiphysics development environment using a Domain Specific Language and graph theory

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

Saad, Tony; Sutherland, James C.

To address the coding and software challenges of modern hybrid architectures, we propose an approach to multiphysics code development for high-performance computing. This approach is based on using a Domain Specific Language (DSL) in tandem with a directed acyclic graph (DAG) representation of the problem to be solved that allows runtime algorithm generation. When coupled with a large-scale parallel framework, the result is a portable development framework capable of executing on hybrid platforms and handling the challenges of multiphysics applications. In addition, we share our experience developing a code in such an environment – an effort that spans an interdisciplinarymore » team of engineers and computer scientists.« less

Wasatch: An architecture-proof multiphysics development environment using a Domain Specific Language and graph theory

DOE PAGES

Saad, Tony; Sutherland, James C.

2016-05-04

To address the coding and software challenges of modern hybrid architectures, we propose an approach to multiphysics code development for high-performance computing. This approach is based on using a Domain Specific Language (DSL) in tandem with a directed acyclic graph (DAG) representation of the problem to be solved that allows runtime algorithm generation. When coupled with a large-scale parallel framework, the result is a portable development framework capable of executing on hybrid platforms and handling the challenges of multiphysics applications. In addition, we share our experience developing a code in such an environment – an effort that spans an interdisciplinarymore » team of engineers and computer scientists.« less

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

NASA Astrophysics Data System (ADS)

Teijeiro, C.; Hammerschmidt, T.; Drautz, R.; Sutmann, G.

2016-07-01

Analytic bond-order potentials (BOPs) provide a way to compute atomistic properties with controllable accuracy. For large-scale computations of heterogeneous compounds at the atomistic level, both the computational efficiency and memory demand of BOP implementations have to be optimized. Since the evaluation of BOPs is a local operation within a finite environment, the parallelization concepts known from short-range interacting particle simulations can be applied to improve the performance of these simulations. In this work, several efficient parallelization methods for BOPs that use three-dimensional domain decomposition schemes are described. The schemes are implemented into the bond-order potential code BOPfox, and their performance is measured in a series of benchmarks. Systems of up to several millions of atoms are simulated on a high performance computing system, and parallel scaling is demonstrated for up to thousands of processors.

Large Scale Portability of Hospital Information System Software

PubMed Central

Munnecke, Thomas H.; Kuhn, Ingeborg M.

1986-01-01

As part of its Decentralized Hospital Computer Program (DHCP) the Veterans Administration installed new hospital information systems in 169 of its facilities during 1984 and 1985. The application software for these systems is based on the ANS MUMPS language, is public domain, and is designed to be operating system and hardware independent. The software, developed by VA employees, is built upon a layered approach, where application packages layer on a common data dictionary which is supported by a Kernel of software. Communications between facilities are based on public domain Department of Defense ARPA net standards for domain naming, mail transfer protocols, and message formats, layered on a variety of communications technologies.

Errors due to the truncation of the computational domain in static three-dimensional electrical impedance tomography.

PubMed

Vauhkonen, P J; Vauhkonen, M; Kaipio, J P

2000-02-01

In electrical impedance tomography (EIT), an approximation for the internal resistivity distribution is computed based on the knowledge of the injected currents and measured voltages on the surface of the body. The currents spread out in three dimensions and therefore off-plane structures have a significant effect on the reconstructed images. A question arises: how far from the current carrying electrodes should the discretized model of the object be extended? If the model is truncated too near the electrodes, errors are produced in the reconstructed images. On the other hand if the model is extended very far from the electrodes the computational time may become too long in practice. In this paper the model truncation problem is studied with the extended finite element method. Forward solutions obtained using so-called infinite elements, long finite elements and separable long finite elements are compared to the correct solution. The effects of the truncation of the computational domain on the reconstructed images are also discussed and results from the three-dimensional (3D) sensitivity analysis are given. We show that if the finite element method with ordinary elements is used in static 3D EIT, the dimension of the problem can become fairly large if the errors associated with the domain truncation are to be avoided.

Reconstituting protein interaction networks using parameter-dependent domain-domain interactions

PubMed Central

2013-01-01

Background We can describe protein-protein interactions (PPIs) as sets of distinct domain-domain interactions (DDIs) that mediate the physical interactions between proteins. Experimental data confirm that DDIs are more consistent than their corresponding PPIs, lending support to the notion that analyses of DDIs may improve our understanding of PPIs and lead to further insights into cellular function, disease, and evolution. However, currently available experimental DDI data cover only a small fraction of all existing PPIs and, in the absence of structural data, determining which particular DDI mediates any given PPI is a challenge. Results We present two contributions to the field of domain interaction analysis. First, we introduce a novel computational strategy to merge domain annotation data from multiple databases. We show that when we merged yeast domain annotations from six annotation databases we increased the average number of domains per protein from 1.05 to 2.44, bringing it closer to the estimated average value of 3. Second, we introduce a novel computational method, parameter-dependent DDI selection (PADDS), which, given a set of PPIs, extracts a small set of domain pairs that can reconstruct the original set of protein interactions, while attempting to minimize false positives. Based on a set of PPIs from multiple organisms, our method extracted 27% more experimentally detected DDIs than existing computational approaches. Conclusions We have provided a method to merge domain annotation data from multiple sources, ensuring large and consistent domain annotation for any given organism. Moreover, we provided a method to extract a small set of DDIs from the underlying set of PPIs and we showed that, in contrast to existing approaches, our method was not biased towards DDIs with low or high occurrence counts. Finally, we used these two methods to highlight the influence of the underlying annotation density on the characteristics of extracted DDIs. Although increased annotations greatly expanded the possible DDIs, the lack of knowledge of the true biological false positive interactions still prevents an unambiguous assignment of domain interactions responsible for all protein network interactions. Executable files and examples are given at: http://www.bhsai.org/downloads/padds/ PMID:23651452

A thermodynamic definition of protein domains.

PubMed

Porter, Lauren L; Rose, George D

2012-06-12

Protein domains are conspicuous structural units in globular proteins, and their identification has been a topic of intense biochemical interest dating back to the earliest crystal structures. Numerous disparate domain identification algorithms have been proposed, all involving some combination of visual intuition and/or structure-based decomposition. Instead, we present a rigorous, thermodynamically-based approach that redefines domains as cooperative chain segments. In greater detail, most small proteins fold with high cooperativity, meaning that the equilibrium population is dominated by completely folded and completely unfolded molecules, with a negligible subpopulation of partially folded intermediates. Here, we redefine structural domains in thermodynamic terms as cooperative folding units, based on m-values, which measure the cooperativity of a protein or its substructures. In our analysis, a domain is equated to a contiguous segment of the folded protein whose m-value is largely unaffected when that segment is excised from its parent structure. Defined in this way, a domain is a self-contained cooperative unit; i.e., its cooperativity depends primarily upon intrasegment interactions, not intersegment interactions. Implementing this concept computationally, the domains in a large representative set of proteins were identified; all exhibit consistency with experimental findings. Specifically, our domain divisions correspond to the experimentally determined equilibrium folding intermediates in a set of nine proteins. The approach was also proofed against a representative set of 71 additional proteins, again with confirmatory results. Our reframed interpretation of a protein domain transforms an indeterminate structural phenomenon into a quantifiable molecular property grounded in solution thermodynamics.

Algebraic multigrid domain and range decomposition (AMG-DD / AMG-RD)*

DOE PAGES

Bank, R.; Falgout, R. D.; Jones, T.; ...

2015-10-29

In modern large-scale supercomputing applications, algebraic multigrid (AMG) is a leading choice for solving matrix equations. However, the high cost of communication relative to that of computation is a concern for the scalability of traditional implementations of AMG on emerging architectures. This paper introduces two new algebraic multilevel algorithms, algebraic multigrid domain decomposition (AMG-DD) and algebraic multigrid range decomposition (AMG-RD), that replace traditional AMG V-cycles with a fully overlapping domain decomposition approach. While the methods introduced here are similar in spirit to the geometric methods developed by Brandt and Diskin [Multigrid solvers on decomposed domains, in Domain Decomposition Methods inmore » Science and Engineering, Contemp. Math. 157, AMS, Providence, RI, 1994, pp. 135--155], Mitchell [Electron. Trans. Numer. Anal., 6 (1997), pp. 224--233], and Bank and Holst [SIAM J. Sci. Comput., 22 (2000), pp. 1411--1443], they differ primarily in that they are purely algebraic: AMG-RD and AMG-DD trade communication for computation by forming global composite “grids” based only on the matrix, not the geometry. (As is the usual AMG convention, “grids” here should be taken only in the algebraic sense, regardless of whether or not it corresponds to any geometry.) Another important distinguishing feature of AMG-RD and AMG-DD is their novel residual communication process that enables effective parallel computation on composite grids, avoiding the all-to-all communication costs of the geometric methods. The main purpose of this paper is to study the potential of these two algebraic methods as possible alternatives to existing AMG approaches for future parallel machines. As a result, this paper develops some theoretical properties of these methods and reports on serial numerical tests of their convergence properties over a spectrum of problem parameters.« less

Cortical circuitry implementing graphical models.

PubMed

Litvak, Shai; Ullman, Shimon

2009-11-01

In this letter, we develop and simulate a large-scale network of spiking neurons that approximates the inference computations performed by graphical models. Unlike previous related schemes, which used sum and product operations in either the log or linear domains, the current model uses an inference scheme based on the sum and maximization operations in the log domain. Simulations show that using these operations, a large-scale circuit, which combines populations of spiking neurons as basic building blocks, is capable of finding close approximations to the full mathematical computations performed by graphical models within a few hundred milliseconds. The circuit is general in the sense that it can be wired for any graph structure, it supports multistate variables, and it uses standard leaky integrate-and-fire neuronal units. Following previous work, which proposed relations between graphical models and the large-scale cortical anatomy, we focus on the cortical microcircuitry and propose how anatomical and physiological aspects of the local circuitry may map onto elements of the graphical model implementation. We discuss in particular the roles of three major types of inhibitory neurons (small fast-spiking basket cells, large layer 2/3 basket cells, and double-bouquet neurons), subpopulations of strongly interconnected neurons with their unique connectivity patterns in different cortical layers, and the possible role of minicolumns in the realization of the population-based maximum operation.

The potential benefits of photonics in the computing platform

NASA Astrophysics Data System (ADS)

Bautista, Jerry

2005-03-01

The increase in computational requirements for real-time image processing, complex computational fluid dynamics, very large scale data mining in the health industry/Internet, and predictive models for financial markets are driving computer architects to consider new paradigms that rely upon very high speed interconnects within and between computing elements. Further challenges result from reduced power requirements, reduced transmission latency, and greater interconnect density. Optical interconnects may solve many of these problems with the added benefit extended reach. In addition, photonic interconnects provide relative EMI immunity which is becoming an increasing issue with a greater dependence on wireless connectivity. However, to be truly functional, the optical interconnect mesh should be able to support arbitration, addressing, etc. completely in the optical domain with a BER that is more stringent than "traditional" communication requirements. Outlined are challenges in the advanced computing environment, some possible optical architectures and relevant platform technologies, as well roughly sizing these opportunities which are quite large relative to the more "traditional" optical markets.

Computer-assisted education and interdisciplinary breast cancer diagnosis

NASA Astrophysics Data System (ADS)

Whatmough, Pamela; Gale, Alastair G.; Wilson, A. R. M.

1996-04-01

The diagnosis of breast disease for screening or symptomatic women is largely arrived at by a multi-disciplinary team. We report work on the development and assessment of an inter- disciplinary computer based learning system to support the diagnosis of this disease. The diagnostic process is first modelled from different viewpoints and then appropriate knowledge structures pertinent to the domains of radiologist, pathologist and surgeon are depicted. Initially the underlying inter-relationships of the mammographic diagnostic approach were detailed which is largely considered here. Ultimately a system is envisaged which will link these specialties and act as a diagnostic aid as well as a multi-media educational system.

UFO: a web server for ultra-fast functional profiling of whole genome protein sequences.

PubMed

Meinicke, Peter

2009-09-02

Functional profiling is a key technique to characterize and compare the functional potential of entire genomes. The estimation of profiles according to an assignment of sequences to functional categories is a computationally expensive task because it requires the comparison of all protein sequences from a genome with a usually large database of annotated sequences or sequence families. Based on machine learning techniques for Pfam domain detection, the UFO web server for ultra-fast functional profiling allows researchers to process large protein sequence collections instantaneously. Besides the frequencies of Pfam and GO categories, the user also obtains the sequence specific assignments to Pfam domain families. In addition, a comparison with existing genomes provides dissimilarity scores with respect to 821 reference proteomes. Considering the underlying UFO domain detection, the results on 206 test genomes indicate a high sensitivity of the approach. In comparison with current state-of-the-art HMMs, the runtime measurements show a considerable speed up in the range of four orders of magnitude. For an average size prokaryotic genome, the computation of a functional profile together with its comparison typically requires about 10 seconds of processing time. For the first time the UFO web server makes it possible to get a quick overview on the functional inventory of newly sequenced organisms. The genome scale comparison with a large number of precomputed profiles allows a first guess about functionally related organisms. The service is freely available and does not require user registration or specification of a valid email address.

Planetesimal Formation through the Streaming Instability

NASA Astrophysics Data System (ADS)

Yang, Chao-Chin; Johansen, Anders; Schäfer, Urs

2015-12-01

The streaming instability is a promising mechanism to circumvent the barriers in direct dust growth and lead to the formation of planetesimals, as demonstrated by many previous studies. In order to resolve the thin layer of solids, however, most of these studies were focused on a local region of a protoplanetary disk with a limited simulation domain. It remains uncertain how the streaming instability is affected by the disk gas on large scales, and models that have sufficient dynamical range to capture both the thin particle layer and the large-scale disk dynamics are required.We hereby systematically push the limits of the computational domain up to more than the gas scale height, and study the particle-gas interaction on large scales in the saturated state of the streaming instability and the initial mass function of the resulting planetesimals. To overcome the numerical challenges posed by this kind of models, we have developed a new technique to simultaneously relieve the stringent time step constraints due to small-sized particles and strong local solid concentrations. Using these models, we demonstrate that the streaming instability can drive multiple radial, filamentary concentrations of solids, implying that planetesimals are born in well separated belt-like structures. We also find that the initial mass function of planetesimals via the streaming instability has a characteristic exponential form, which is robust against computational domain as well as resolution. These findings will help us further constrain the cosmochemical history of the Solar system as well as the planet formation theory in general.

A Frequency-Domain Implementation of a Sliding-Window Traffic Sign Detector for Large Scale Panoramic Datasets

NASA Astrophysics Data System (ADS)

Creusen, I. M.; Hazelhoff, L.; De With, P. H. N.

2013-10-01

In large-scale automatic traffic sign surveying systems, the primary computational effort is concentrated at the traffic sign detection stage. This paper focuses on reducing the computational load of particularly the sliding window object detection algorithm which is employed for traffic sign detection. Sliding-window object detectors often use a linear SVM to classify the features in a window. In this case, the classification can be seen as a convolution of the feature maps with the SVM kernel. It is well known that convolution can be efficiently implemented in the frequency domain, for kernels larger than a certain size. We show that by careful reordering of sliding-window operations, most of the frequency-domain transformations can be eliminated, leading to a substantial increase in efficiency. Additionally, we suggest to use the overlap-add method to keep the memory use within reasonable bounds. This allows us to keep all the transformed kernels in memory, thereby eliminating even more domain transformations, and allows all scales in a multiscale pyramid to be processed using the same set of transformed kernels. For a typical sliding-window implementation, we have found that the detector execution performance improves with a factor of 5.3. As a bonus, many of the detector improvements from literature, e.g. chi-squared kernel approximations, sub-class splitting algorithms etc., can be more easily applied at a lower performance penalty because of an improved scalability.

Aggregating Data for Computational Toxicology Applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

PubMed Central

Judson, Richard S.; Martin, Matthew T.; Egeghy, Peter; Gangwal, Sumit; Reif, David M.; Kothiya, Parth; Wolf, Maritja; Cathey, Tommy; Transue, Thomas; Smith, Doris; Vail, James; Frame, Alicia; Mosher, Shad; Cohen Hubal, Elaine A.; Richard, Ann M.

2012-01-01

Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built using open source tools and is freely available to download. This review describes the organization of the data repository and provides selected examples of use cases. PMID:22408426

Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System.

PubMed

Judson, Richard S; Martin, Matthew T; Egeghy, Peter; Gangwal, Sumit; Reif, David M; Kothiya, Parth; Wolf, Maritja; Cathey, Tommy; Transue, Thomas; Smith, Doris; Vail, James; Frame, Alicia; Mosher, Shad; Cohen Hubal, Elaine A; Richard, Ann M

2012-01-01

Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of chemical toxicity and for predicting toxicity of new chemicals and products. A key feature of such approaches is their reliance on knowledge extracted from large collections of data and data sets in computable formats. The U.S. Environmental Protection Agency (EPA) has developed a large data resource called ACToR (Aggregated Computational Toxicology Resource) to support these data-intensive efforts. ACToR comprises four main repositories: core ACToR (chemical identifiers and structures, and summary data on hazard, exposure, use, and other domains), ToxRefDB (Toxicity Reference Database, a compilation of detailed in vivo toxicity data from guideline studies), ExpoCastDB (detailed human exposure data from observational studies of selected chemicals), and ToxCastDB (data from high-throughput screening programs, including links to underlying biological information related to genes and pathways). The EPA DSSTox (Distributed Structure-Searchable Toxicity) program provides expert-reviewed chemical structures and associated information for these and other high-interest public inventories. Overall, the ACToR system contains information on about 400,000 chemicals from 1100 different sources. The entire system is built using open source tools and is freely available to download. This review describes the organization of the data repository and provides selected examples of use cases.

Knowledge Discovery from Climate Data using Graph-Based Methods

NASA Astrophysics Data System (ADS)

Steinhaeuser, K.

2012-04-01

Climate and Earth sciences have recently experienced a rapid transformation from a historically data-poor to a data-rich environment, thus bringing them into the realm of the Fourth Paradigm of scientific discovery - a term coined by the late Jim Gray (Hey et al. 2009), the other three being theory, experimentation and computer simulation. In particular, climate-related observations from remote sensors on satellites and weather radars, in situ sensors and sensor networks, as well as outputs of climate or Earth system models from large-scale simulations, provide terabytes of spatio-temporal data. These massive and information-rich datasets offer a significant opportunity for advancing climate science and our understanding of the global climate system, yet current analysis techniques are not able to fully realize their potential benefits. We describe a class of computational approaches, specifically from the data mining and machine learning domains, which may be novel to the climate science domain and can assist in the analysis process. Computer scientists have developed spatial and spatio-temporal analysis techniques for a number of years now, and many of them may be applicable and/or adaptable to problems in climate science. We describe a large-scale, NSF-funded project aimed at addressing climate science question using computational analysis methods; team members include computer scientists, statisticians, and climate scientists from various backgrounds. One of the major thrusts is in the development of graph-based methods, and several illustrative examples of recent work in this area will be presented.

Information Weighted Consensus for Distributed Estimation in Vision Networks

ERIC Educational Resources Information Center

Kamal, Ahmed Tashrif

2013-01-01

Due to their high fault-tolerance, ease of installation and scalability to large networks, distributed algorithms have recently gained immense popularity in the sensor networks community, especially in computer vision. Multi-target tracking in a camera network is one of the fundamental problems in this domain. Distributed estimation algorithms…

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

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

Guo, Yang; Sivalingam, Kantharuban; Neese, Frank, E-mail: Frank.Neese@cec.mpg.de

2016-03-07

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still twomore » important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.« less

Implementation and performance of FDPS: a framework for developing parallel particle simulation codes

NASA Astrophysics Data System (ADS)

Iwasawa, Masaki; Tanikawa, Ataru; Hosono, Natsuki; Nitadori, Keigo; Muranushi, Takayuki; Makino, Junichiro

2016-08-01

We present the basic idea, implementation, measured performance, and performance model of FDPS (Framework for Developing Particle Simulators). FDPS is an application-development framework which helps researchers to develop simulation programs using particle methods for large-scale distributed-memory parallel supercomputers. A particle-based simulation program for distributed-memory parallel computers needs to perform domain decomposition, exchange of particles which are not in the domain of each computing node, and gathering of the particle information in other nodes which are necessary for interaction calculation. Also, even if distributed-memory parallel computers are not used, in order to reduce the amount of computation, algorithms such as the Barnes-Hut tree algorithm or the Fast Multipole Method should be used in the case of long-range interactions. For short-range interactions, some methods to limit the calculation to neighbor particles are required. FDPS provides all of these functions which are necessary for efficient parallel execution of particle-based simulations as "templates," which are independent of the actual data structure of particles and the functional form of the particle-particle interaction. By using FDPS, researchers can write their programs with the amount of work necessary to write a simple, sequential and unoptimized program of O(N2) calculation cost, and yet the program, once compiled with FDPS, will run efficiently on large-scale parallel supercomputers. A simple gravitational N-body program can be written in around 120 lines. We report the actual performance of these programs and the performance model. The weak scaling performance is very good, and almost linear speed-up was obtained for up to the full system of the K computer. The minimum calculation time per timestep is in the range of 30 ms (N = 107) to 300 ms (N = 109). These are currently limited by the time for the calculation of the domain decomposition and communication necessary for the interaction calculation. We discuss how we can overcome these bottlenecks.

Exploring dangerous neighborhoods: Latent Semantic Analysis and computing beyond the bounds of the familiar

PubMed Central

Cohen, Trevor; Blatter, Brett; Patel, Vimla

2005-01-01

Certain applications require computer systems to approximate intended human meaning. This is achievable in constrained domains with a finite number of concepts. Areas such as psychiatry, however, draw on concepts from the world-at-large. A knowledge structure with broad scope is required to comprehend such domains. Latent Semantic Analysis (LSA) is an unsupervised corpus-based statistical method that derives quantitative estimates of the similarity between words and documents from their contextual usage statistics. The aim of this research was to evaluate the ability of LSA to derive meaningful associations between concepts relevant to the assessment of dangerousness in psychiatry. An expert reference model of dangerousness was used to guide the construction of a relevant corpus. Derived associations between words in the corpus were evaluated qualitatively. A similarity-based scoring function was used to assign dangerousness categories to discharge summaries. LSA was shown to derive intuitive relationships between concepts and correlated significantly better than random with human categorization of psychiatric discharge summaries according to dangerousness. The use of LSA to derive a simulated knowledge structure can extend the scope of computer systems beyond the boundaries of constrained conceptual domains. PMID:16779020

Perfectly matched layers in a divergence preserving ADI scheme for electromagnetics

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

Kraus, C.; ETH Zurich, Chair of Computational Science, 8092 Zuerich; Adelmann, A., E-mail: andreas.adelmann@psi.ch

For numerical simulations of highly relativistic and transversely accelerated charged particles including radiation fast algorithms are needed. While the radiation in particle accelerators has wavelengths in the order of 100 {mu}m the computational domain has dimensions roughly five orders of magnitude larger resulting in very large mesh sizes. The particles are confined to a small area of this domain only. To resolve the smallest scales close to the particles subgrids are envisioned. For reasons of stability the alternating direction implicit (ADI) scheme by Smithe et al. [D.N. Smithe, J.R. Cary, J.A. Carlsson, Divergence preservation in the ADI algorithms for electromagnetics,more » J. Comput. Phys. 228 (2009) 7289-7299] for Maxwell equations has been adopted. At the boundary of the domain absorbing boundary conditions have to be employed to prevent reflection of the radiation. In this paper we show how the divergence preserving ADI scheme has to be formulated in perfectly matched layers (PML) and compare the performance in several scenarios.« less

PARAVT: Parallel Voronoi tessellation code

NASA Astrophysics Data System (ADS)

González, R. E.

2016-10-01

In this study, we present a new open source code for massive parallel computation of Voronoi tessellations (VT hereafter) in large data sets. The code is focused for astrophysical purposes where VT densities and neighbors are widely used. There are several serial Voronoi tessellation codes, however no open source and parallel implementations are available to handle the large number of particles/galaxies in current N-body simulations and sky surveys. Parallelization is implemented under MPI and VT using Qhull library. Domain decomposition takes into account consistent boundary computation between tasks, and includes periodic conditions. In addition, the code computes neighbors list, Voronoi density, Voronoi cell volume, density gradient for each particle, and densities on a regular grid. Code implementation and user guide are publicly available at https://github.com/regonzar/paravt.

High-frequency CAD-based scattering model: SERMAT

NASA Astrophysics Data System (ADS)

Goupil, D.; Boutillier, M.

1991-09-01

Specifications for an industrial radar cross section (RCS) calculation code are given: it must be able to exchange data with many computer aided design (CAD) systems, it must be fast, and it must have powerful graphic tools. Classical physical optics (PO) and equivalent currents (EC) techniques have proven their efficiency on simple objects for a long time. Difficult geometric problems occur when objects with very complex shapes have to be computed. Only a specific geometric code can solve these problems. We have established that, once these problems have been solved: (1) PO and EC give good results on complex objects of large size compared to wavelength; and (2) the implementation of these objects in a software package (SERMAT) allows fast and sufficiently precise domain RCS calculations to meet industry requirements in the domain of stealth.

Pulse bifurcations and instabilities in an excitable medium: Computations in finite ring domains

NASA Astrophysics Data System (ADS)

Or-Guil, M.; Krishnan, J.; Kevrekidis, I. G.; Bär, M.

2001-10-01

We investigate the instabilities and bifurcations of traveling pulses in a model excitable medium; in particular, we discuss three different scenarios involving either the loss of stability or disappearance of stable pulses. In numerical simulations beyond the instabilities we observe replication of pulses (``backfiring'') resulting in complex periodic or spatiotemporally chaotic dynamics as well as modulated traveling pulses. We approximate the linear stability of traveling pulses through computations in a finite albeit large domain with periodic boundary conditions. The critical eigenmodes at the onset of the instabilities are related to the resulting spatiotemporal dynamics and ``act'' upon the back of the pulses. The first scenario has been analyzed earlier [M. G. Zimmermann et al., Physica D 110, 92 (1997)] for high excitability (low excitation threshold): it involves the collision of a stable pulse branch with an unstable pulse branch in a so-called T point. In the framework of traveling wave ordinary differential equations, pulses correspond to homoclinic orbits and the T point to a double heteroclinic loop. We investigate this transition for a pulse in a domain with finite length and periodic boundary conditions. Numerical evidence of the proximity of the infinite-domain T point in this setup appears in the form of two saddle node bifurcations. Alternatively, for intermediate excitation threshold, an entire cascade of saddle nodes causing a ``spiraling'' of the pulse branch appears near the parameter values corresponding to the infinite-domain T point. Backfiring appears at the first saddle-node bifurcation, which limits the existence region of stable pulses. The third case found in the model for large excitation threshold is an oscillatory instability giving rise to ``breathing,'' traveling pulses that periodically vary in width and speed.

A hybrid modelling approach for predicting ground vibration from trains

NASA Astrophysics Data System (ADS)

Triepaischajonsak, N.; Thompson, D. J.

2015-01-01

The prediction of ground vibration from trains presents a number of difficulties. The ground is effectively an infinite medium, often with a layered structure and with properties that may vary greatly from one location to another. The vibration from a passing train forms a transient event, which limits the usefulness of steady-state frequency domain models. Moreover, there is often a need to consider vehicle/track interaction in more detail than is commonly used in frequency domain models, such as the 2.5D approach, while maintaining the computational efficiency of the latter. However, full time-domain approaches involve large computation times, particularly where three-dimensional ground models are required. Here, a hybrid modelling approach is introduced. The vehicle/track interaction is calculated in the time domain in order to be able t account directly for effects such as the discrete sleeper spacing. Forces acting on the ground are extracted from this first model and used in a second model to predict the ground response at arbitrary locations. In the present case the second model is a layered ground model operating in the frequency domain. Validation of the approach is provided by comparison with an existing frequency domain model. The hybrid model is then used to study the sleeper-passing effect, which is shown to be less significant than excitation due to track unevenness in all the cases considered.

Helicopter external noise prediction and reduction

NASA Astrophysics Data System (ADS)

Lewy, Serge

Helicopter external noise is a major challenge for the manufacturers, both in the civil domain and in the military domain. The strongest acoustic sources are due to the main rotor. Two flight conditions are analyzed in detail because radiated sound is then very loud and very impulsive: (1) high-speed flight, with large thickness and shear terms on the advancing blade side; and (2) descent flight, with blade-vortex interaction for certain rates of descent. In both cases, computational results were obtained and tests on new blade designs have been conducted in wind tunnels. These studies prove that large noise reduction can be achieved. It is shown in conclusion, however, that the other acoustic sources (tail rotor, turboshaft engines) must not be neglected to define a quiet helicopter.

Fast H-DROP: A thirty times accelerated version of H-DROP for interactive SVM-based prediction of helical domain linkers

NASA Astrophysics Data System (ADS)

Richa, Tambi; Ide, Soichiro; Suzuki, Ryosuke; Ebina, Teppei; Kuroda, Yutaka

2017-02-01

Efficient and rapid prediction of domain regions from amino acid sequence information alone is often required for swift structural and functional characterization of large multi-domain proteins. Here we introduce Fast H-DROP, a thirty times accelerated version of our previously reported H-DROP (Helical Domain linker pRediction using OPtimal features), which is unique in specifically predicting helical domain linkers (boundaries). Fast H-DROP, analogously to H-DROP, uses optimum features selected from a set of 3000 ones by combining a random forest and a stepwise feature selection protocol. We reduced the computational time from 8.5 min per sequence in H-DROP to 14 s per sequence in Fast H-DROP on an 8 Xeon processor Linux server by using SWISS-PROT instead of Genbank non-redundant (nr) database for generating the PSSMs. The sensitivity and precision of Fast H-DROP assessed by cross-validation were 33.7 and 36.2%, which were merely 2% lower than that of H-DROP. The reduced computational time of Fast H-DROP, without affecting prediction performances, makes it more interactive and user-friendly. Fast H-DROP and H-DROP are freely available from http://domserv.lab.tuat.ac.jp/.

Time-domain hybrid method for simulating large amplitude motions of ships advancing in waves

NASA Astrophysics Data System (ADS)

Liu, Shukui; Papanikolaou, Apostolos D.

2011-03-01

Typical results obtained by a newly developed, nonlinear time domain hybrid method for simulating large amplitude motions of ships advancing with constant forward speed in waves are presented. The method is hybrid in the way of combining a time-domain transient Green function method and a Rankine source method. The present approach employs a simple double integration algorithm with respect to time to simulate the free-surface boundary condition. During the simulation, the diffraction and radiation forces are computed by pressure integration over the mean wetted surface, whereas the incident wave and hydrostatic restoring forces/moments are calculated on the instantaneously wetted surface of the hull. Typical numerical results of application of the method to the seakeeping performance of a standard containership, namely the ITTC S175, are herein presented. Comparisons have been made between the results from the present method, the frequency domain 3D panel method (NEWDRIFT) of NTUA-SDL and available experimental data and good agreement has been observed for all studied cases between the results of the present method and comparable other data.

Peer Review-Based Scripted Collaboration to Support Domain-Specific and Domain-General Knowledge Acquisition in Computer Science

ERIC Educational Resources Information Center

Demetriadis, Stavros; Egerter, Tina; Hanisch, Frank; Fischer, Frank

2011-01-01

This study investigates the effectiveness of using peer review in the context of scripted collaboration to foster both domain-specific and domain-general knowledge acquisition in the computer science domain. Using a one-factor design with a script and a control condition, students worked in small groups on a series of computer science problems…

37 CFR 201.26 - Recordation of documents pertaining to computer shareware and donation of public domain computer...

Code of Federal Regulations, 2014 CFR

2014-07-01

... pertaining to computer shareware and donation of public domain computer software. 201.26 Section 201.26... of public domain computer software. (a) General. This section prescribes the procedures for... software under section 805 of Public Law 101-650, 104 Stat. 5089 (1990). Documents recorded in the...

Provenance Challenges for Earth Science Dataset Publication

NASA Technical Reports Server (NTRS)

Tilmes, Curt

2011-01-01

Modern science is increasingly dependent on computational analysis of very large data sets. Organizing, referencing, publishing those data has become a complex problem. Published research that depends on such data often fails to cite the data in sufficient detail to allow an independent scientist to reproduce the original experiments and analyses. This paper explores some of the challenges related to data identification, equivalence and reproducibility in the domain of data intensive scientific processing. It will use the example of Earth Science satellite data, but the challenges also apply to other domains.

n-body simulations using message passing parallel computers.

NASA Astrophysics Data System (ADS)

Grama, A. Y.; Kumar, V.; Sameh, A.

The authors present new parallel formulations of the Barnes-Hut method for n-body simulations on message passing computers. These parallel formulations partition the domain efficiently incurring minimal communication overhead. This is in contrast to existing schemes that are based on sorting a large number of keys or on the use of global data structures. The new formulations are augmented by alternate communication strategies which serve to minimize communication overhead. The impact of these communication strategies is experimentally studied. The authors report on experimental results obtained from an astrophysical simulation on an nCUBE2 parallel computer.

Co-evolutionary Analysis of Domains in Interacting Proteins Reveals Insights into Domain–Domain Interactions Mediating Protein–Protein Interactions

PubMed Central

Jothi, Raja; Cherukuri, Praveen F.; Tasneem, Asba; Przytycka, Teresa M.

2006-01-01

Recent advances in functional genomics have helped generate large-scale high-throughput protein interaction data. Such networks, though extremely valuable towards molecular level understanding of cells, do not provide any direct information about the regions (domains) in the proteins that mediate the interaction. Here, we performed co-evolutionary analysis of domains in interacting proteins in order to understand the degree of co-evolution of interacting and non-interacting domains. Using a combination of sequence and structural analysis, we analyzed protein–protein interactions in F1-ATPase, Sec23p/Sec24p, DNA-directed RNA polymerase and nuclear pore complexes, and found that interacting domain pair(s) for a given interaction exhibits higher level of co-evolution than the noninteracting domain pairs. Motivated by this finding, we developed a computational method to test the generality of the observed trend, and to predict large-scale domain–domain interactions. Given a protein–protein interaction, the proposed method predicts the domain pair(s) that is most likely to mediate the protein interaction. We applied this method on the yeast interactome to predict domain–domain interactions, and used known domain–domain interactions found in PDB crystal structures to validate our predictions. Our results show that the prediction accuracy of the proposed method is statistically significant. Comparison of our prediction results with those from two other methods reveals that only a fraction of predictions are shared by all the three methods, indicating that the proposed method can detect known interactions missed by other methods. We believe that the proposed method can be used with other methods to help identify previously unrecognized domain–domain interactions on a genome scale, and could potentially help reduce the search space for identifying interaction sites. PMID:16949097

Role of Soft Computing Approaches in HealthCare Domain: A Mini Review.

PubMed

Gambhir, Shalini; Malik, Sanjay Kumar; Kumar, Yugal

2016-12-01

In the present era, soft computing approaches play a vital role in solving the different kinds of problems and provide promising solutions. Due to popularity of soft computing approaches, these approaches have also been applied in healthcare data for effectively diagnosing the diseases and obtaining better results in comparison to traditional approaches. Soft computing approaches have the ability to adapt itself according to problem domain. Another aspect is a good balance between exploration and exploitation processes. These aspects make soft computing approaches more powerful, reliable and efficient. The above mentioned characteristics make the soft computing approaches more suitable and competent for health care data. The first objective of this review paper is to identify the various soft computing approaches which are used for diagnosing and predicting the diseases. Second objective is to identify various diseases for which these approaches are applied. Third objective is to categories the soft computing approaches for clinical support system. In literature, it is found that large number of soft computing approaches have been applied for effectively diagnosing and predicting the diseases from healthcare data. Some of these are particle swarm optimization, genetic algorithm, artificial neural network, support vector machine etc. A detailed discussion on these approaches are presented in literature section. This work summarizes various soft computing approaches used in healthcare domain in last one decade. These approaches are categorized in five different categories based on the methodology, these are classification model based system, expert system, fuzzy and neuro fuzzy system, rule based system and case based system. Lot of techniques are discussed in above mentioned categories and all discussed techniques are summarized in the form of tables also. This work also focuses on accuracy rate of soft computing technique and tabular information is provided for each category including author details, technique, disease and utility/accuracy.

Time-Domain Computation Of Electromagnetic Fields In MMICs

NASA Technical Reports Server (NTRS)

Lansing, Faiza S.; Rascoe, Daniel L.

1995-01-01

Maxwell's equations solved on three-dimensional, conformed orthogonal grids by finite-difference techniques. Method of computing frequency-dependent electrical parameters of monolithic microwave integrated circuit (MMIC) involves time-domain computation of propagation of electromagnetic field in response to excitation by single pulse at input terminal, followed by computation of Fourier transforms to obtain frequency-domain response from time-domain response. Parameters computed include electric and magnetic fields, voltages, currents, impedances, scattering parameters, and effective dielectric constants. Powerful and efficient means for analyzing performance of even complicated MMIC.

A physics-motivated Centroidal Voronoi Particle domain decomposition method

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

Fu, Lin, E-mail: lin.fu@tum.de; Hu, Xiangyu Y., E-mail: xiangyu.hu@tum.de; Adams, Nikolaus A., E-mail: nikolaus.adams@tum.de

2017-04-15

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state ismore » developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.« less

Parallel Finite Element Domain Decomposition for Structural/Acoustic Analysis

NASA Technical Reports Server (NTRS)

Nguyen, Duc T.; Tungkahotara, Siroj; Watson, Willie R.; Rajan, Subramaniam D.

2005-01-01

A domain decomposition (DD) formulation for solving sparse linear systems of equations resulting from finite element analysis is presented. The formulation incorporates mixed direct and iterative equation solving strategics and other novel algorithmic ideas that are optimized to take advantage of sparsity and exploit modern computer architecture, such as memory and parallel computing. The most time consuming part of the formulation is identified and the critical roles of direct sparse and iterative solvers within the framework of the formulation are discussed. Experiments on several computer platforms using several complex test matrices are conducted using software based on the formulation. Small-scale structural examples are used to validate thc steps in the formulation and large-scale (l,000,000+ unknowns) duct acoustic examples are used to evaluate the ORIGIN 2000 processors, and a duster of 6 PCs (running under the Windows environment). Statistics show that the formulation is efficient in both sequential and parallel computing environmental and that the formulation is significantly faster and consumes less memory than that based on one of the best available commercialized parallel sparse solvers.

A physics-motivated Centroidal Voronoi Particle domain decomposition method

NASA Astrophysics Data System (ADS)

Fu, Lin; Hu, Xiangyu Y.; Adams, Nikolaus A.

2017-04-01

In this paper, we propose a novel domain decomposition method for large-scale simulations in continuum mechanics by merging the concepts of Centroidal Voronoi Tessellation (CVT) and Voronoi Particle dynamics (VP). The CVT is introduced to achieve a high-level compactness of the partitioning subdomains by the Lloyd algorithm which monotonically decreases the CVT energy. The number of computational elements between neighboring partitioning subdomains, which scales the communication effort for parallel simulations, is optimized implicitly as the generated partitioning subdomains are convex and simply connected with small aspect-ratios. Moreover, Voronoi Particle dynamics employing physical analogy with a tailored equation of state is developed, which relaxes the particle system towards the target partition with good load balance. Since the equilibrium is computed by an iterative approach, the partitioning subdomains exhibit locality and the incremental property. Numerical experiments reveal that the proposed Centroidal Voronoi Particle (CVP) based algorithm produces high-quality partitioning with high efficiency, independently of computational-element types. Thus it can be used for a wide range of applications in computational science and engineering.

CALNPS: Computer Analysis Language Naval Postgraduate School Version

DTIC Science & Technology

1989-06-01

The graphics capabilities were expanded to include hai copy options using the PlotlO and Disspia araplaics libraries. T’\\u di ,pla. !𔃻z1 options are ...8217:c:n of tbhis page All oiher ediiions are obsc,,C I. nclassified Approved for public release; distribution is unlimited. CALNPS Computer Analysis... are now available and the user now has the capability to plot curves from data files from within the CALNPS domain. As CALNPS is a very large program

Instability mechanisms and transition scenarios of spiral turbulence in Taylor-Couette flow.

PubMed

Meseguer, Alvaro; Mellibovsky, Fernando; Avila, Marc; Marques, Francisco

2009-10-01

Alternating laminar and turbulent helical bands appearing in shear flows between counterrotating cylinders are accurately computed and the near-wall instability phenomena responsible for their generation identified. The computations show that this intermittent regime can only exist within large domains and that its spiral coherence is not dictated by endwall boundary conditions. A supercritical transition route, consisting of a progressive helical alignment of localized turbulent spots, is carefully studied. Subcritical routes disconnected from secondary laminar flows have also been identified.

Shortwave radiation parameterization scheme for subgrid topography

NASA Astrophysics Data System (ADS)

Helbig, N.; LöWe, H.

2012-02-01

Topography is well known to alter the shortwave radiation balance at the surface. A detailed radiation balance is therefore required in mountainous terrain. In order to maintain the computational performance of large-scale models while at the same time increasing grid resolutions, subgrid parameterizations are gaining more importance. A complete radiation parameterization scheme for subgrid topography accounting for shading, limited sky view, and terrain reflections is presented. Each radiative flux is parameterized individually as a function of sky view factor, slope and sun elevation angle, and albedo. We validated the parameterization with domain-averaged values computed from a distributed radiation model which includes a detailed shortwave radiation balance. Furthermore, we quantify the individual topographic impacts on the shortwave radiation balance. Rather than using a limited set of real topographies we used a large ensemble of simulated topographies with a wide range of typical terrain characteristics to study all topographic influences on the radiation balance. To this end slopes and partial derivatives of seven real topographies from Switzerland and the United States were analyzed and Gaussian statistics were found to best approximate real topographies. Parameterized direct beam radiation presented previously compared well with modeled values over the entire range of slope angles. The approximation of multiple, anisotropic terrain reflections with single, isotropic terrain reflections was confirmed as long as domain-averaged values are considered. The validation of all parameterized radiative fluxes showed that it is indeed not necessary to compute subgrid fluxes in order to account for all topographic influences in large grid sizes.

Description of an Introductory Learning Strategies Course for the Job Skills Educational Program.

ERIC Educational Resources Information Center

Murphy, Debra Ann; Derry, Sharon J.

The Job Skills Educational Program (JSEP), currently under development for the Army Research Institute, embeds learner strategies training within the context of a basic skills computer-assisted instruction curriculum. The curriculum is designed for low-ability soldiers, and consists largely of instruction in the domain of intellectual skills. An…

Heritability in Cognitive Performance: Evidence Using Computer-Based Testing

ERIC Educational Resources Information Center

Hervey, Aaron S.; Greenfield, Kathryn; Gualtieri, C. Thomas

2012-01-01

There is overwhelming evidence of genetic influence on cognition. The effect is seen in general cognitive ability, as well as in specific cognitive domains. A conventional assessment approach using face-to-face paper and pencil testing is difficult for large-scale studies. Computerized neurocognitive testing is a suitable alternative. A total of…

Hypercube matrix computation task

NASA Technical Reports Server (NTRS)

Calalo, R.; Imbriale, W.; Liewer, P.; Lyons, J.; Manshadi, F.; Patterson, J.

1987-01-01

The Hypercube Matrix Computation (Year 1986-1987) task investigated the applicability of a parallel computing architecture to the solution of large scale electromagnetic scattering problems. Two existing electromagnetic scattering codes were selected for conversion to the Mark III Hypercube concurrent computing environment. They were selected so that the underlying numerical algorithms utilized would be different thereby providing a more thorough evaluation of the appropriateness of the parallel environment for these types of problems. The first code was a frequency domain method of moments solution, NEC-2, developed at Lawrence Livermore National Laboratory. The second code was a time domain finite difference solution of Maxwell's equations to solve for the scattered fields. Once the codes were implemented on the hypercube and verified to obtain correct solutions by comparing the results with those from sequential runs, several measures were used to evaluate the performance of the two codes. First, a comparison was provided of the problem size possible on the hypercube with 128 megabytes of memory for a 32-node configuration with that available in a typical sequential user environment of 4 to 8 megabytes. Then, the performance of the codes was anlyzed for the computational speedup attained by the parallel architecture.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

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

Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at themore » peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.« less

Simulation of turbulent shear flows at Stanford and NASA-Ames - What can we do and what have we learned?

NASA Technical Reports Server (NTRS)

Reynolds, W. C.

1983-01-01

The capabilities and limitations of large eddy simulation (LES) and full turbulence simulation (FTS) are outlined. It is pointed out that LES, although limited at the present time by the need for periodic boundary conditions, produces large-scale flow behavior in general agreement with experiments. What is more, FTS computations produce small-scale behavior that is consistent with available experiments. The importance of the development work being done on the National Aerodynamic Simulator is emphasized. Studies at present are limited to situations in which periodic boundary conditions can be applied on boundaries of the computational domain where the flow is turbulent.

pycola: N-body COLA method code

NASA Astrophysics Data System (ADS)

Tassev, Svetlin; Eisenstein, Daniel J.; Wandelt, Benjamin D.; Zaldarriagag, Matias

2015-09-01

pycola is a multithreaded Python/Cython N-body code, implementing the Comoving Lagrangian Acceleration (COLA) method in the temporal and spatial domains, which trades accuracy at small-scales to gain computational speed without sacrificing accuracy at large scales. This is especially useful for cheaply generating large ensembles of accurate mock halo catalogs required to study galaxy clustering and weak lensing. The COLA method achieves its speed by calculating the large-scale dynamics exactly using LPT while letting the N-body code solve for the small scales, without requiring it to capture exactly the internal dynamics of halos.

Nonlinear (time domain) and linearized (time and frequency domain) solutions to the compressible Euler equations in conservation law form

NASA Technical Reports Server (NTRS)

Sreenivas, Kidambi; Whitfield, David L.

1995-01-01

Two linearized solvers (time and frequency domain) based on a high resolution numerical scheme are presented. The basic approach is to linearize the flux vector by expressing it as a sum of a mean and a perturbation. This allows the governing equations to be maintained in conservation law form. A key difference between the time and frequency domain computations is that the frequency domain computations require only one grid block irrespective of the interblade phase angle for which the flow is being computed. As a result of this and due to the fact that the governing equations for this case are steady, frequency domain computations are substantially faster than the corresponding time domain computations. The linearized equations are used to compute flows in turbomachinery blade rows (cascades) arising due to blade vibrations. Numerical solutions are compared to linear theory (where available) and to numerical solutions of the nonlinear Euler equations.

A Computationally Efficient Parallel Levenberg-Marquardt Algorithm for Large-Scale Big-Data Inversion

NASA Astrophysics Data System (ADS)

Lin, Y.; O'Malley, D.; Vesselinov, V. V.

2015-12-01

Inverse modeling seeks model parameters given a set of observed state variables. However, for many practical problems due to the facts that the observed data sets are often large and model parameters are often numerous, conventional methods for solving the inverse modeling can be computationally expensive. We have developed a new, computationally-efficient Levenberg-Marquardt method for solving large-scale inverse modeling. Levenberg-Marquardt methods require the solution of a dense linear system of equations which can be prohibitively expensive to compute for large-scale inverse problems. Our novel method projects the original large-scale linear problem down to a Krylov subspace, such that the dimensionality of the measurements can be significantly reduced. Furthermore, instead of solving the linear system for every Levenberg-Marquardt damping parameter, we store the Krylov subspace computed when solving the first damping parameter and recycle it for all the following damping parameters. The efficiency of our new inverse modeling algorithm is significantly improved by using these computational techniques. We apply this new inverse modeling method to invert for a random transitivity field. Our algorithm is fast enough to solve for the distributed model parameters (transitivity) at each computational node in the model domain. The inversion is also aided by the use regularization techniques. The algorithm is coded in Julia and implemented in the MADS computational framework (http://mads.lanl.gov). Julia is an advanced high-level scientific programing language that allows for efficient memory management and utilization of high-performance computational resources. By comparing with a Levenberg-Marquardt method using standard linear inversion techniques, our Levenberg-Marquardt method yields speed-up ratio of 15 in a multi-core computational environment and a speed-up ratio of 45 in a single-core computational environment. Therefore, our new inverse modeling method is a powerful tool for large-scale applications.

Parallel simulation of tsunami inundation on a large-scale supercomputer

NASA Astrophysics Data System (ADS)

Oishi, Y.; Imamura, F.; Sugawara, D.

2013-12-01

An accurate prediction of tsunami inundation is important for disaster mitigation purposes. One approach is to approximate the tsunami wave source through an instant inversion analysis using real-time observation data (e.g., Tsushima et al., 2009) and then use the resulting wave source data in an instant tsunami inundation simulation. However, a bottleneck of this approach is the large computational cost of the non-linear inundation simulation and the computational power of recent massively parallel supercomputers is helpful to enable faster than real-time execution of a tsunami inundation simulation. Parallel computers have become approximately 1000 times faster in 10 years (www.top500.org), and so it is expected that very fast parallel computers will be more and more prevalent in the near future. Therefore, it is important to investigate how to efficiently conduct a tsunami simulation on parallel computers. In this study, we are targeting very fast tsunami inundation simulations on the K computer, currently the fastest Japanese supercomputer, which has a theoretical peak performance of 11.2 PFLOPS. One computing node of the K computer consists of 1 CPU with 8 cores that share memory, and the nodes are connected through a high-performance torus-mesh network. The K computer is designed for distributed-memory parallel computation, so we have developed a parallel tsunami model. Our model is based on TUNAMI-N2 model of Tohoku University, which is based on a leap-frog finite difference method. A grid nesting scheme is employed to apply high-resolution grids only at the coastal regions. To balance the computation load of each CPU in the parallelization, CPUs are first allocated to each nested layer in proportion to the number of grid points of the nested layer. Using CPUs allocated to each layer, 1-D domain decomposition is performed on each layer. In the parallel computation, three types of communication are necessary: (1) communication to adjacent neighbours for the finite difference calculation, (2) communication between adjacent layers for the calculations to connect each layer, and (3) global communication to obtain the time step which satisfies the CFL condition in the whole domain. A preliminary test on the K computer showed the parallel efficiency on 1024 cores was 57% relative to 64 cores. We estimate that the parallel efficiency will be considerably improved by applying a 2-D domain decomposition instead of the present 1-D domain decomposition in future work. The present parallel tsunami model was applied to the 2011 Great Tohoku tsunami. The coarsest resolution layer covers a 758 km × 1155 km region with a 405 m grid spacing. A nesting of five layers was used with the resolution ratio of 1/3 between nested layers. The finest resolution region has 5 m resolution and covers most of the coastal region of Sendai city. To complete 2 hours of simulation time, the serial (non-parallel) computation took approximately 4 days on a workstation. To complete the same simulation on 1024 cores of the K computer, it took 45 minutes which is more than two times faster than real-time. This presentation discusses the updated parallel computational performance and the efficient use of the K computer when considering the characteristics of the tsunami inundation simulation model in relation to the characteristics and capabilities of the K computer.

Exploring symmetry as an avenue to the computational design of large protein domains.

PubMed

Fortenberry, Carie; Bowman, Elizabeth Anne; Proffitt, Will; Dorr, Brent; Combs, Steven; Harp, Joel; Mizoue, Laura; Meiler, Jens

2011-11-16

It has been demonstrated previously that symmetric, homodimeric proteins are energetically favored, which explains their abundance in nature. It has been proposed that such symmetric homodimers underwent gene duplication and fusion to evolve into protein topologies that have a symmetric arrangement of secondary structure elements--"symmetric superfolds". Here, the ROSETTA protein design software was used to computationally engineer a perfectly symmetric variant of imidazole glycerol phosphate synthase and its corresponding symmetric homodimer. The new protein, termed FLR, adopts the symmetric (βα)(8) TIM-barrel superfold. The protein is soluble and monomeric and exhibits two-fold symmetry not only in the arrangement of secondary structure elements but also in sequence and at atomic detail, as verified by crystallography. When cut in half, FLR dimerizes readily to form the symmetric homodimer. The successful computational design of FLR demonstrates progress in our understanding of the underlying principles of protein stability and presents an attractive strategy for the in silico construction of larger protein domains from smaller pieces.

Knowledge-driven computational modeling in Alzheimer's disease research: Current state and future trends.

PubMed

Geerts, Hugo; Hofmann-Apitius, Martin; Anastasio, Thomas J

2017-11-01

Neurodegenerative diseases such as Alzheimer's disease (AD) follow a slowly progressing dysfunctional trajectory, with a large presymptomatic component and many comorbidities. Using preclinical models and large-scale omics studies ranging from genetics to imaging, a large number of processes that might be involved in AD pathology at different stages and levels have been identified. The sheer number of putative hypotheses makes it almost impossible to estimate their contribution to the clinical outcome and to develop a comprehensive view on the pathological processes driving the clinical phenotype. Traditionally, bioinformatics approaches have provided correlations and associations between processes and phenotypes. Focusing on causality, a new breed of advanced and more quantitative modeling approaches that use formalized domain expertise offer new opportunities to integrate these different modalities and outline possible paths toward new therapeutic interventions. This article reviews three different computational approaches and their possible complementarities. Process algebras, implemented using declarative programming languages such as Maude, facilitate simulation and analysis of complicated biological processes on a comprehensive but coarse-grained level. A model-driven Integration of Data and Knowledge, based on the OpenBEL platform and using reverse causative reasoning and network jump analysis, can generate mechanistic knowledge and a new, mechanism-based taxonomy of disease. Finally, Quantitative Systems Pharmacology is based on formalized implementation of domain expertise in a more fine-grained, mechanism-driven, quantitative, and predictive humanized computer model. We propose a strategy to combine the strengths of these individual approaches for developing powerful modeling methodologies that can provide actionable knowledge for rational development of preventive and therapeutic interventions. Development of these computational approaches is likely to be required for further progress in understanding and treating AD. Copyright © 2017 the Alzheimer's Association. Published by Elsevier Inc. All rights reserved.

Deep learning with domain adaptation for accelerated projection-reconstruction MR.

PubMed

Han, Yoseob; Yoo, Jaejun; Kim, Hak Hee; Shin, Hee Jung; Sung, Kyunghyun; Ye, Jong Chul

2018-09-01

The radial k-space trajectory is a well-established sampling trajectory used in conjunction with magnetic resonance imaging. However, the radial k-space trajectory requires a large number of radial lines for high-resolution reconstruction. Increasing the number of radial lines causes longer acquisition time, making it more difficult for routine clinical use. On the other hand, if we reduce the number of radial lines, streaking artifact patterns are unavoidable. To solve this problem, we propose a novel deep learning approach with domain adaptation to restore high-resolution MR images from under-sampled k-space data. The proposed deep network removes the streaking artifacts from the artifact corrupted images. To address the situation given the limited available data, we propose a domain adaptation scheme that employs a pre-trained network using a large number of X-ray computed tomography (CT) or synthesized radial MR datasets, which is then fine-tuned with only a few radial MR datasets. The proposed method outperforms existing compressed sensing algorithms, such as the total variation and PR-FOCUSS methods. In addition, the calculation time is several orders of magnitude faster than the total variation and PR-FOCUSS methods. Moreover, we found that pre-training using CT or MR data from similar organ data is more important than pre-training using data from the same modality for different organ. We demonstrate the possibility of a domain-adaptation when only a limited amount of MR data is available. The proposed method surpasses the existing compressed sensing algorithms in terms of the image quality and computation time. © 2018 International Society for Magnetic Resonance in Medicine.

Parallel computing in enterprise modeling.

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

Goldsby, Michael E.; Armstrong, Robert C.; Shneider, Max S.

2008-08-01

This report presents the results of our efforts to apply high-performance computing to entity-based simulations with a multi-use plugin for parallel computing. We use the term 'Entity-based simulation' to describe a class of simulation which includes both discrete event simulation and agent based simulation. What simulations of this class share, and what differs from more traditional models, is that the result sought is emergent from a large number of contributing entities. Logistic, economic and social simulations are members of this class where things or people are organized or self-organize to produce a solution. Entity-based problems never have an a priorimore » ergodic principle that will greatly simplify calculations. Because the results of entity-based simulations can only be realized at scale, scalable computing is de rigueur for large problems. Having said that, the absence of a spatial organizing principal makes the decomposition of the problem onto processors problematic. In addition, practitioners in this domain commonly use the Java programming language which presents its own problems in a high-performance setting. The plugin we have developed, called the Parallel Particle Data Model, overcomes both of these obstacles and is now being used by two Sandia frameworks: the Decision Analysis Center, and the Seldon social simulation facility. While the ability to engage U.S.-sized problems is now available to the Decision Analysis Center, this plugin is central to the success of Seldon. Because Seldon relies on computationally intensive cognitive sub-models, this work is necessary to achieve the scale necessary for realistic results. With the recent upheavals in the financial markets, and the inscrutability of terrorist activity, this simulation domain will likely need a capability with ever greater fidelity. High-performance computing will play an important part in enabling that greater fidelity.« less

Using Adaptive Mesh Refinment to Simulate Storm Surge

NASA Astrophysics Data System (ADS)

Mandli, K. T.; Dawson, C.

2012-12-01

Coastal hazards related to strong storms such as hurricanes and typhoons are one of the most frequently recurring and wide spread hazards to coastal communities. Storm surges are among the most devastating effects of these storms, and their prediction and mitigation through numerical simulations is of great interest to coastal communities that need to plan for the subsequent rise in sea level during these storms. Unfortunately these simulations require a large amount of resolution in regions of interest to capture relevant effects resulting in a computational cost that may be intractable. This problem is exacerbated in situations where a large number of similar runs is needed such as in design of infrastructure or forecasting with ensembles of probable storms. One solution to address the problem of computational cost is to employ adaptive mesh refinement (AMR) algorithms. AMR functions by decomposing the computational domain into regions which may vary in resolution as time proceeds. Decomposing the domain as the flow evolves makes this class of methods effective at ensuring that computational effort is spent only where it is needed. AMR also allows for placement of computational resolution independent of user interaction and expectation of the dynamics of the flow as well as particular regions of interest such as harbors. The simulation of many different applications have only been made possible by using AMR-type algorithms, which have allowed otherwise impractical simulations to be performed for much less computational expense. Our work involves studying how storm surge simulations can be improved with AMR algorithms. We have implemented relevant storm surge physics in the GeoClaw package and tested how Hurricane Ike's surge into Galveston Bay and up the Houston Ship Channel compares to available tide gauge data. We will also discuss issues dealing with refinement criteria, optimal resolution and refinement ratios, and inundation.

Experience in using commercial clouds in CMS

NASA Astrophysics Data System (ADS)

Bauerdick, L.; Bockelman, B.; Dykstra, D.; Fuess, S.; Garzoglio, G.; Girone, M.; Gutsche, O.; Holzman, B.; Hufnagel, D.; Kim, H.; Kennedy, R.; Mason, D.; Spentzouris, P.; Timm, S.; Tiradani, A.; Vaandering, E.; CMS Collaboration

2017-10-01

Historically high energy physics computing has been performed on large purpose-built computing systems. In the beginning there were single site computing facilities, which evolved into the Worldwide LHC Computing Grid (WLCG) used today. The vast majority of the WLCG resources are used for LHC computing and the resources are scheduled to be continuously used throughout the year. In the last several years there has been an explosion in capacity and capability of commercial and academic computing clouds. Cloud resources are highly virtualized and intended to be able to be flexibly deployed for a variety of computing tasks. There is a growing interest amongst the cloud providers to demonstrate the capability to perform large scale scientific computing. In this presentation we will discuss results from the CMS experiment using the Fermilab HEPCloud Facility, which utilized both local Fermilab resources and Amazon Web Services (AWS). The goal was to work with AWS through a matching grant to demonstrate a sustained scale approximately equal to half of the worldwide processing resources available to CMS. We will discuss the planning and technical challenges involved in organizing the most IO intensive CMS workflows on a large-scale set of virtualized resource provisioned by the Fermilab HEPCloud. We will describe the data handling and data management challenges. Also, we will discuss the economic issues and cost and operational efficiency comparison to our dedicated resources. At the end we will consider the changes in the working model of HEP computing in a domain with the availability of large scale resources scheduled at peak times.

Experience in using commercial clouds in CMS

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

Bauerdick, L.; Bockelman, B.; Dykstra, D.

Historically high energy physics computing has been performed on large purposebuilt computing systems. In the beginning there were single site computing facilities, which evolved into the Worldwide LHC Computing Grid (WLCG) used today. The vast majority of the WLCG resources are used for LHC computing and the resources are scheduled to be continuously used throughout the year. In the last several years there has been an explosion in capacity and capability of commercial and academic computing clouds. Cloud resources are highly virtualized and intended to be able to be flexibly deployed for a variety of computing tasks. There is amore » growing interest amongst the cloud providers to demonstrate the capability to perform large scale scientific computing. In this presentation we will discuss results from the CMS experiment using the Fermilab HEPCloud Facility, which utilized both local Fermilab resources and Amazon Web Services (AWS). The goal was to work with AWS through a matching grant to demonstrate a sustained scale approximately equal to half of the worldwide processing resources available to CMS. We will discuss the planning and technical challenges involved in organizing the most IO intensive CMS workflows on a large-scale set of virtualized resource provisioned by the Fermilab HEPCloud. We will describe the data handling and data management challenges. Also, we will discuss the economic issues and cost and operational efficiency comparison to our dedicated resources. At the end we will consider the changes in the working model of HEP computing in a domain with the availability of large scale resources scheduled at peak times.« less

Extraction of repetitive transients with frequency domain multipoint kurtosis for bearing fault diagnosis

NASA Astrophysics Data System (ADS)

Liao, Yuhe; Sun, Peng; Wang, Baoxiang; Qu, Lei

2018-05-01

The appearance of repetitive transients in a vibration signal is one typical feature of faulty rolling element bearings. However, accurate extraction of these fault-related characteristic components has always been a challenging task, especially when there is interference from large amplitude impulsive noises. A frequency domain multipoint kurtosis (FDMK)-based fault diagnosis method is proposed in this paper. The multipoint kurtosis is redefined in the frequency domain and the computational accuracy is improved. An envelope autocorrelation function is also presented to estimate the fault characteristic frequency, which is used to set the frequency hunting zone of the FDMK. Then, the FDMK, instead of kurtosis, is utilized to generate a fast kurtogram and only the optimal band with maximum FDMK value is selected for envelope analysis. Negative interference from both large amplitude impulsive noise and shaft rotational speed related harmonic components are therefore greatly reduced. The analysis results of simulation and experimental data verify the capability and feasibility of this FDMK-based method

Mechanism of Origin DNA Recognition and Assembly of an Initiator-Helicase Complex by SV40 Large Tumor Antigen

PubMed Central

Chang, Y. Paul; Xu, Meng; Machado, Ana Carolina Dantas; Yu, Xian Jessica; Rohs, Remo; Chen, Xiaojiang S.

2013-01-01

SUMMARY The DNA tumor virus Simian virus 40 (SV40) is a model system for studying eukaryotic replication. SV40 large tumor antigen (LTag) is the initiator/helicase that is essential for genome replication. LTag recognizes and assembles at the viral replication origin. We determined the structure of two multidomain LTag subunits bound to origin DNA. The structure reveals that the origin binding domains (OBDs) and Zn and AAA+ domains are involved in origin recognition and assembly. Notably, the OBDs recognize the origin in an unexpected manner. The histidine residues of the AAA+ domains insert into a narrow minor groove region with enhanced negative electrostatic potential. Computational analysis indicates that this region is intrinsically narrow, demonstrating the role of DNA shape readout in origin recognition. Our results provide important insights into the assembly of the LTag initiator/ helicase at the replication origin and suggest that histidine contacts with the minor groove serve as a mechanism of DNA shape readout. PMID:23545501

Domain decomposition algorithms and computation fluid dynamics

NASA Technical Reports Server (NTRS)

Chan, Tony F.

1988-01-01

In the past several years, domain decomposition was a very popular topic, partly motivated by the potential of parallelization. While a large body of theory and algorithms were developed for model elliptic problems, they are only recently starting to be tested on realistic applications. The application of some of these methods to two model problems in computational fluid dynamics are investigated. Some examples are two dimensional convection-diffusion problems and the incompressible driven cavity flow problem. The construction and analysis of efficient preconditioners for the interface operator to be used in the iterative solution of the interface solution is described. For the convection-diffusion problems, the effect of the convection term and its discretization on the performance of some of the preconditioners is discussed. For the driven cavity problem, the effectiveness of a class of boundary probe preconditioners is discussed.

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints

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

Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individualmore » computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).« less

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints

DOE PAGES

Hurley, R. C.; Vorobiev, O. Y.; Ezzedine, S. M.

2017-04-06

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individualmore » computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).« less

Accelerating large-scale simulation of seismic wave propagation by multi-GPUs and three-dimensional domain decomposition

NASA Astrophysics Data System (ADS)

Okamoto, Taro; Takenaka, Hiroshi; Nakamura, Takeshi; Aoki, Takayuki

2010-12-01

We adopted the GPU (graphics processing unit) to accelerate the large-scale finite-difference simulation of seismic wave propagation. The simulation can benefit from the high-memory bandwidth of GPU because it is a "memory intensive" problem. In a single-GPU case we achieved a performance of about 56 GFlops, which was about 45-fold faster than that achieved by a single core of the host central processing unit (CPU). We confirmed that the optimized use of fast shared memory and registers were essential for performance. In the multi-GPU case with three-dimensional domain decomposition, the non-contiguous memory alignment in the ghost zones was found to impose quite long time in data transfer between GPU and the host node. This problem was solved by using contiguous memory buffers for ghost zones. We achieved a performance of about 2.2 TFlops by using 120 GPUs and 330 GB of total memory: nearly (or more than) 2200 cores of host CPUs would be required to achieve the same performance. The weak scaling was nearly proportional to the number of GPUs. We therefore conclude that GPU computing for large-scale simulation of seismic wave propagation is a promising approach as a faster simulation is possible with reduced computational resources compared to CPUs.

Cross-correlation least-squares reverse time migration in the pseudo-time domain

NASA Astrophysics Data System (ADS)

Li, Qingyang; Huang, Jianping; Li, Zhenchun

2017-08-01

The least-squares reverse time migration (LSRTM) method with higher image resolution and amplitude is becoming increasingly popular. However, the LSRTM is not widely used in field land data processing because of its sensitivity to the initial migration velocity model, large computational cost and mismatch of amplitudes between the synthetic and observed data. To overcome the shortcomings of the conventional LSRTM, we propose a cross-correlation least-squares reverse time migration algorithm in pseudo-time domain (PTCLSRTM). Our algorithm not only reduces the depth/velocity ambiguities, but also reduces the effect of velocity error on the imaging results. It relieves the accuracy requirements on the migration velocity model of least-squares migration (LSM). The pseudo-time domain algorithm eliminates the irregular wavelength sampling in the vertical direction, thus it can reduce the vertical grid points and memory requirements used during computation, which makes our method more computationally efficient than the standard implementation. Besides, for field data applications, matching the recorded amplitudes is a very difficult task because of the viscoelastic nature of the Earth and inaccuracies in the estimation of the source wavelet. To relax the requirement for strong amplitude matching of LSM, we extend the normalized cross-correlation objective function to the pseudo-time domain. Our method is only sensitive to the similarity between the predicted and the observed data. Numerical tests on synthetic and land field data confirm the effectiveness of our method and its adaptability for complex models.

Nodal domains of a non-separable problem—the right-angled isosceles triangle

NASA Astrophysics Data System (ADS)

Aronovitch, Amit; Band, Ram; Fajman, David; Gnutzmann, Sven

2012-03-01

We study the nodal set of eigenfunctions of the Laplace operator on the right-angled isosceles triangle. A local analysis of the nodal pattern provides an algorithm for computing the number νn of nodal domains for any eigenfunction. In addition, an exact recursive formula for the number of nodal domains is found to reproduce all existing data. Eventually, we use the recursion formula to analyse a large sequence of nodal counts statistically. Our analysis shows that the distribution of nodal counts for this triangular shape has a much richer structure than the known cases of regular separable shapes or completely irregular shapes. Furthermore, we demonstrate that the nodal count sequence contains information about the periodic orbits of the corresponding classical ray dynamics.

Synthetic beta-solenoid proteins with the fragment-free computational design of a beta-hairpin extension

PubMed Central

MacDonald, James T.; Kabasakal, Burak V.; Godding, David; Kraatz, Sebastian; Henderson, Louie; Barber, James; Freemont, Paul S.; Murray, James W.

2016-01-01

The ability to design and construct structures with atomic level precision is one of the key goals of nanotechnology. Proteins offer an attractive target for atomic design because they can be synthesized chemically or biologically and can self-assemble. However, the generalized protein folding and design problem is unsolved. One approach to simplifying the problem is to use a repetitive protein as a scaffold. Repeat proteins are intrinsically modular, and their folding and structures are better understood than large globular domains. Here, we have developed a class of synthetic repeat proteins based on the pentapeptide repeat family of beta-solenoid proteins. We have constructed length variants of the basic scaffold and computationally designed de novo loops projecting from the scaffold core. The experimentally solved 3.56-Å resolution crystal structure of one designed loop matches closely the designed hairpin structure, showing the computational design of a backbone extension onto a synthetic protein core without the use of backbone fragments from known structures. Two other loop designs were not clearly resolved in the crystal structures, and one loop appeared to be in an incorrect conformation. We have also shown that the repeat unit can accommodate whole-domain insertions by inserting a domain into one of the designed loops. PMID:27573845

The shifting zoom: new possibilities for inverse scattering on electrically large domains

NASA Astrophysics Data System (ADS)

Persico, Raffaele; Ludeno, Giovanni; Soldovieri, Francesco; De Coster, Alberic; Lambot, Sebastien

2017-04-01

Inverse scattering is a subject of great interest in diagnostic problems, which are in their turn of interest for many applicative problems as investigation of cultural heritage, characterization of foundations or subservices, identification of unexploded ordnances and so on [1-4]. In particular, GPR data are usually focused by means of migration algorithms, essentially based on a linear approximation of the scattering phenomenon. Migration algorithms are popular because they are computationally efficient and do not require the inversion of a matrix, neither the calculation of the elements of a matrix. In fact, they are essentially based on the adjoint of the linearised scattering operator, which allows in the end to write the inversion formula as a suitably weighted integral of the data [5]. In particular, this makes a migration algorithm more suitable than a linear microwave tomography inversion algorithm for the reconstruction of an electrically large investigation domain. However, this computational challenge can be overcome by making use of investigation domains joined side by side, as proposed e.g. in ref. [3]. This allows to apply a microwave tomography algorithm even to large investigation domains. However, the joining side by side of sequential investigation domains introduces a problem of limited (and asymmetric) maximum view angle with regard to the targets occurring close to the edges between two adjacent domains, or possibly crossing these edges. The shifting zoom is a method that allows to overcome this difficulty by means of overlapped investigation and observation domains [6-7]. It requires more sequential inversion with respect to adjacent investigation domains, but the really required extra-time is minimal because the matrix to be inverted is calculated ones and for all, as well as its singular value decomposition: what is repeated more time is only a fast matrix-vector multiplication. References [1] M. Pieraccini, L. Noferini, D. Mecatti, C. Atzeni, R. Persico, F. Soldovieri, Advanced Processing Techniques for Step-frequency Continuous-Wave Penetrating Radar: the Case Study of "Palazzo Vecchio" Walls (Firenze, Italy), Research on Nondestructive Evaluation, vol. 17, pp. 71-83, 2006. [2] N. Masini, R. Persico, E. Rizzo, A. Calia, M. T. Giannotta, G. Quarta, A. Pagliuca, "Integrated Techniques for Analysis and Monitoring of Historical Monuments: the case of S.Giovanni al Sepolcro in Brindisi (Southern Italy)." Near Surface Geophysics, vol. 8 (5), pp. 423-432, 2010. [3] E. Pettinelli, A. Di Matteo, E. Mattei, L. Crocco, F. Soldovieri, J. D. Redman, and A. P. Annan, "GPR response from buried pipes: Measurement on field site and tomographic reconstructions", IEEE Transactions on Geoscience and Remote Sensing, vol. 47, n. 8, 2639-2645, Aug. 2009. [4] O. Lopera, E. C. Slob, N. Milisavljevic and S. Lambot, "Filtering soil surface and antenna effects from GPR data to enhance landmine detection", IEEE Transactions on Geoscience and Remote Sensing, vol. 45, n. 3, pp.707-717, 2007. [5] R. Persico, "Introduction to Ground Penetrating Radar: Inverse Scattering and Data Processing". Wiley, 2014. [6] R. Persico, J. Sala, "The problem of the investigation domain subdivision in 2D linear inversions for large scale GPR data", IEEE Geoscience and Remote Sensing Letters, vol. 11, n. 7, pp. 1215-1219, doi 10.1109/LGRS.2013.2290008, July 2014. [7] R. Persico, F. Soldovieri, S. Lambot, Shifting zoom in 2D linear inversions performed on GPR data gathered along an electrically large investigation domain, Proc. 16th International Conference on Ground Penetrating Radar GPR2016, Honk-Kong, June 13-16, 2016

Accurate and efficient seismic data interpolation in the principal frequency wavenumber domain

NASA Astrophysics Data System (ADS)

Wang, Benfeng; Lu, Wenkai

2017-12-01

Seismic data irregularity caused by economic limitations, acquisition environmental constraints or bad trace elimination, can decrease the performance of the below multi-channel algorithms, such as surface-related multiple elimination (SRME), though some can overcome the irregularity defects. Therefore, accurate interpolation to provide the necessary complete data is a pre-requisite, but its wide applications are constrained because of its large computational burden for huge data volume, especially in 3D explorations. For accurate and efficient interpolation, the curvelet transform- (CT) based projection onto convex sets (POCS) method in the principal frequency wavenumber (PFK) domain is introduced. The complex-valued PF components can characterize their original signal with a high accuracy, but are at least half the size, which can help provide a reasonable efficiency improvement. The irregularity of the observed data is transformed into incoherent noise in the PFK domain, and curvelet coefficients may be sparser when CT is performed on the PFK domain data, enhancing the interpolation accuracy. The performance of the POCS-based algorithms using complex-valued CT in the time space (TX), principal frequency space, and PFK domains are compared. Numerical examples on synthetic and field data demonstrate the validity and effectiveness of the proposed method. With less computational burden, the proposed method can achieve a better interpolation result, and it can be easily extended into higher dimensions.

Domain decomposition in time for PDE-constrained optimization

DOE PAGES

Barker, Andrew T.; Stoll, Martin

2015-08-28

Here, PDE-constrained optimization problems have a wide range of applications, but they lead to very large and ill-conditioned linear systems, especially if the problems are time dependent. In this paper we outline an approach for dealing with such problems by decomposing them in time and applying an additive Schwarz preconditioner in time, so that we can take advantage of parallel computers to deal with the very large linear systems. We then illustrate the performance of our method on a variety of problems.

Perspectives in astrophysical databases

NASA Astrophysics Data System (ADS)

Frailis, Marco; de Angelis, Alessandro; Roberto, Vito

2004-07-01

Astrophysics has become a domain extremely rich of scientific data. Data mining tools are needed for information extraction from such large data sets. This asks for an approach to data management emphasizing the efficiency and simplicity of data access; efficiency is obtained using multidimensional access methods and simplicity is achieved by properly handling metadata. Moreover, clustering and classification techniques on large data sets pose additional requirements in terms of computation and memory scalability and interpretability of results. In this study we review some possible solutions.

Theoretical and Computational Studies of Peptides and Receptors of the Insulin Family

PubMed Central

Vashisth, Harish

2015-01-01

Synergistic interactions among peptides and receptors of the insulin family are required for glucose homeostasis, normal cellular growth and development, proliferation, differentiation and other metabolic processes. The peptides of the insulin family are disulfide-linked single or dual-chain proteins, while receptors are ligand-activated transmembrane glycoproteins of the receptor tyrosine kinase (RTK) superfamily. Binding of ligands to the extracellular domains of receptors is known to initiate signaling via activation of intracellular kinase domains. While the structure of insulin has been known since 1969, recent decades have seen remarkable progress on the structural biology of apo and liganded receptor fragments. Here, we review how this useful structural information (on ligands and receptors) has enabled large-scale atomically-resolved simulations to elucidate the conformational dynamics of these biomolecules. Particularly, applications of molecular dynamics (MD) and Monte Carlo (MC) simulation methods are discussed in various contexts, including studies of isolated ligands, apo-receptors, ligand/receptor complexes and intracellular kinase domains. The review concludes with a brief overview and future outlook for modeling and computational studies in this family of proteins. PMID:25680077

Vehicle monitoring under Vehicular Ad-Hoc Networks (VANET) parameters employing illumination invariant correlation filters for the Pakistan motorway police

NASA Astrophysics Data System (ADS)

Gardezi, A.; Umer, T.; Butt, F.; Young, R. C. D.; Chatwin, C. R.

2016-04-01

A spatial domain optimal trade-off Maximum Average Correlation Height (SPOT-MACH) filter has been previously developed and shown to have advantages over frequency domain implementations in that it can be made locally adaptive to spatial variations in the input image background clutter and normalised for local intensity changes. The main concern for using the SPOT-MACH is its computationally intensive nature. However in the past enhancements techniques were proposed for the SPOT-MACH to make its execution time comparable to its frequency domain counterpart. In this paper a novel approach is discussed which uses VANET parameters coupled with the SPOT-MACH in order to minimise the extensive processing of the large video dataset acquired from the Pakistan motorways surveillance system. The use of VANET parameters gives us an estimation criterion of the flow of traffic on the Pakistan motorway network and acts as a precursor to the training algorithm. The use of VANET in this scenario would contribute heavily towards the computational complexity minimization of the proposed monitoring system.

A Matlab-based finite-difference solver for the Poisson problem with mixed Dirichlet-Neumann boundary conditions

NASA Astrophysics Data System (ADS)

Reimer, Ashton S.; Cheviakov, Alexei F.

2013-03-01

A Matlab-based finite-difference numerical solver for the Poisson equation for a rectangle and a disk in two dimensions, and a spherical domain in three dimensions, is presented. The solver is optimized for handling an arbitrary combination of Dirichlet and Neumann boundary conditions, and allows for full user control of mesh refinement. The solver routines utilize effective and parallelized sparse vector and matrix operations. Computations exhibit high speeds, numerical stability with respect to mesh size and mesh refinement, and acceptable error values even on desktop computers. Catalogue identifier: AENQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v3.0 No. of lines in distributed program, including test data, etc.: 102793 No. of bytes in distributed program, including test data, etc.: 369378 Distribution format: tar.gz Programming language: Matlab 2010a. Computer: PC, Macintosh. Operating system: Windows, OSX, Linux. RAM: 8 GB (8, 589, 934, 592 bytes) Classification: 4.3. Nature of problem: To solve the Poisson problem in a standard domain with “patchy surface”-type (strongly heterogeneous) Neumann/Dirichlet boundary conditions. Solution method: Finite difference with mesh refinement. Restrictions: Spherical domain in 3D; rectangular domain or a disk in 2D. Unusual features: Choice between mldivide/iterative solver for the solution of large system of linear algebraic equations that arise. Full user control of Neumann/Dirichlet boundary conditions and mesh refinement. Running time: Depending on the number of points taken and the geometry of the domain, the routine may take from less than a second to several hours to execute.

Problem Solving and Computational Skill: Are They Shared or Distinct Aspects of Mathematical Cognition?

PubMed Central

Fuchs, Lynn S.; Fuchs, Douglas; Hamlett, Carol L.; Lambert, Warren; Stuebing, Karla; Fletcher, Jack M.

2009-01-01

The purpose of this study was to explore patterns of difficulty in 2 domains of mathematical cognition: computation and problem solving. Third graders (n = 924; 47.3% male) were representatively sampled from 89 classrooms; assessed on computation and problem solving; classified as having difficulty with computation, problem solving, both domains, or neither domain; and measured on 9 cognitive dimensions. Difficulty occurred across domains with the same prevalence as difficulty with a single domain; specific difficulty was distributed similarly across domains. Multivariate profile analysis on cognitive dimensions and chi-square tests on demographics showed that specific computational difficulty was associated with strength in language and weaknesses in attentive behavior and processing speed; problem-solving difficulty was associated with deficient language as well as race and poverty. Implications for understanding mathematics competence and for the identification and treatment of mathematics difficulties are discussed. PMID:20057912

Adjoint Sensitivity Analysis for Scale-Resolving Turbulent Flow Solvers

NASA Astrophysics Data System (ADS)

Blonigan, Patrick; Garai, Anirban; Diosady, Laslo; Murman, Scott

2017-11-01

Adjoint-based sensitivity analysis methods are powerful design tools for engineers who use computational fluid dynamics. In recent years, these engineers have started to use scale-resolving simulations like large-eddy simulations (LES) and direct numerical simulations (DNS), which resolve more scales in complex flows with unsteady separation and jets than the widely-used Reynolds-averaged Navier-Stokes (RANS) methods. However, the conventional adjoint method computes large, unusable sensitivities for scale-resolving simulations, which unlike RANS simulations exhibit the chaotic dynamics inherent in turbulent flows. Sensitivity analysis based on least-squares shadowing (LSS) avoids the issues encountered by conventional adjoint methods, but has a high computational cost even for relatively small simulations. The following talk discusses a more computationally efficient formulation of LSS, ``non-intrusive'' LSS, and its application to turbulent flows simulated with a discontinuous-Galkerin spectral-element-method LES/DNS solver. Results are presented for the minimal flow unit, a turbulent channel flow with a limited streamwise and spanwise domain.

Accelerating three-dimensional FDTD calculations on GPU clusters for electromagnetic field simulation.

PubMed

Nagaoka, Tomoaki; Watanabe, Soichi

2012-01-01

Electromagnetic simulation with anatomically realistic computational human model using the finite-difference time domain (FDTD) method has recently been performed in a number of fields in biomedical engineering. To improve the method's calculation speed and realize large-scale computing with the computational human model, we adapt three-dimensional FDTD code to a multi-GPU cluster environment with Compute Unified Device Architecture and Message Passing Interface. Our multi-GPU cluster system consists of three nodes. The seven GPU boards (NVIDIA Tesla C2070) are mounted on each node. We examined the performance of the FDTD calculation on multi-GPU cluster environment. We confirmed that the FDTD calculation on the multi-GPU clusters is faster than that on a multi-GPU (a single workstation), and we also found that the GPU cluster system calculate faster than a vector supercomputer. In addition, our GPU cluster system allowed us to perform the large-scale FDTD calculation because were able to use GPU memory of over 100 GB.

Nested high-resolution large-eddy simulations in WRF to support wind power

NASA Astrophysics Data System (ADS)

Mirocha, J.; Kirkil, G.; Kosovic, B.; Lundquist, J. K.

2009-12-01

The WRF model’s grid nesting capability provides a potentially powerful framework for simulating flow over a wide range of scales. One such application is computation of realistic inflow boundary conditions for large eddy simulations (LES) by nesting LES domains within mesoscale domains. While nesting has been widely and successfully applied at GCM to mesoscale resolutions, the WRF model’s nesting behavior at the high-resolution (Δx < 1000m) end of the spectrum is less well understood. Nesting LES within msoscale domains can significantly improve turbulent flow prediction at the scale of a wind park, providing a basis for superior site characterization, or for improved simulation of turbulent inflows encountered by turbines. We investigate WRF’s grid nesting capability at high mesh resolutions using nested mesoscale and large-eddy simulations. We examine the spatial scales required for flow structures to equilibrate to the finer mesh as flow enters a nest, and how the process depends on several parameters, including grid resolution, turbulence subfilter stress models, relaxation zones at nest interfaces, flow velocities, surface roughnesses, terrain complexity and atmospheric stability. Guidance on appropriate domain sizes and turbulence models for LES in light of these results is provided This work is performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 LLNL-ABS-416482

Load Balancing Strategies for Multi-Block Overset Grid Applications

NASA Technical Reports Server (NTRS)

Djomehri, M. Jahed; Biswas, Rupak; Lopez-Benitez, Noe; Biegel, Bryan (Technical Monitor)

2002-01-01

The multi-block overset grid method is a powerful technique for high-fidelity computational fluid dynamics (CFD) simulations about complex aerospace configurations. The solution process uses a grid system that discretizes the problem domain by using separately generated but overlapping structured grids that periodically update and exchange boundary information through interpolation. For efficient high performance computations of large-scale realistic applications using this methodology, the individual grids must be properly partitioned among the parallel processors. Overall performance, therefore, largely depends on the quality of load balancing. In this paper, we present three different load balancing strategies far overset grids and analyze their effects on the parallel efficiency of a Navier-Stokes CFD application running on an SGI Origin2000 machine.

Seismic data restoration with a fast L1 norm trust region method

NASA Astrophysics Data System (ADS)

Cao, Jingjie; Wang, Yanfei

2014-08-01

Seismic data restoration is a major strategy to provide reliable wavefield when field data dissatisfy the Shannon sampling theorem. Recovery by sparsity-promoting inversion often get sparse solutions of seismic data in a transformed domains, however, most methods for sparsity-promoting inversion are line-searching methods which are efficient but are inclined to obtain local solutions. Using trust region method which can provide globally convergent solutions is a good choice to overcome this shortcoming. A trust region method for sparse inversion has been proposed, however, the efficiency should be improved to suitable for large-scale computation. In this paper, a new L1 norm trust region model is proposed for seismic data restoration and a robust gradient projection method for solving the sub-problem is utilized. Numerical results of synthetic and field data demonstrate that the proposed trust region method can get excellent computation speed and is a viable alternative for large-scale computation.

Airbreathing Propulsion System Analysis Using Multithreaded Parallel Processing

NASA Technical Reports Server (NTRS)

Schunk, Richard Gregory; Chung, T. J.; Rodriguez, Pete (Technical Monitor)

2000-01-01

In this paper, parallel processing is used to analyze the mixing, and combustion behavior of hypersonic flow. Preliminary work for a sonic transverse hydrogen jet injected from a slot into a Mach 4 airstream in a two-dimensional duct combustor has been completed [Moon and Chung, 1996]. Our aim is to extend this work to three-dimensional domain using multithreaded domain decomposition parallel processing based on the flowfield-dependent variation theory. Numerical simulations of chemically reacting flows are difficult because of the strong interactions between the turbulent hydrodynamic and chemical processes. The algorithm must provide an accurate representation of the flowfield, since unphysical flowfield calculations will lead to the faulty loss or creation of species mass fraction, or even premature ignition, which in turn alters the flowfield information. Another difficulty arises from the disparity in time scales between the flowfield and chemical reactions, which may require the use of finite rate chemistry. The situations are more complex when there is a disparity in length scales involved in turbulence. In order to cope with these complicated physical phenomena, it is our plan to utilize the flowfield-dependent variation theory mentioned above, facilitated by large eddy simulation. Undoubtedly, the proposed computation requires the most sophisticated computational strategies. The multithreaded domain decomposition parallel processing will be necessary in order to reduce both computational time and storage. Without special treatments involved in computer engineering, our attempt to analyze the airbreathing combustion appears to be difficult, if not impossible.

The formation and evolution of domain walls

NASA Technical Reports Server (NTRS)

Press, William H.; Ryden, Barbara S.; Spergel, David N.

1991-01-01

Domain walls are sheet-like defects produced when the low energy vacuum has isolated degenerate minima. The researchers' computer code follows the evolution of a scalar field, whose dynamics are determined by its Lagrangian density. The topology of the scalar field determines the evolution of the domain walls. This approach treats both wall dynamics and reconnection. The researchers investigated not only potentials that produce single domain walls, but also potentials that produce a network of walls and strings. These networks arise in axion models where the U(1) Peccei-Quinn symmetry is broken into Z sub N discrete symmetries. If N equals 1, the walls are bounded by strings and the network quickly disappears. For N greater than 1, the network of walls and strings behaved qualitatively just as the wall network shown in the figures given here. This both confirms the researchers' pessimistic view that domain walls cannot play an important role in the formation of large scale structure and implies that axion models with multiple minimum can be cosmologically disastrous.

Modes of Interaction of Pleckstrin Homology Domains with Membranes: Toward a Computational Biochemistry of Membrane Recognition.

PubMed

Naughton, Fiona B; Kalli, Antreas C; Sansom, Mark S P

2018-02-02

Pleckstrin homology (PH) domains mediate protein-membrane interactions by binding to phosphatidylinositol phosphate (PIP) molecules. The structural and energetic basis of selective PH-PIP interactions is central to understanding many cellular processes, yet the molecular complexities of the PH-PIP interactions are largely unknown. Molecular dynamics simulations using a coarse-grained model enables estimation of free-energy landscapes for the interactions of 12 different PH domains with membranes containing PIP 2 or PIP 3 , allowing us to obtain a detailed molecular energetic understanding of the complexities of the interactions of the PH domains with PIP molecules in membranes. Distinct binding modes, corresponding to different distributions of cationic residues on the PH domain, were observed, involving PIP interactions at either the "canonical" (C) and/or "alternate" (A) sites. PH domains can be grouped by the relative strength of their C- and A-site interactions, revealing that a higher affinity correlates with increased C-site interactions. These simulations demonstrate that simultaneous binding of multiple PIP molecules by PH domains contributes to high-affinity membrane interactions, informing our understanding of membrane recognition by PH domains in vivo. Copyright © 2017. Published by Elsevier Ltd.

Software Surface Modeling and Grid Generation Steering Committee

NASA Technical Reports Server (NTRS)

Smith, Robert E. (Editor)

1992-01-01

It is a NASA objective to promote improvements in the capability and efficiency of computational fluid dynamics. Grid generation, the creation of a discrete representation of the solution domain, is an essential part of computational fluid dynamics. However, grid generation about complex boundaries requires sophisticated surface-model descriptions of the boundaries. The surface modeling and the associated computation of surface grids consume an extremely large percentage of the total time required for volume grid generation. Efficient and user friendly software systems for surface modeling and grid generation are critical for computational fluid dynamics to reach its potential. The papers presented here represent the state-of-the-art in software systems for surface modeling and grid generation. Several papers describe improved techniques for grid generation.

The Generation Challenge Programme Platform: Semantic Standards and Workbench for Crop Science

PubMed Central

Bruskiewich, Richard; Senger, Martin; Davenport, Guy; Ruiz, Manuel; Rouard, Mathieu; Hazekamp, Tom; Takeya, Masaru; Doi, Koji; Satoh, Kouji; Costa, Marcos; Simon, Reinhard; Balaji, Jayashree; Akintunde, Akinnola; Mauleon, Ramil; Wanchana, Samart; Shah, Trushar; Anacleto, Mylah; Portugal, Arllet; Ulat, Victor Jun; Thongjuea, Supat; Braak, Kyle; Ritter, Sebastian; Dereeper, Alexis; Skofic, Milko; Rojas, Edwin; Martins, Natalia; Pappas, Georgios; Alamban, Ryan; Almodiel, Roque; Barboza, Lord Hendrix; Detras, Jeffrey; Manansala, Kevin; Mendoza, Michael Jonathan; Morales, Jeffrey; Peralta, Barry; Valerio, Rowena; Zhang, Yi; Gregorio, Sergio; Hermocilla, Joseph; Echavez, Michael; Yap, Jan Michael; Farmer, Andrew; Schiltz, Gary; Lee, Jennifer; Casstevens, Terry; Jaiswal, Pankaj; Meintjes, Ayton; Wilkinson, Mark; Good, Benjamin; Wagner, James; Morris, Jane; Marshall, David; Collins, Anthony; Kikuchi, Shoshi; Metz, Thomas; McLaren, Graham; van Hintum, Theo

2008-01-01

The Generation Challenge programme (GCP) is a global crop research consortium directed toward crop improvement through the application of comparative biology and genetic resources characterization to plant breeding. A key consortium research activity is the development of a GCP crop bioinformatics platform to support GCP research. This platform includes the following: (i) shared, public platform-independent domain models, ontology, and data formats to enable interoperability of data and analysis flows within the platform; (ii) web service and registry technologies to identify, share, and integrate information across diverse, globally dispersed data sources, as well as to access high-performance computational (HPC) facilities for computationally intensive, high-throughput analyses of project data; (iii) platform-specific middleware reference implementations of the domain model integrating a suite of public (largely open-access/-source) databases and software tools into a workbench to facilitate biodiversity analysis, comparative analysis of crop genomic data, and plant breeding decision making. PMID:18483570

A parallel graded-mesh FDTD algorithm for human-antenna interaction problems.

PubMed

Catarinucci, Luca; Tarricone, Luciano

2009-01-01

The finite difference time domain method (FDTD) is frequently used for the numerical solution of a wide variety of electromagnetic (EM) problems and, among them, those concerning human exposure to EM fields. In many practical cases related to the assessment of occupational EM exposure, large simulation domains are modeled and high space resolution adopted, so that strong memory and central processing unit power requirements have to be satisfied. To better afford the computational effort, the use of parallel computing is a winning approach; alternatively, subgridding techniques are often implemented. However, the simultaneous use of subgridding schemes and parallel algorithms is very new. In this paper, an easy-to-implement and highly-efficient parallel graded-mesh (GM) FDTD scheme is proposed and applied to human-antenna interaction problems, demonstrating its appropriateness in dealing with complex occupational tasks and showing its capability to guarantee the advantages of a traditional subgridding technique without affecting the parallel FDTD performance.

Symmetric log-domain diffeomorphic Registration: a demons-based approach.

PubMed

Vercauteren, Tom; Pennec, Xavier; Perchant, Aymeric; Ayache, Nicholas

2008-01-01

Modern morphometric studies use non-linear image registration to compare anatomies and perform group analysis. Recently, log-Euclidean approaches have contributed to promote the use of such computational anatomy tools by permitting simple computations of statistics on a rather large class of invertible spatial transformations. In this work, we propose a non-linear registration algorithm perfectly fit for log-Euclidean statistics on diffeomorphisms. Our algorithm works completely in the log-domain, i.e. it uses a stationary velocity field. This implies that we guarantee the invertibility of the deformation and have access to the true inverse transformation. This also means that our output can be directly used for log-Euclidean statistics without relying on the heavy computation of the log of the spatial transformation. As it is often desirable, our algorithm is symmetric with respect to the order of the input images. Furthermore, we use an alternate optimization approach related to Thirion's demons algorithm to provide a fast non-linear registration algorithm. First results show that our algorithm outperforms both the demons algorithm and the recently proposed diffeomorphic demons algorithm in terms of accuracy of the transformation while remaining computationally efficient.

IETI – Isogeometric Tearing and Interconnecting

PubMed Central

Kleiss, Stefan K.; Pechstein, Clemens; Jüttler, Bert; Tomar, Satyendra

2012-01-01

Finite Element Tearing and Interconnecting (FETI) methods are a powerful approach to designing solvers for large-scale problems in computational mechanics. The numerical simulation problem is subdivided into a number of independent sub-problems, which are then coupled in appropriate ways. NURBS- (Non-Uniform Rational B-spline) based isogeometric analysis (IGA) applied to complex geometries requires to represent the computational domain as a collection of several NURBS geometries. Since there is a natural decomposition of the computational domain into several subdomains, NURBS-based IGA is particularly well suited for using FETI methods. This paper proposes the new IsogEometric Tearing and Interconnecting (IETI) method, which combines the advanced solver design of FETI with the exact geometry representation of IGA. We describe the IETI framework for two classes of simple model problems (Poisson and linearized elasticity) and discuss the coupling of the subdomains along interfaces (both for matching interfaces and for interfaces with T-joints, i.e. hanging nodes). Special attention is paid to the construction of a suitable preconditioner for the iterative linear solver used for the interface problem. We report several computational experiments to demonstrate the performance of the proposed IETI method. PMID:24511167

On some Aitken-like acceleration of the Schwarz method

NASA Astrophysics Data System (ADS)

Garbey, M.; Tromeur-Dervout, D.

2002-12-01

In this paper we present a family of domain decomposition based on Aitken-like acceleration of the Schwarz method seen as an iterative procedure with a linear rate of convergence. We first present the so-called Aitken-Schwarz procedure for linear differential operators. The solver can be a direct solver when applied to the Helmholtz problem with five-point finite difference scheme on regular grids. We then introduce the Steffensen-Schwarz variant which is an iterative domain decomposition solver that can be applied to linear and nonlinear problems. We show that these solvers have reasonable numerical efficiency compared to classical fast solvers for the Poisson problem or multigrids for more general linear and nonlinear elliptic problems. However, the salient feature of our method is that our algorithm has high tolerance to slow network in the context of distributed parallel computing and is attractive, generally speaking, to use with computer architecture for which performance is limited by the memory bandwidth rather than the flop performance of the CPU. This is nowadays the case for most parallel. computer using the RISC processor architecture. We will illustrate this highly desirable property of our algorithm with large-scale computing experiments.

Using adaptive grid in modeling rocket nozzle flow

NASA Technical Reports Server (NTRS)

Chow, Alan S.; Jin, Kang-Ren

1992-01-01

The mechanical behavior of a rocket motor internal flow field results in a system of nonlinear partial differential equations which cannot be solved analytically. However, this system of equations called the Navier-Stokes equations can be solved numerically. The accuracy and the convergence of the solution of the system of equations will depend largely on how precisely the sharp gradients in the domain of interest can be resolved. With the advances in computer technology, more sophisticated algorithms are available to improve the accuracy and convergence of the solutions. An adaptive grid generation is one of the schemes which can be incorporated into the algorithm to enhance the capability of numerical modeling. It is equivalent to putting intelligence into the algorithm to optimize the use of computer memory. With this scheme, the finite difference domain of the flow field called the grid does neither have to be very fine nor strategically placed at the location of sharp gradients. The grid is self adapting as the solution evolves. This scheme significantly improves the methodology of solving flow problems in rocket nozzles by taking the refinement part of grid generation out of the hands of computational fluid dynamics (CFD) specialists and place it into the computer algorithm itself.

Visual based laser speckle pattern recognition method for structural health monitoring

NASA Astrophysics Data System (ADS)

Park, Kyeongtaek; Torbol, Marco

2017-04-01

This study performed the system identification of a target structure by analyzing the laser speckle pattern taken by a camera. The laser speckle pattern is generated by the diffuse reflection of the laser beam on a rough surface of the target structure. The camera, equipped with a red filter, records the scattered speckle particles of the laser light in real time and the raw speckle image of the pixel data is fed to the graphic processing unit (GPU) in the system. The algorithm for laser speckle contrast analysis (LASCA) computes: the laser speckle contrast images and the laser speckle flow images. The k-mean clustering algorithm is used to classify the pixels in each frame and the clusters' centroids, which function as virtual sensors, track the displacement between different frames in time domain. The fast Fourier transform (FFT) and the frequency domain decomposition (FDD) compute the modal properties of the structure: natural frequencies and damping ratios. This study takes advantage of the large scale computational capability of GPU. The algorithm is written in Compute Unifies Device Architecture (CUDA C) that allows the processing of speckle images in real time.

Efficient Computation of Closed-loop Frequency Response for Large Order Flexible Systems

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.; Giesy, Daniel P.

1997-01-01

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, full-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open and closed loop loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, a speed-up of almost two orders of magnitude was observed while accuracy improved by up to 5 decimal places.

N-BODY SIMULATION OF PLANETESIMAL FORMATION THROUGH GRAVITATIONAL INSTABILITY AND COAGULATION. II. ACCRETION MODEL

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

Michikoshi, Shugo; Kokubo, Eiichiro; Inutsuka, Shu-ichiro, E-mail: michikoshi@cfca.j, E-mail: kokubo@th.nao.ac.j, E-mail: inutsuka@tap.scphys.kyoto-u.ac.j

2009-10-01

The gravitational instability of a dust layer is one of the scenarios for planetesimal formation. If the density of a dust layer becomes sufficiently high as a result of the sedimentation of dust grains toward the midplane of a protoplanetary disk, the layer becomes gravitationally unstable and spontaneously fragments into planetesimals. Using a shearing box method, we performed local N-body simulations of gravitational instability of a dust layer and subsequent coagulation without gas and investigated the basic formation process of planetesimals. In this paper, we adopted the accretion model as a collision model. A gravitationally bound pair of particles ismore » replaced by a single particle with the total mass of the pair. This accretion model enables us to perform long-term and large-scale calculations. We confirmed that the formation process of planetesimals is the same as that in the previous paper with the rubble pile models. The formation process is divided into three stages: the formation of nonaxisymmetric structures; the creation of planetesimal seeds; and their collisional growth. We investigated the dependence of the planetesimal mass on the simulation domain size. We found that the mean mass of planetesimals formed in simulations is proportional to L {sup 3/2} {sub y}, where L{sub y} is the size of the computational domain in the direction of rotation. However, the mean mass of planetesimals is independent of L{sub x} , where L{sub x} is the size of the computational domain in the radial direction if L{sub x} is sufficiently large. We presented the estimation formula of the planetesimal mass taking into account the simulation domain size.« less

The role of internal duplication in the evolution of multi-domain proteins.

PubMed

Nacher, J C; Hayashida, M; Akutsu, T

2010-08-01

Many proteins consist of several structural domains. These multi-domain proteins have likely been generated by selective genome growth dynamics during evolution to perform new functions as well as to create structures that fold on a biologically feasible time scale. Domain units frequently evolved through a variety of genetic shuffling mechanisms. Here we examine the protein domain statistics of more than 1000 organisms including eukaryotic, archaeal and bacterial species. The analysis extends earlier findings on asymmetric statistical laws for proteome to a wider variety of species. While proteins are composed of a wide range of domains, displaying a power-law decay, the computation of domain families for each protein reveals an exponential distribution, characterizing a protein universe composed of a thin number of unique families. Structural studies in proteomics have shown that domain repeats, or internal duplicated domains, represent a small but significant fraction of genome. In spite of its importance, this observation has been largely overlooked until recently. We model the evolutionary dynamics of proteome and demonstrate that these distinct distributions are in fact rooted in an internal duplication mechanism. This process generates the contemporary protein structural domain universe, determines its reduced thickness, and tames its growth. These findings have important implications, ranging from protein interaction network modeling to evolutionary studies based on fundamental mechanisms governing genome expansion.

Ordering Unstructured Meshes for Sparse Matrix Computations on Leading Parallel Systems

NASA Technical Reports Server (NTRS)

Oliker, Leonid; Li, Xiaoye; Heber, Gerd; Biswas, Rupak

2000-01-01

The ability of computers to solve hitherto intractable problems and simulate complex processes using mathematical models makes them an indispensable part of modern science and engineering. Computer simulations of large-scale realistic applications usually require solving a set of non-linear partial differential equations (PDES) over a finite region. For example, one thrust area in the DOE Grand Challenge projects is to design future accelerators such as the SpaHation Neutron Source (SNS). Our colleagues at SLAC need to model complex RFQ cavities with large aspect ratios. Unstructured grids are currently used to resolve the small features in a large computational domain; dynamic mesh adaptation will be added in the future for additional efficiency. The PDEs for electromagnetics are discretized by the FEM method, which leads to a generalized eigenvalue problem Kx = AMx, where K and M are the stiffness and mass matrices, and are very sparse. In a typical cavity model, the number of degrees of freedom is about one million. For such large eigenproblems, direct solution techniques quickly reach the memory limits. Instead, the most widely-used methods are Krylov subspace methods, such as Lanczos or Jacobi-Davidson. In all the Krylov-based algorithms, sparse matrix-vector multiplication (SPMV) must be performed repeatedly. Therefore, the efficiency of SPMV usually determines the eigensolver speed. SPMV is also one of the most heavily used kernels in large-scale numerical simulations.

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.

Action, outcome, and value: a dual-system framework for morality.

PubMed

Cushman, Fiery

2013-08-01

Dual-system approaches to psychology explain the fundamental properties of human judgment, decision making, and behavior across diverse domains. Yet, the appropriate characterization of each system is a source of debate. For instance, a large body of research on moral psychology makes use of the contrast between "emotional" and "rational/cognitive" processes, yet even the chief proponents of this division recognize its shortcomings. Largely independently, research in the computational neurosciences has identified a broad division between two algorithms for learning and choice derived from formal models of reinforcement learning. One assigns value to actions intrinsically based on past experience, while another derives representations of value from an internally represented causal model of the world. This division between action- and outcome-based value representation provides an ideal framework for a dual-system theory in the moral domain.

Application of the LQG/LTR technique to robust controller synthesis for a large flexible space antenna

NASA Technical Reports Server (NTRS)

Joshi, S. M.; Armstrong, E. S.; Sundararajan, N.

1986-01-01

The problem of synthesizing a robust controller is considered for a large, flexible space-based antenna by using the linear-quadratic-Gaussian (LQG)/loop transfer recovery (LTR) method. The study is based on a finite-element model of the 122-m hoop/column antenna, which consists of three rigid-body rotational modes and the first 10 elastic modes. A robust compensator design for achieving the required performance bandwidth in the presence of modeling uncertainties is obtained using the LQG/LTR method for loop-shaping in the frequency domain. Different sensor actuator locations are analyzed in terms of the pole/zero locations of the multivariable systems and possible best locations are indicated. The computations are performed by using the LQG design package ORACLS augmented with frequency domain singular value analysis software.

A Fast Alignment-Free Approach for De Novo Detection of Protein Conserved Regions

PubMed Central

Abnousi, Armen; Broschat, Shira L.; Kalyanaraman, Ananth

2016-01-01

Background Identifying conserved regions in protein sequences is a fundamental operation, occurring in numerous sequence-driven analysis pipelines. It is used as a way to decode domain-rich regions within proteins, to compute protein clusters, to annotate sequence function, and to compute evolutionary relationships among protein sequences. A number of approaches exist for identifying and characterizing protein families based on their domains, and because domains represent conserved portions of a protein sequence, the primary computation involved in protein family characterization is identification of such conserved regions. However, identifying conserved regions from large collections (millions) of protein sequences presents significant challenges. Methods In this paper we present a new, alignment-free method for detecting conserved regions in protein sequences called NADDA (No-Alignment Domain Detection Algorithm). Our method exploits the abundance of exact matching short subsequences (k-mers) to quickly detect conserved regions, and the power of machine learning is used to improve the prediction accuracy of detection. We present a parallel implementation of NADDA using the MapReduce framework and show that our method is highly scalable. Results We have compared NADDA with Pfam and InterPro databases. For known domains annotated by Pfam, accuracy is 83%, sensitivity 96%, and specificity 44%. For sequences with new domains not present in the training set an average accuracy of 63% is achieved when compared to Pfam. A boost in results in comparison with InterPro demonstrates the ability of NADDA to capture conserved regions beyond those present in Pfam. We have also compared NADDA with ADDA and MKDOM2, assuming Pfam as ground-truth. On average NADDA shows comparable accuracy, more balanced sensitivity and specificity, and being alignment-free, is significantly faster. Excluding the one-time cost of training, runtimes on a single processor were 49s, 10,566s, and 456s for NADDA, ADDA, and MKDOM2, respectively, for a data set comprised of approximately 2500 sequences. PMID:27552220

Efficient Implementation of an Optimal Interpolator for Large Spatial Data Sets

NASA Technical Reports Server (NTRS)

Memarsadeghi, Nargess; Mount, David M.

2007-01-01

Interpolating scattered data points is a problem of wide ranging interest. A number of approaches for interpolation have been proposed both from theoretical domains such as computational geometry and in applications' fields such as geostatistics. Our motivation arises from geological and mining applications. In many instances data can be costly to compute and are available only at nonuniformly scattered positions. Because of the high cost of collecting measurements, high accuracy is required in the interpolants. One of the most popular interpolation methods in this field is called ordinary kriging. It is popular because it is a best linear unbiased estimator. The price for its statistical optimality is that the estimator is computationally very expensive. This is because the value of each interpolant is given by the solution of a large dense linear system. In practice, kriging problems have been solved approximately by restricting the domain to a small local neighborhood of points that lie near the query point. Determining the proper size for this neighborhood is a solved by ad hoc methods, and it has been shown that this approach leads to undesirable discontinuities in the interpolant. Recently a more principled approach to approximating kriging has been proposed based on a technique called covariance tapering. This process achieves its efficiency by replacing the large dense kriging system with a much sparser linear system. This technique has been applied to a restriction of our problem, called simple kriging, which is not unbiased for general data sets. In this paper we generalize these results by showing how to apply covariance tapering to the more general problem of ordinary kriging. Through experimentation we demonstrate the space and time efficiency and accuracy of approximating ordinary kriging through the use of covariance tapering combined with iterative methods for solving large sparse systems. We demonstrate our approach on large data sizes arising both from synthetic sources and from real applications.

Dynamics of domain coverage of the protein sequence universe.

PubMed

Rekapalli, Bhanu; Wuichet, Kristin; Peterson, Gregory D; Zhulin, Igor B

2012-11-16

The currently known protein sequence space consists of millions of sequences in public databases and is rapidly expanding. Assigning sequences to families leads to a better understanding of protein function and the nature of the protein universe. However, a large portion of the current protein space remains unassigned and is referred to as its "dark matter". Here we suggest that true size of "dark matter" is much larger than stated by current definitions. We propose an approach to reducing the size of "dark matter" by identifying and subtracting regions in protein sequences that are not likely to contain any domain. Recent improvements in computational domain modeling result in a decrease, albeit slowly, in the relative size of "dark matter"; however, its absolute size increases substantially with the growth of sequence data.

Effects of bathymetric lidar errors on flow properties predicted with a multi-dimensional hydraulic model

Treesearch

J. McKean; D. Tonina; C. Bohn; C. W. Wright

2014-01-01

New remote sensing technologies and improved computer performance now allow numerical flow modeling over large stream domains. However, there has been limited testing of whether channel topography can be remotely mapped with accuracy necessary for such modeling. We assessed the ability of the Experimental Advanced Airborne Research Lidar, to support a multi-dimensional...

A mathematical model for generating bipartite graphs and its application to protein networks

NASA Astrophysics Data System (ADS)

Nacher, J. C.; Ochiai, T.; Hayashida, M.; Akutsu, T.

2009-12-01

Complex systems arise in many different contexts from large communication systems and transportation infrastructures to molecular biology. Most of these systems can be organized into networks composed of nodes and interacting edges. Here, we present a theoretical model that constructs bipartite networks with the particular feature that the degree distribution can be tuned depending on the probability rate of fundamental processes. We then use this model to investigate protein-domain networks. A protein can be composed of up to hundreds of domains. Each domain represents a conserved sequence segment with specific functional tasks. We analyze the distribution of domains in Homo sapiens and Arabidopsis thaliana organisms and the statistical analysis shows that while (a) the number of domain types shared by k proteins exhibits a power-law distribution, (b) the number of proteins composed of k types of domains decays as an exponential distribution. The proposed mathematical model generates bipartite graphs and predicts the emergence of this mixing of (a) power-law and (b) exponential distributions. Our theoretical and computational results show that this model requires (1) growth process and (2) copy mechanism.

Fast Poisson noise removal by biorthogonal Haar domain hypothesis testing

NASA Astrophysics Data System (ADS)

Zhang, B.; Fadili, M. J.; Starck, J.-L.; Digel, S. W.

2008-07-01

Methods based on hypothesis tests (HTs) in the Haar domain are widely used to denoise Poisson count data. Facing large datasets or real-time applications, Haar-based denoisers have to use the decimated transform to meet limited-memory or computation-time constraints. Unfortunately, for regular underlying intensities, decimation yields discontinuous estimates and strong “staircase” artifacts. In this paper, we propose to combine the HT framework with the decimated biorthogonal Haar (Bi-Haar) transform instead of the classical Haar. The Bi-Haar filter bank is normalized such that the p-values of Bi-Haar coefficients (p) provide good approximation to those of Haar (pH) for high-intensity settings or large scales; for low-intensity settings and small scales, we show that p are essentially upper-bounded by pH. Thus, we may apply the Haar-based HTs to Bi-Haar coefficients to control a prefixed false positive rate. By doing so, we benefit from the regular Bi-Haar filter bank to gain a smooth estimate while always maintaining a low computational complexity. A Fisher-approximation-based threshold implementing the HTs is also established. The efficiency of this method is illustrated on an example of hyperspectral-source-flux estimation.

The Effect of Large Scale Salinity Gradient on Langmuir Turbulence

NASA Astrophysics Data System (ADS)

Fan, Y.; Jarosz, E.; Yu, Z.; Jensen, T.; Sullivan, P. P.; Liang, J.

2017-12-01

Langmuir circulation (LC) is believed to be one of the leading order causes of turbulent mixing in the upper ocean. It is important for momentum and heat exchange across the mixed layer (ML) and directly impact the dynamics and thermodynamics in the upper ocean and lower atmosphere including the vertical distributions of chemical, biological, optical, and acoustic properties. Based on Craik and Leibovich (1976) theory, large eddy simulation (LES) models have been developed to simulate LC in the upper ocean, yielding new insights that could not be obtained from field observations and turbulent closure models. Due its high computational cost, LES models are usually limited to small domain sizes and cannot resolve large-scale flows. Furthermore, most LES models used in the LC simulations use periodic boundary conditions in the horizontal direction, which assumes the physical properties (i.e. temperature and salinity) and expected flow patterns in the area of interest are of a periodically repeating nature so that the limited small LES domain is representative for the larger area. Using periodic boundary condition can significantly reduce computational effort in problems, and it is a good assumption for isotropic shear turbulence. However, LC is anisotropic (McWilliams et al 1997) and was observed to be modulated by crosswind tidal currents (Kukulka et al 2011). Using symmetrical domains, idealized LES studies also indicate LC could interact with oceanic fronts (Hamlington et al 2014) and standing internal waves (Chini and Leibovich, 2005). The present study expands our previous LES modeling investigations of Langmuir turbulence to the real ocean conditions with large scale environmental motion that features fresh water inflow into the study region. Large scale gradient forcing is introduced to the NCAR LES model through scale separation analysis. The model is applied to a field observation in the Gulf of Mexico in July, 2016 when the measurement site was impacted by large fresh water inflow due to flooding from the Mississippi river. Model results indicate that the strong salinity gradient can reduce the mean flow in the ML and inhibit the turbulence in the planetary boundary layer. The Langmuir cells are also rotated clockwise by the pressure gradient.

Direct Numerical Simulation of Automobile Cavity Tones

NASA Technical Reports Server (NTRS)

Kurbatskii, Konstantin; Tam, Christopher K. W.

2000-01-01

The Navier Stokes equation is solved computationally by the Dispersion-Relation-Preserving (DRP) scheme for the flow and acoustic fields associated with a laminar boundary layer flow over an automobile door cavity. In this work, the flow Reynolds number is restricted to R(sub delta*) < 3400; the range of Reynolds number for which laminar flow may be maintained. This investigation focuses on two aspects of the problem, namely, the effect of boundary layer thickness on the cavity tone frequency and intensity and the effect of the size of the computation domain on the accuracy of the numerical simulation. It is found that the tone frequency decreases with an increase in boundary layer thickness. When the boundary layer is thicker than a certain critical value, depending on the flow speed, no tone is emitted by the cavity. Computationally, solutions of aeroacoustics problems are known to be sensitive to the size of the computation domain. Numerical experiments indicate that the use of a small domain could result in normal mode type acoustic oscillations in the entire computation domain leading to an increase in tone frequency and intensity. When the computation domain is expanded so that the boundaries are at least one wavelength away from the noise source, the computed tone frequency and intensity are found to be computation domain size independent.

GISpark: A Geospatial Distributed Computing Platform for Spatiotemporal Big Data

NASA Astrophysics Data System (ADS)

Wang, S.; Zhong, E.; Wang, E.; Zhong, Y.; Cai, W.; Li, S.; Gao, S.

2016-12-01

Geospatial data are growing exponentially because of the proliferation of cost effective and ubiquitous positioning technologies such as global remote-sensing satellites and location-based devices. Analyzing large amounts of geospatial data can provide great value for both industrial and scientific applications. Data- and compute- intensive characteristics inherent in geospatial big data increasingly pose great challenges to technologies of data storing, computing and analyzing. Such challenges require a scalable and efficient architecture that can store, query, analyze, and visualize large-scale spatiotemporal data. Therefore, we developed GISpark - a geospatial distributed computing platform for processing large-scale vector, raster and stream data. GISpark is constructed based on the latest virtualized computing infrastructures and distributed computing architecture. OpenStack and Docker are used to build multi-user hosting cloud computing infrastructure for GISpark. The virtual storage systems such as HDFS, Ceph, MongoDB are combined and adopted for spatiotemporal data storage management. Spark-based algorithm framework is developed for efficient parallel computing. Within this framework, SuperMap GIScript and various open-source GIS libraries can be integrated into GISpark. GISpark can also integrated with scientific computing environment (e.g., Anaconda), interactive computing web applications (e.g., Jupyter notebook), and machine learning tools (e.g., TensorFlow/Orange). The associated geospatial facilities of GISpark in conjunction with the scientific computing environment, exploratory spatial data analysis tools, temporal data management and analysis systems make up a powerful geospatial computing tool. GISpark not only provides spatiotemporal big data processing capacity in the geospatial field, but also provides spatiotemporal computational model and advanced geospatial visualization tools that deals with other domains related with spatial property. We tested the performance of the platform based on taxi trajectory analysis. Results suggested that GISpark achieves excellent run time performance in spatiotemporal big data applications.

Sub-domain decomposition methods and computational controls for multibody dynamical systems. [of spacecraft structures

NASA Technical Reports Server (NTRS)

Menon, R. G.; Kurdila, A. J.

1992-01-01

This paper presents a concurrent methodology to simulate the dynamics of flexible multibody systems with a large number of degrees of freedom. A general class of open-loop structures is treated and a redundant coordinate formulation is adopted. A range space method is used in which the constraint forces are calculated using a preconditioned conjugate gradient method. By using a preconditioner motivated by the regular ordering of the directed graph of the structures, it is shown that the method is order N in the total number of coordinates of the system. The overall formulation has the advantage that it permits fine parallelization and does not rely on system topology to induce concurrency. It can be efficiently implemented on the present generation of parallel computers with a large number of processors. Validation of the method is presented via numerical simulations of space structures incorporating large number of flexible degrees of freedom.

Integrating Intelligent Systems Domain Knowledge Into the Earth Science Curricula

NASA Astrophysics Data System (ADS)

Güereque, M.; Pennington, D. D.; Pierce, S. A.

2017-12-01

High-volume heterogeneous datasets are becoming ubiquitous, migrating to center stage over the last ten years and transcending the boundaries of computationally intensive disciplines into the mainstream, becoming a fundamental part of every science discipline. Despite the fact that large datasets are now pervasive across industries and academic disciplines, the array of skills is generally absent from earth science programs. This has left the bulk of the student population without access to curricula that systematically teach appropriate intelligent-systems skills, creating a void for skill sets that should be universal given their need and marketability. While some guidance regarding appropriate computational thinking and pedagogy is appearing, there exist few examples where these have been specifically designed and tested within the earth science domain. Furthermore, best practices from learning science have not yet been widely tested for developing intelligent systems-thinking skills. This research developed and tested evidence based computational skill modules that target this deficit with the intention of informing the earth science community as it continues to incorporate intelligent systems techniques and reasoning into its research and classrooms.

Assessment of Various Flow Solvers Used to Predict the Thermal Environment inside Space Shuttle Solid Rocket Motor Joints

NASA Technical Reports Server (NTRS)

Wang, Qun-Zhen; Cash, Steve (Technical Monitor)

2002-01-01

It is very important to accurately predict the gas pressure, gas and solid temperature, as well as the amount of O-ring erosion inside the space shuttle Reusable Solid Rocket Motor (RSRM) joints in the event of a leak path. The scenarios considered are typically hot combustion gas rapid pressurization events of small volumes through narrow and restricted flow paths. The ideal method for this prediction is a transient three-dimensional computational fluid dynamics (CFD) simulation with a computational domain including both combustion gas and surrounding solid regions. However, this has not yet been demonstrated to be economical for this application due to the enormous amount of CPU time and memory resulting from the relatively long fill time as well as the large pressure and temperature rising rate. Consequently, all CFD applications in RSRM joints so far are steady-state simulations with solid regions being excluded from the computational domain by assuming either a constant wall temperature or no heat transfer between the hot combustion gas and cool solid walls.

FWT2D: A massively parallel program for frequency-domain full-waveform tomography of wide-aperture seismic data—Part 1: Algorithm

NASA Astrophysics Data System (ADS)

Sourbier, Florent; Operto, Stéphane; Virieux, Jean; Amestoy, Patrick; L'Excellent, Jean-Yves

2009-03-01

This is the first paper in a two-part series that describes a massively parallel code that performs 2D frequency-domain full-waveform inversion of wide-aperture seismic data for imaging complex structures. Full-waveform inversion methods, namely quantitative seismic imaging methods based on the resolution of the full wave equation, are computationally expensive. Therefore, designing efficient algorithms which take advantage of parallel computing facilities is critical for the appraisal of these approaches when applied to representative case studies and for further improvements. Full-waveform modelling requires the resolution of a large sparse system of linear equations which is performed with the massively parallel direct solver MUMPS for efficient multiple-shot simulations. Efficiency of the multiple-shot solution phase (forward/backward substitutions) is improved by using the BLAS3 library. The inverse problem relies on a classic local optimization approach implemented with a gradient method. The direct solver returns the multiple-shot wavefield solutions distributed over the processors according to a domain decomposition driven by the distribution of the LU factors. The domain decomposition of the wavefield solutions is used to compute in parallel the gradient of the objective function and the diagonal Hessian, this latter providing a suitable scaling of the gradient. The algorithm allows one to test different strategies for multiscale frequency inversion ranging from successive mono-frequency inversion to simultaneous multifrequency inversion. These different inversion strategies will be illustrated in the following companion paper. The parallel efficiency and the scalability of the code will also be quantified.

Toward a Data Scalable Solution for Facilitating Discovery of Science Resources

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

Weaver, Jesse R.; Castellana, Vito G.; Morari, Alessandro

Science is increasingly motivated by the need to process larger quantities of data. It is facing severe challenges in data collection, management, and processing, so much so that the computational demands of “data scaling” are competing with, and in many fields surpassing, the traditional objective of decreasing processing time. Example domains with large datasets include astronomy, biology, genomics, climate/weather, and material sciences. This paper presents a real-world use case in which we wish to answer queries pro- vided by domain scientists in order to facilitate discovery of relevant science resources. The problem is that the metadata for these science resourcesmore » is very large and is growing quickly, rapidly increasing the need for a data scaling solution. We propose a system – SGEM – designed for answering graph-based queries over large datasets on cluster architectures, and we re- port performance results for queries on the current RDESC dataset of nearly 1.4 billion triples, and on the well-known BSBM SPARQL query benchmark.« less

The length but not the sequence of peptide linker modules exerts the primary influence on the conformations of protein domains in cellulosome multi-enzyme complexes.

PubMed

Różycki, Bartosz; Cazade, Pierre-André; O'Mahony, Shane; Thompson, Damien; Cieplak, Marek

2017-08-16

Cellulosomes are large multi-protein catalysts produced by various anaerobic microorganisms to efficiently degrade plant cell-wall polysaccharides down into simple sugars. X-ray and physicochemical structural characterisations show that cellulosomes are composed of numerous protein domains that are connected by unstructured polypeptide segments, yet the properties and possible roles of these 'linker' peptides are largely unknown. We have performed coarse-grained and all-atom molecular dynamics computer simulations of a number of cellulosomal linkers of different lengths and compositions. Our data demonstrates that the effective stiffness of the linker peptides, as quantified by the equilibrium fluctuations in the end-to-end distances, depends primarily on the length of the linker and less so on the specific amino acid sequence. The presence of excluded volume - provided by the domains that are connected - dampens the motion of the linker residues and reduces the effective stiffness of the linkers. Simultaneously, the presence of the linkers alters the conformations of the protein domains that are connected. We demonstrate that short, stiff linkers induce significant rearrangements in the folded domains of the mini-cellulosome composed of endoglucanase Cel8A in complex with scaffoldin ScafT (Cel8A-ScafT) of Clostridium thermocellum as well as in a two-cohesin system derived from the scaffoldin ScaB of Acetivibrio cellulolyticus. We give experimentally testable predictions on structural changes in protein domains that depend on the length of linkers.

High Performance Computing of Meshless Time Domain Method on Multi-GPU Cluster

NASA Astrophysics Data System (ADS)

Ikuno, Soichiro; Nakata, Susumu; Hirokawa, Yuta; Itoh, Taku

2015-01-01

High performance computing of Meshless Time Domain Method (MTDM) on multi-GPU using the supercomputer HA-PACS (Highly Accelerated Parallel Advanced system for Computational Sciences) at University of Tsukuba is investigated. Generally, the finite difference time domain (FDTD) method is adopted for the numerical simulation of the electromagnetic wave propagation phenomena. However, the numerical domain must be divided into rectangle meshes, and it is difficult to adopt the problem in a complexed domain to the method. On the other hand, MTDM can be easily adept to the problem because MTDM does not requires meshes. In the present study, we implement MTDM on multi-GPU cluster to speedup the method, and numerically investigate the performance of the method on multi-GPU cluster. To reduce the computation time, the communication time between the decomposed domain is hided below the perfect matched layer (PML) calculation procedure. The results of computation show that speedup of MTDM on 128 GPUs is 173 times faster than that of single CPU calculation.

Knowledge Representation and Ontologies

NASA Astrophysics Data System (ADS)

Grimm, Stephan

Knowledge representation and reasoning aims at designing computer systems that reason about a machine-interpretable representation of the world. Knowledge-based systems have a computational model of some domain of interest in which symbols serve as surrogates for real world domain artefacts, such as physical objects, events, relationships, etc. [1]. The domain of interest can cover any part of the real world or any hypothetical system about which one desires to represent knowledge for com-putational purposes. A knowledge-based system maintains a knowledge base, which stores the symbols of the computational model in the form of statements about the domain, and it performs reasoning by manipulating these symbols. Applications can base their decisions on answers to domain-relevant questions posed to a knowledge base.

Modeling and simulation of ocean wave propagation using lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Nuraiman, Dian

2017-10-01

In this paper, we present on modeling and simulation of ocean wave propagation from the deep sea to the shoreline. This requires high computational cost for simulation with large domain. We propose to couple a 1D shallow water equations (SWE) model with a 2D incompressible Navier-Stokes equations (NSE) model in order to reduce the computational cost. The coupled model is solved using the lattice Boltzmann method (LBM) with the lattice Bhatnagar-Gross-Krook (BGK) scheme. Additionally, a special method is implemented to treat the complex behavior of free surface close to the shoreline. The result shows the coupled model can reduce computational cost significantly compared to the full NSE model.

Modelling terahertz radiation absorption and reflection with computational phantoms of skin and associated appendages

NASA Astrophysics Data System (ADS)

Vilagosh, Zoltan; Lajevardipour, Alireza; Wood, Andrew

2018-01-01

Finite-difference time-domain (FDTD) computational phantoms aid the analysis of THz radiation interaction with human skin. The presented computational phantoms have accurate anatomical layering and electromagnetic properties. A novel "large sheet" simulation technique is used allowing for a realistic representation of lateral absorption and reflection of in-vivo measurements. Simulations carried out to date have indicated that hair follicles act as THz propagation channels and confirms the possible role of melanin, both in nevi and skin pigmentation, to act as a significant absorber of THz radiation. A novel freezing technique has promise in increasing the depth of skin penetration of THz radiation to aid diagnostic imaging.

Investigation of finite element: ABC methods for electromagnetic field simulation. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Chatterjee, A.; Volakis, John L.; Nguyen, J.

1994-01-01

The mechanics of wave propagation in the presence of obstacles is of great interest in many branches of engineering and applied mathematics like electromagnetics, fluid dynamics, geophysics, seismology, etc. Such problems can be broadly classified into two categories: the bounded domain or the closed problem and the unbounded domain or the open problem. Analytical techniques have been derived for the simpler problems; however, the need to model complicated geometrical features, complex material coatings and fillings, and to adapt the model to changing design parameters have inevitably tilted the balance in favor of numerical techniques. The modeling of closed problems presents difficulties primarily in proper meshing of the interior region. However, problems in unbounded domains pose a unique challenge to computation, since the exterior region is inappropriate for direct implementation of numerical techniques. A large number of solutions have been proposed but only a few have stood the test of time and experiment. The goal of this thesis is to develop an efficient and reliable partial differential equation technique to model large three dimensional scattering problems in electromagnetics.

Geocomputation over Hybrid Computer Architecture and Systems: Prior Works and On-going Initiatives at UARK

NASA Astrophysics Data System (ADS)

Shi, X.

2015-12-01

As NSF indicated - "Theory and experimentation have for centuries been regarded as two fundamental pillars of science. It is now widely recognized that computational and data-enabled science forms a critical third pillar." Geocomputation is the third pillar of GIScience and geosciences. With the exponential growth of geodata, the challenge of scalable and high performance computing for big data analytics become urgent because many research activities are constrained by the inability of software or tool that even could not complete the computation process. Heterogeneous geodata integration and analytics obviously magnify the complexity and operational time frame. Many large-scale geospatial problems may be not processable at all if the computer system does not have sufficient memory or computational power. Emerging computer architectures, such as Intel's Many Integrated Core (MIC) Architecture and Graphics Processing Unit (GPU), and advanced computing technologies provide promising solutions to employ massive parallelism and hardware resources to achieve scalability and high performance for data intensive computing over large spatiotemporal and social media data. Exploring novel algorithms and deploying the solutions in massively parallel computing environment to achieve the capability for scalable data processing and analytics over large-scale, complex, and heterogeneous geodata with consistent quality and high-performance has been the central theme of our research team in the Department of Geosciences at the University of Arkansas (UARK). New multi-core architectures combined with application accelerators hold the promise to achieve scalability and high performance by exploiting task and data levels of parallelism that are not supported by the conventional computing systems. Such a parallel or distributed computing environment is particularly suitable for large-scale geocomputation over big data as proved by our prior works, while the potential of such advanced infrastructure remains unexplored in this domain. Within this presentation, our prior and on-going initiatives will be summarized to exemplify how we exploit multicore CPUs, GPUs, and MICs, and clusters of CPUs, GPUs and MICs, to accelerate geocomputation in different applications.

An effective and secure key-management scheme for hierarchical access control in E-medicine system.

PubMed

Odelu, Vanga; Das, Ashok Kumar; Goswami, Adrijit

2013-04-01

Recently several hierarchical access control schemes are proposed in the literature to provide security of e-medicine systems. However, most of them are either insecure against 'man-in-the-middle attack' or they require high storage and computational overheads. Wu and Chen proposed a key management method to solve dynamic access control problems in a user hierarchy based on hybrid cryptosystem. Though their scheme improves computational efficiency over Nikooghadam et al.'s approach, it suffers from large storage space for public parameters in public domain and computational inefficiency due to costly elliptic curve point multiplication. Recently, Nikooghadam and Zakerolhosseini showed that Wu-Chen's scheme is vulnerable to man-in-the-middle attack. In order to remedy this security weakness in Wu-Chen's scheme, they proposed a secure scheme which is again based on ECC (elliptic curve cryptography) and efficient one-way hash function. However, their scheme incurs huge computational cost for providing verification of public information in the public domain as their scheme uses ECC digital signature which is costly when compared to symmetric-key cryptosystem. In this paper, we propose an effective access control scheme in user hierarchy which is only based on symmetric-key cryptosystem and efficient one-way hash function. We show that our scheme reduces significantly the storage space for both public and private domains, and computational complexity when compared to Wu-Chen's scheme, Nikooghadam-Zakerolhosseini's scheme, and other related schemes. Through the informal and formal security analysis, we further show that our scheme is secure against different attacks and also man-in-the-middle attack. Moreover, dynamic access control problems in our scheme are also solved efficiently compared to other related schemes, making our scheme is much suitable for practical applications of e-medicine systems.

Automated Development of Accurate Algorithms and Efficient Codes for Computational Aeroacoustics

NASA Technical Reports Server (NTRS)

Goodrich, John W.; Dyson, Rodger W.

1999-01-01

The simulation of sound generation and propagation in three space dimensions with realistic aircraft components is a very large time dependent computation with fine details. Simulations in open domains with embedded objects require accurate and robust algorithms for propagation, for artificial inflow and outflow boundaries, and for the definition of geometrically complex objects. The development, implementation, and validation of methods for solving these demanding problems is being done to support the NASA pillar goals for reducing aircraft noise levels. Our goal is to provide algorithms which are sufficiently accurate and efficient to produce usable results rapidly enough to allow design engineers to study the effects on sound levels of design changes in propulsion systems, and in the integration of propulsion systems with airframes. There is a lack of design tools for these purposes at this time. Our technical approach to this problem combines the development of new, algorithms with the use of Mathematica and Unix utilities to automate the algorithm development, code implementation, and validation. We use explicit methods to ensure effective implementation by domain decomposition for SPMD parallel computing. There are several orders of magnitude difference in the computational efficiencies of the algorithms which we have considered. We currently have new artificial inflow and outflow boundary conditions that are stable, accurate, and unobtrusive, with implementations that match the accuracy and efficiency of the propagation methods. The artificial numerical boundary treatments have been proven to have solutions which converge to the full open domain problems, so that the error from the boundary treatments can be driven as low as is required. The purpose of this paper is to briefly present a method for developing highly accurate algorithms for computational aeroacoustics, the use of computer automation in this process, and a brief survey of the algorithms that have resulted from this work. A review of computational aeroacoustics has recently been given by Lele.

An automated method for detecting alternatively spliced protein domains.

PubMed

Coelho, Vitor; Sammeth, Michael

2018-06-01

Alternative splicing (AS) has been demonstrated to play a role in shaping eukaryotic gene diversity at the transcriptional level. However, the impact of AS on the proteome is still controversial. Studies that seek to explore the effect of AS at the proteomic level are hampered by technical difficulties in the cumbersome process of casting forth and back between genome, transcriptome and proteome space coordinates, and the naïve prediction of protein domains in the presence of AS suffers many redundant sequence scans that emerge from constitutively spliced regions that are shared between alternative products of a gene. We developed the AstaFunk pipeline that computes for every generic transcriptome all domains that are altered by AS events in a systematic and efficient manner. In a nutshell, our method employs Viterbi dynamic programming, which guarantees to find all score-optimal hits of the domains under consideration, while complementary optimisations at different levels avoid redundant and other irrelevant computations. We evaluate AstaFunk qualitatively and quantitatively using RNAseq in well-studied genes with AS, and on large-scale employing entire transcriptomes. Our study confirms complementary reports that the effect of most AS events on the proteome seems to be rather limited, but our results also pinpoint several cases where AS could have a major impact on the function of a protein domain. The JAVA implementation of AstaFunk is available as an open source project on http://astafunk.sammeth.net. micha@sammeth.net. Supplementary data are available at Bioinformatics online.

Improvement in Protein Domain Identification Is Reached by Breaking Consensus, with the Agreement of Many Profiles and Domain Co-occurrence

PubMed Central

Bernardes, Juliana; Zaverucha, Gerson; Vaquero, Catherine; Carbone, Alessandra

2016-01-01

Traditional protein annotation methods describe known domains with probabilistic models representing consensus among homologous domain sequences. However, when relevant signals become too weak to be identified by a global consensus, attempts for annotation fail. Here we address the fundamental question of domain identification for highly divergent proteins. By using high performance computing, we demonstrate that the limits of state-of-the-art annotation methods can be bypassed. We design a new strategy based on the observation that many structural and functional protein constraints are not globally conserved through all species but might be locally conserved in separate clades. We propose a novel exploitation of the large amount of data available: 1. for each known protein domain, several probabilistic clade-centered models are constructed from a large and differentiated panel of homologous sequences, 2. a decision-making protocol combines outcomes obtained from multiple models, 3. a multi-criteria optimization algorithm finds the most likely protein architecture. The method is evaluated for domain and architecture prediction over several datasets and statistical testing hypotheses. Its performance is compared against HMMScan and HHblits, two widely used search methods based on sequence-profile and profile-profile comparison. Due to their closeness to actual protein sequences, clade-centered models are shown to be more specific and functionally predictive than the broadly used consensus models. Based on them, we improved annotation of Plasmodium falciparum protein sequences on a scale not previously possible. We successfully predict at least one domain for 72% of P. falciparum proteins against 63% achieved previously, corresponding to 30% of improvement over the total number of Pfam domain predictions on the whole genome. The method is applicable to any genome and opens new avenues to tackle evolutionary questions such as the reconstruction of ancient domain duplications, the reconstruction of the history of protein architectures, and the estimation of protein domain age. Website and software: http://www.lcqb.upmc.fr/CLADE. PMID:27472895

Sub-domain methods for collaborative electromagnetic computations

NASA Astrophysics Data System (ADS)

Soudais, Paul; Barka, André

2006-06-01

In this article, we describe a sub-domain method for electromagnetic computations based on boundary element method. The benefits of the sub-domain method are that the computation can be split between several companies for collaborative studies; also the computation time can be reduced by one or more orders of magnitude especially in the context of parametric studies. The accuracy and efficiency of this technique is assessed by RCS computations on an aircraft air intake with duct and rotating engine mock-up called CHANNEL. Collaborative results, obtained by combining two sets of sub-domains computed by two companies, are compared with measurements on the CHANNEL mock-up. The comparisons are made for several angular positions of the engine to show the benefits of the method for parametric studies. We also discuss the accuracy of two formulations of the sub-domain connecting scheme using edge based or modal field expansion. To cite this article: P. Soudais, A. Barka, C. R. Physique 7 (2006).

Microsoft C#.NET program and electromagnetic depth sounding for large loop source

NASA Astrophysics Data System (ADS)

Prabhakar Rao, K.; Ashok Babu, G.

2009-07-01

A program, in the C# (C Sharp) language with Microsoft.NET Framework, is developed to compute the normalized vertical magnetic field of a horizontal rectangular loop source placed on the surface of an n-layered earth. The field can be calculated either inside or outside the loop. Five C# classes with member functions in each class are, designed to compute the kernel, Hankel transform integral, coefficients for cubic spline interpolation between computed values and the normalized vertical magnetic field. The program computes the vertical magnetic field in the frequency domain using the integral expressions evaluated by a combination of straightforward numerical integration and the digital filter technique. The code utilizes different object-oriented programming (OOP) features. It finally computes the amplitude and phase of the normalized vertical magnetic field. The computed results are presented for geometric and parametric soundings. The code is developed in Microsoft.NET visual studio 2003 and uses various system class libraries.

Terahertz Computed Tomography of NASA Thermal Protection System Materials

NASA Technical Reports Server (NTRS)

Roth, D. J.; Reyes-Rodriguez, S.; Zimdars, D. A.; Rauser, R. W.; Ussery, W. W.

2011-01-01

A terahertz axial computed tomography system has been developed that uses time domain measurements in order to form cross-sectional image slices and three-dimensional volume renderings of terahertz-transparent materials. The system can inspect samples as large as 0.0283 cubic meters (1 cubic foot) with no safety concerns as for x-ray computed tomography. In this study, the system is evaluated for its ability to detect and characterize flat bottom holes, drilled holes, and embedded voids in foam materials utilized as thermal protection on the external fuel tanks for the Space Shuttle. X-ray micro-computed tomography was also performed on the samples to compare against the terahertz computed tomography results and better define embedded voids. Limits of detectability based on depth and size for the samples used in this study are loosely defined. Image sharpness and morphology characterization ability for terahertz computed tomography are qualitatively described.

False Discovery Control in Large-Scale Spatial Multiple Testing

PubMed Central

Sun, Wenguang; Reich, Brian J.; Cai, T. Tony; Guindani, Michele; Schwartzman, Armin

2014-01-01

Summary This article develops a unified theoretical and computational framework for false discovery control in multiple testing of spatial signals. We consider both point-wise and cluster-wise spatial analyses, and derive oracle procedures which optimally control the false discovery rate, false discovery exceedance and false cluster rate, respectively. A data-driven finite approximation strategy is developed to mimic the oracle procedures on a continuous spatial domain. Our multiple testing procedures are asymptotically valid and can be effectively implemented using Bayesian computational algorithms for analysis of large spatial data sets. Numerical results show that the proposed procedures lead to more accurate error control and better power performance than conventional methods. We demonstrate our methods for analyzing the time trends in tropospheric ozone in eastern US. PMID:25642138

Computer simulation of phase separation under a double temperature quench.

PubMed

Podariu, Iulia; Chakrabarti, Amitabha

2007-04-21

The authors numerically study a two-step quench process in an asymmetric binary mixture. The mixture is first quenched to an unstable state in the two-phase region. After a large phase-separated structure is formed, the authors again quench the system deeper. The second quench induces the formation of small secondary droplets inside the large domains created by the first quench. The authors characterize this secondary droplet growth in terms of the temperature of the first quench as well as the depth of the second one.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

NASA Astrophysics Data System (ADS)

Simunovic, S.; Zacharia, T.; Baltas, N.; Spalding, D. B.

1995-03-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. The Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

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

Simunovic, S.; Zacharia, T.; Baltas, N.

1995-04-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. Themore » Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.« less

An interpolation-free ALE scheme for unsteady inviscid flows computations with large boundary displacements over three-dimensional adaptive grids

NASA Astrophysics Data System (ADS)

Re, B.; Dobrzynski, C.; Guardone, A.

2017-07-01

A novel strategy to solve the finite volume discretization of the unsteady Euler equations within the Arbitrary Lagrangian-Eulerian framework over tetrahedral adaptive grids is proposed. The volume changes due to local mesh adaptation are treated as continuous deformations of the finite volumes and they are taken into account by adding fictitious numerical fluxes to the governing equation. This peculiar interpretation enables to avoid any explicit interpolation of the solution between different grids and to compute grid velocities so that the Geometric Conservation Law is automatically fulfilled also for connectivity changes. The solution on the new grid is obtained through standard ALE techniques, thus preserving the underlying scheme properties, such as conservativeness, stability and monotonicity. The adaptation procedure includes node insertion, node deletion, edge swapping and points relocation and it is exploited both to enhance grid quality after the boundary movement and to modify the grid spacing to increase solution accuracy. The presented approach is assessed by three-dimensional simulations of steady and unsteady flow fields. The capability of dealing with large boundary displacements is demonstrated by computing the flow around the translating infinite- and finite-span NACA 0012 wing moving through the domain at the flight speed. The proposed adaptive scheme is applied also to the simulation of a pitching infinite-span wing, where the bi-dimensional character of the flow is well reproduced despite the three-dimensional unstructured grid. Finally, the scheme is exploited in a piston-induced shock-tube problem to take into account simultaneously the large deformation of the domain and the shock wave. In all tests, mesh adaptation plays a crucial role.

Automated Design of Complex Dynamic Systems

PubMed Central

Hermans, Michiel; Schrauwen, Benjamin; Bienstman, Peter; Dambre, Joni

2014-01-01

Several fields of study are concerned with uniting the concept of computation with that of the design of physical systems. For example, a recent trend in robotics is to design robots in such a way that they require a minimal control effort. Another example is found in the domain of photonics, where recent efforts try to benefit directly from the complex nonlinear dynamics to achieve more efficient signal processing. The underlying goal of these and similar research efforts is to internalize a large part of the necessary computations within the physical system itself by exploiting its inherent non-linear dynamics. This, however, often requires the optimization of large numbers of system parameters, related to both the system's structure as well as its material properties. In addition, many of these parameters are subject to fabrication variability or to variations through time. In this paper we apply a machine learning algorithm to optimize physical dynamic systems. We show that such algorithms, which are normally applied on abstract computational entities, can be extended to the field of differential equations and used to optimize an associated set of parameters which determine their behavior. We show that machine learning training methodologies are highly useful in designing robust systems, and we provide a set of both simple and complex examples using models of physical dynamical systems. Interestingly, the derived optimization method is intimately related to direct collocation a method known in the field of optimal control. Our work suggests that the application domains of both machine learning and optimal control have a largely unexplored overlapping area which envelopes a novel design methodology of smart and highly complex physical systems. PMID:24497969

Localization of optic disc and fovea in retinal images using intensity based line scanning analysis.

PubMed

Kamble, Ravi; Kokare, Manesh; Deshmukh, Girish; Hussin, Fawnizu Azmadi; Mériaudeau, Fabrice

2017-08-01

Accurate detection of diabetic retinopathy (DR) mainly depends on identification of retinal landmarks such as optic disc and fovea. Present methods suffer from challenges like less accuracy and high computational complexity. To address this issue, this paper presents a novel approach for fast and accurate localization of optic disc (OD) and fovea using one-dimensional scanned intensity profile analysis. The proposed method utilizes both time and frequency domain information effectively for localization of OD. The final OD center is located using signal peak-valley detection in time domain and discontinuity detection in frequency domain analysis. However, with the help of detected OD location, the fovea center is located using signal valley analysis. Experiments were conducted on MESSIDOR dataset, where OD was successfully located in 1197 out of 1200 images (99.75%) and fovea in 1196 out of 1200 images (99.66%) with an average computation time of 0.52s. The large scale evaluation has been carried out extensively on nine publicly available databases. The proposed method is highly efficient in terms of quickly and accurately localizing OD and fovea structure together compared with the other state-of-the-art methods. Copyright © 2017 Elsevier Ltd. All rights reserved.

Performance Comparison between CDTD and STTD for DS-CDMA/MMSE-FDE with Frequency-Domain ICI Cancellation

NASA Astrophysics Data System (ADS)

Takeda, Kazuaki; Kojima, Yohei; Adachi, Fumiyuki

Frequency-domain equalization (FDE) based on the minimum mean square error (MMSE) criterion can provide a better bit error rate (BER) performance than rake combining. However, the residual inter-chip interference (ICI) is produced after MMSE-FDE and this degrades the BER performance. Recently, we showed that frequency-domain ICI cancellation can bring the BER performance close to the theoretical lower bound. To further improve the BER performance, transmit antenna diversity technique is effective. Cyclic delay transmit diversity (CDTD) can increase the number of equivalent paths and hence achieve a large frequency diversity gain. Space-time transmit diversity (STTD) can obtain antenna diversity gain due to the space-time coding and achieve a better BER performance than CDTD. Objective of this paper is to show that the BER performance degradation of CDTD is mainly due to the residual ICI and that the introduction of ICI cancellation gives almost the same BER performance as STTD. This study provides a very important result that CDTD has a great advantage of providing a higher throughput than STTD. This is confirmed by computer simulation. The computer simulation results show that CDTD can achieve higher throughput than STTD when ICI cancellation is introduced.

Efficient combination of a 3D Quasi-Newton inversion algorithm and a vector dual-primal finite element tearing and interconnecting method

NASA Astrophysics Data System (ADS)

Voznyuk, I.; Litman, A.; Tortel, H.

2015-08-01

A Quasi-Newton method for reconstructing the constitutive parameters of three-dimensional (3D) penetrable scatterers from scattered field measurements is presented. This method is adapted for handling large-scale electromagnetic problems while keeping the memory requirement and the time flexibility as low as possible. The forward scattering problem is solved by applying the finite-element tearing and interconnecting full-dual-primal (FETI-FDP2) method which shares the same spirit as the domain decomposition methods for finite element methods. The idea is to split the computational domain into smaller non-overlapping sub-domains in order to simultaneously solve local sub-problems. Various strategies are proposed in order to efficiently couple the inversion algorithm with the FETI-FDP2 method: a separation into permanent and non-permanent subdomains is performed, iterative solvers are favorized for resolving the interface problem and a marching-on-in-anything initial guess selection further accelerates the process. The computational burden is also reduced by applying the adjoint state vector methodology. Finally, the inversion algorithm is confronted to measurements extracted from the 3D Fresnel database.

Dynamics of domain coverage of the protein sequence universe

PubMed Central

2012-01-01

Background The currently known protein sequence space consists of millions of sequences in public databases and is rapidly expanding. Assigning sequences to families leads to a better understanding of protein function and the nature of the protein universe. However, a large portion of the current protein space remains unassigned and is referred to as its “dark matter”. Results Here we suggest that true size of “dark matter” is much larger than stated by current definitions. We propose an approach to reducing the size of “dark matter” by identifying and subtracting regions in protein sequences that are not likely to contain any domain. Conclusions Recent improvements in computational domain modeling result in a decrease, albeit slowly, in the relative size of “dark matter”; however, its absolute size increases substantially with the growth of sequence data. PMID:23157439

Evolution of domain walls in the early universe. Ph.D. Thesis - Chicago Univ.

NASA Technical Reports Server (NTRS)

Kawano, Lawrence

1989-01-01

The evolution of domain walls in the early universe is studied via 2-D computer simulation. The walls are initially configured on a triangular lattice and then released from the lattice, their evolution driven by wall curvature and by the universal expansion. The walls attain an average velocity of about 0.3c and their surface area per volume (as measured in comoving coordinates) goes down with a slope of -1 with respect to conformal time, regardless of whether the universe is matter or radiation dominated. The additional influence of vacuum pressure causes the energy density to fall away from this slope and steepen, thus allowing a situation in which domain walls can constitute a significant portion of the energy density of the universe without provoking an unacceptably large perturbation upon the microwave background.

Domain Decomposition By the Advancing-Partition Method for Parallel Unstructured Grid Generation

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.; Zagaris, George

2009-01-01

A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.

Domain Decomposition By the Advancing-Partition Method

NASA Technical Reports Server (NTRS)

Pirzadeh, Shahyar Z.

2008-01-01

A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.

PhosD: inferring kinase-substrate interactions based on protein domains.

PubMed

Qin, Gui-Min; Li, Rui-Yi; Zhao, Xing-Ming

2017-04-15

Identifying the kinase-substrate relationships is vital to understanding the phosphorylation events and various biological processes, especially signal transductions. Although large amount of phosphorylation sites have been detected, unfortunately, it is rarely known which kinases activate those sites. Despite distinct computational approaches have been proposed to predict the kinase-substrate interactions, the prediction accuracy still needs to be improved. In this paper, we propose a novel probabilistic model named as PhosD to predict kinase-substrate relationships based on protein domains with the assumption that kinase-substrate interactions are accomplished with kinase-domain interactions. By further taking into account protein-protein interactions, our PhosD outperforms other popular approaches on several benchmark datasets with higher precision. In addition, some of our predicted kinase-substrate relationships are validated by signaling pathways, indicating the predictive power of our approach. Furthermore, we notice that given a kinase, the more substrates are known for the kinase the more accurate its predicted substrates will be, and the domains involved in kinase-substrate interactions are found to be more conserved across proteins phosphorylated by multiple kinases. These findings can help develop more efficient computational approaches in the future. The data and results are available at http://comp-sysbio.org/phosd. xm_zhao@tongji.edu.cn. Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Definition of the limit of quantification in the presence of instrumental and non-instrumental errors. Comparison among various definitions applied to the calibration of zinc by inductively coupled plasma-mass spectrometry

NASA Astrophysics Data System (ADS)

Badocco, Denis; Lavagnini, Irma; Mondin, Andrea; Favaro, Gabriella; Pastore, Paolo

2015-12-01

The limit of quantification (LOQ) in the presence of instrumental and non-instrumental errors was proposed. It was theoretically defined combining the two-component variance regression and LOQ schemas already present in the literature and applied to the calibration of zinc by the ICP-MS technique. At low concentration levels, the two-component variance LOQ definition should be always used above all when a clean room is not available. Three LOQ definitions were accounted for. One of them in the concentration and two in the signal domain. The LOQ computed in the concentration domain, proposed by Currie, was completed by adding the third order terms in the Taylor expansion because they are of the same order of magnitude of the second ones so that they cannot be neglected. In this context, the error propagation was simplified by eliminating the correlation contributions by using independent random variables. Among the signal domain definitions, a particular attention was devoted to the recently proposed approach based on at least one significant digit in the measurement. The relative LOQ values resulted very large in preventing the quantitative analysis. It was found that the Currie schemas in the signal and concentration domains gave similar LOQ values but the former formulation is to be preferred as more easily computable.

Folding Proteins at 500 ns/hour with Work Queue.

PubMed

Abdul-Wahid, Badi'; Yu, Li; Rajan, Dinesh; Feng, Haoyun; Darve, Eric; Thain, Douglas; Izaguirre, Jesús A

2012-10-01

Molecular modeling is a field that traditionally has large computational costs. Until recently, most simulation techniques relied on long trajectories, which inherently have poor scalability. A new class of methods is proposed that requires only a large number of short calculations, and for which minimal communication between computer nodes is required. We considered one of the more accurate variants called Accelerated Weighted Ensemble Dynamics (AWE) and for which distributed computing can be made efficient. We implemented AWE using the Work Queue framework for task management and applied it to an all atom protein model (Fip35 WW domain). We can run with excellent scalability by simultaneously utilizing heterogeneous resources from multiple computing platforms such as clouds (Amazon EC2, Microsoft Azure), dedicated clusters, grids, on multiple architectures (CPU/GPU, 32/64bit), and in a dynamic environment in which processes are regularly added or removed from the pool. This has allowed us to achieve an aggregate sampling rate of over 500 ns/hour. As a comparison, a single process typically achieves 0.1 ns/hour.

Folding Proteins at 500 ns/hour with Work Queue

PubMed Central

Abdul-Wahid, Badi’; Yu, Li; Rajan, Dinesh; Feng, Haoyun; Darve, Eric; Thain, Douglas; Izaguirre, Jesús A.

2014-01-01

Molecular modeling is a field that traditionally has large computational costs. Until recently, most simulation techniques relied on long trajectories, which inherently have poor scalability. A new class of methods is proposed that requires only a large number of short calculations, and for which minimal communication between computer nodes is required. We considered one of the more accurate variants called Accelerated Weighted Ensemble Dynamics (AWE) and for which distributed computing can be made efficient. We implemented AWE using the Work Queue framework for task management and applied it to an all atom protein model (Fip35 WW domain). We can run with excellent scalability by simultaneously utilizing heterogeneous resources from multiple computing platforms such as clouds (Amazon EC2, Microsoft Azure), dedicated clusters, grids, on multiple architectures (CPU/GPU, 32/64bit), and in a dynamic environment in which processes are regularly added or removed from the pool. This has allowed us to achieve an aggregate sampling rate of over 500 ns/hour. As a comparison, a single process typically achieves 0.1 ns/hour. PMID:25540799

Time-Shifted Boundary Conditions Used for Navier-Stokes Aeroelastic Solver

NASA Technical Reports Server (NTRS)

Srivastava, Rakesh

1999-01-01

Under the Advanced Subsonic Technology (AST) Program, an aeroelastic analysis code (TURBO-AE) based on Navier-Stokes equations is currently under development at NASA Lewis Research Center s Machine Dynamics Branch. For a blade row, aeroelastic instability can occur in any of the possible interblade phase angles (IBPA s). Analyzing small IBPA s is very computationally expensive because a large number of blade passages must be simulated. To reduce the computational cost of these analyses, we used time shifted, or phase-lagged, boundary conditions in the TURBO-AE code. These conditions can be used to reduce the computational domain to a single blade passage by requiring the boundary conditions across the passage to be lagged depending on the IBPA being analyzed. The time-shifted boundary conditions currently implemented are based on the direct-store method. This method requires large amounts of data to be stored over a period of the oscillation cycle. On CRAY computers this is not a major problem because solid-state devices can be used for fast input and output to read and write the data onto a disk instead of storing it in core memory.

A computationally efficient parallel Levenberg-Marquardt algorithm for highly parameterized inverse model analyses

NASA Astrophysics Data System (ADS)

Lin, Youzuo; O'Malley, Daniel; Vesselinov, Velimir V.

2016-09-01

Inverse modeling seeks model parameters given a set of observations. However, for practical problems because the number of measurements is often large and the model parameters are also numerous, conventional methods for inverse modeling can be computationally expensive. We have developed a new, computationally efficient parallel Levenberg-Marquardt method for solving inverse modeling problems with a highly parameterized model space. Levenberg-Marquardt methods require the solution of a linear system of equations which can be prohibitively expensive to compute for moderate to large-scale problems. Our novel method projects the original linear problem down to a Krylov subspace such that the dimensionality of the problem can be significantly reduced. Furthermore, we store the Krylov subspace computed when using the first damping parameter and recycle the subspace for the subsequent damping parameters. The efficiency of our new inverse modeling algorithm is significantly improved using these computational techniques. We apply this new inverse modeling method to invert for random transmissivity fields in 2-D and a random hydraulic conductivity field in 3-D. Our algorithm is fast enough to solve for the distributed model parameters (transmissivity) in the model domain. The algorithm is coded in Julia and implemented in the MADS computational framework (http://mads.lanl.gov). By comparing with Levenberg-Marquardt methods using standard linear inversion techniques such as QR or SVD methods, our Levenberg-Marquardt method yields a speed-up ratio on the order of ˜101 to ˜102 in a multicore computational environment. Therefore, our new inverse modeling method is a powerful tool for characterizing subsurface heterogeneity for moderate to large-scale problems.

Visualizing the Topical Structure of the Medical Sciences: A Self-Organizing Map Approach

PubMed Central

Skupin, André; Biberstine, Joseph R.; Börner, Katy

2013-01-01

Background We implement a high-resolution visualization of the medical knowledge domain using the self-organizing map (SOM) method, based on a corpus of over two million publications. While self-organizing maps have been used for document visualization for some time, (1) little is known about how to deal with truly large document collections in conjunction with a large number of SOM neurons, (2) post-training geometric and semiotic transformations of the SOM tend to be limited, and (3) no user studies have been conducted with domain experts to validate the utility and readability of the resulting visualizations. Our study makes key contributions to all of these issues. Methodology Documents extracted from Medline and Scopus are analyzed on the basis of indexer-assigned MeSH terms. Initial dimensionality is reduced to include only the top 10% most frequent terms and the resulting document vectors are then used to train a large SOM consisting of over 75,000 neurons. The resulting two-dimensional model of the high-dimensional input space is then transformed into a large-format map by using geographic information system (GIS) techniques and cartographic design principles. This map is then annotated and evaluated by ten experts stemming from the biomedical and other domains. Conclusions Study results demonstrate that it is possible to transform a very large document corpus into a map that is visually engaging and conceptually stimulating to subject experts from both inside and outside of the particular knowledge domain. The challenges of dealing with a truly large corpus come to the fore and require embracing parallelization and use of supercomputing resources to solve otherwise intractable computational tasks. Among the envisaged future efforts are the creation of a highly interactive interface and the elaboration of the notion of this map of medicine acting as a base map, onto which other knowledge artifacts could be overlaid. PMID:23554924

Domain Selectivity in the Parahippocampal Gyrus Is Predicted by the Same Structural Connectivity Patterns in Blind and Sighted Individuals.

PubMed

Wang, Xiaoying; He, Chenxi; Peelen, Marius V; Zhong, Suyu; Gong, Gaolang; Caramazza, Alfonso; Bi, Yanchao

2017-05-03

Human ventral occipital temporal cortex contains clusters of neurons that show domain-preferring responses during visual perception. Recent studies have reported that some of these clusters show surprisingly similar domain selectivity in congenitally blind participants performing nonvisual tasks. An important open question is whether these functional similarities are driven by similar innate connections in blind and sighted groups. Here we addressed this question focusing on the parahippocampal gyrus (PHG), a region that is selective for large objects and scenes. Based on the assumption that patterns of long-range connectivity shape local computation, we examined whether domain selectivity in PHG is driven by similar structural connectivity patterns in the two populations. Multiple regression models were built to predict the selectivity of PHG voxels for large human-made objects from white matter (WM) connectivity patterns in both groups. These models were then tested using independent data from participants with similar visual experience (two sighted groups) and using data from participants with different visual experience (blind and sighted groups). Strikingly, the WM-based predictions between blind and sighted groups were as successful as predictions between two independent sighted groups. That is, the functional selectivity for large objects of a PHG voxel in a blind participant could be accurately predicted by its WM pattern using the connection-to-function model built from the sighted group data, and vice versa. Regions that significantly predicted PHG selectivity were located in temporal and frontal cortices in both sighted and blind populations. These results show that the large-scale network driving domain selectivity in PHG is independent of vision. SIGNIFICANCE STATEMENT Recent studies have reported intriguingly similar domain selectivity in sighted and congenitally blind individuals in regions within the ventral visual cortex. To examine whether these similarities originate from similar innate connectional roots, we investigated whether the domain selectivity in one population could be predicted by the structural connectivity pattern of the other. We found that the selectivity for large objects of a PHG voxel in a blind participant could be predicted by its structural connectivity pattern using the connection-to-function model built from the sighted group data, and vice versa. These results reveal that the structural connectivity underlying domain selectivity in the PHG is independent of visual experience, providing evidence for nonvisual representations in this region. Copyright © 2017 the authors 0270-6474/17/374706-12$15.00/0.

Towards human-computer synergetic analysis of large-scale biological data.

PubMed

Singh, Rahul; Yang, Hui; Dalziel, Ben; Asarnow, Daniel; Murad, William; Foote, David; Gormley, Matthew; Stillman, Jonathan; Fisher, Susan

2013-01-01

Advances in technology have led to the generation of massive amounts of complex and multifarious biological data in areas ranging from genomics to structural biology. The volume and complexity of such data leads to significant challenges in terms of its analysis, especially when one seeks to generate hypotheses or explore the underlying biological processes. At the state-of-the-art, the application of automated algorithms followed by perusal and analysis of the results by an expert continues to be the predominant paradigm for analyzing biological data. This paradigm works well in many problem domains. However, it also is limiting, since domain experts are forced to apply their instincts and expertise such as contextual reasoning, hypothesis formulation, and exploratory analysis after the algorithm has produced its results. In many areas where the organization and interaction of the biological processes is poorly understood and exploratory analysis is crucial, what is needed is to integrate domain expertise during the data analysis process and use it to drive the analysis itself. In context of the aforementioned background, the results presented in this paper describe advancements along two methodological directions. First, given the context of biological data, we utilize and extend a design approach called experiential computing from multimedia information system design. This paradigm combines information visualization and human-computer interaction with algorithms for exploratory analysis of large-scale and complex data. In the proposed approach, emphasis is laid on: (1) allowing users to directly visualize, interact, experience, and explore the data through interoperable visualization-based and algorithmic components, (2) supporting unified query and presentation spaces to facilitate experimentation and exploration, (3) providing external contextual information by assimilating relevant supplementary data, and (4) encouraging user-directed information visualization, data exploration, and hypotheses formulation. Second, to illustrate the proposed design paradigm and measure its efficacy, we describe two prototype web applications. The first, called XMAS (Experiential Microarray Analysis System) is designed for analysis of time-series transcriptional data. The second system, called PSPACE (Protein Space Explorer) is designed for holistic analysis of structural and structure-function relationships using interactive low-dimensional maps of the protein structure space. Both these systems promote and facilitate human-computer synergy, where cognitive elements such as domain knowledge, contextual reasoning, and purpose-driven exploration, are integrated with a host of powerful algorithmic operations that support large-scale data analysis, multifaceted data visualization, and multi-source information integration. The proposed design philosophy, combines visualization, algorithmic components and cognitive expertise into a seamless processing-analysis-exploration framework that facilitates sense-making, exploration, and discovery. Using XMAS, we present case studies that analyze transcriptional data from two highly complex domains: gene expression in the placenta during human pregnancy and reaction of marine organisms to heat stress. With PSPACE, we demonstrate how complex structure-function relationships can be explored. These results demonstrate the novelty, advantages, and distinctions of the proposed paradigm. Furthermore, the results also highlight how domain insights can be combined with algorithms to discover meaningful knowledge and formulate evidence-based hypotheses during the data analysis process. Finally, user studies against comparable systems indicate that both XMAS and PSPACE deliver results with better interpretability while placing lower cognitive loads on the users. XMAS is available at: http://tintin.sfsu.edu:8080/xmas. PSPACE is available at: http://pspace.info/.

Towards human-computer synergetic analysis of large-scale biological data

PubMed Central

2013-01-01

Background Advances in technology have led to the generation of massive amounts of complex and multifarious biological data in areas ranging from genomics to structural biology. The volume and complexity of such data leads to significant challenges in terms of its analysis, especially when one seeks to generate hypotheses or explore the underlying biological processes. At the state-of-the-art, the application of automated algorithms followed by perusal and analysis of the results by an expert continues to be the predominant paradigm for analyzing biological data. This paradigm works well in many problem domains. However, it also is limiting, since domain experts are forced to apply their instincts and expertise such as contextual reasoning, hypothesis formulation, and exploratory analysis after the algorithm has produced its results. In many areas where the organization and interaction of the biological processes is poorly understood and exploratory analysis is crucial, what is needed is to integrate domain expertise during the data analysis process and use it to drive the analysis itself. Results In context of the aforementioned background, the results presented in this paper describe advancements along two methodological directions. First, given the context of biological data, we utilize and extend a design approach called experiential computing from multimedia information system design. This paradigm combines information visualization and human-computer interaction with algorithms for exploratory analysis of large-scale and complex data. In the proposed approach, emphasis is laid on: (1) allowing users to directly visualize, interact, experience, and explore the data through interoperable visualization-based and algorithmic components, (2) supporting unified query and presentation spaces to facilitate experimentation and exploration, (3) providing external contextual information by assimilating relevant supplementary data, and (4) encouraging user-directed information visualization, data exploration, and hypotheses formulation. Second, to illustrate the proposed design paradigm and measure its efficacy, we describe two prototype web applications. The first, called XMAS (Experiential Microarray Analysis System) is designed for analysis of time-series transcriptional data. The second system, called PSPACE (Protein Space Explorer) is designed for holistic analysis of structural and structure-function relationships using interactive low-dimensional maps of the protein structure space. Both these systems promote and facilitate human-computer synergy, where cognitive elements such as domain knowledge, contextual reasoning, and purpose-driven exploration, are integrated with a host of powerful algorithmic operations that support large-scale data analysis, multifaceted data visualization, and multi-source information integration. Conclusions The proposed design philosophy, combines visualization, algorithmic components and cognitive expertise into a seamless processing-analysis-exploration framework that facilitates sense-making, exploration, and discovery. Using XMAS, we present case studies that analyze transcriptional data from two highly complex domains: gene expression in the placenta during human pregnancy and reaction of marine organisms to heat stress. With PSPACE, we demonstrate how complex structure-function relationships can be explored. These results demonstrate the novelty, advantages, and distinctions of the proposed paradigm. Furthermore, the results also highlight how domain insights can be combined with algorithms to discover meaningful knowledge and formulate evidence-based hypotheses during the data analysis process. Finally, user studies against comparable systems indicate that both XMAS and PSPACE deliver results with better interpretability while placing lower cognitive loads on the users. XMAS is available at: http://tintin.sfsu.edu:8080/xmas. PSPACE is available at: http://pspace.info/. PMID:24267485

Architecture for an advanced biomedical collaboration domain for the European paediatric cancer research community (ABCD-4-E).

PubMed

Nitzlnader, Michael; Falgenhauer, Markus; Gossy, Christian; Schreier, Günter

2015-01-01

Today, progress in biomedical research often depends on large, interdisciplinary research projects and tailored information and communication technology (ICT) support. In the context of the European Network for Cancer Research in Children and Adolescents (ENCCA) project the exchange of data between data source (Source Domain) and data consumer (Consumer Domain) systems in a distributed computing environment needs to be facilitated. This work presents the requirements and the corresponding solution architecture of the Advanced Biomedical Collaboration Domain for Europe (ABCD-4-E). The proposed concept utilises public as well as private cloud systems, the Integrating the Healthcare Enterprise (IHE) framework and web-based applications to provide the core capabilities in accordance with privacy and security needs. The utility of crucial parts of the concept was evaluated by prototypic implementation. A discussion of the design indicates that the requirements of ENCCA are fully met. A whole system demonstration is currently being prepared to verify that ABCD-4-E has the potential to evolve into a domain-bridging collaboration platform in the future.

An analysis of scatter decomposition

NASA Technical Reports Server (NTRS)

Nicol, David M.; Saltz, Joel H.

1990-01-01

A formal analysis of a powerful mapping technique known as scatter decomposition is presented. Scatter decomposition divides an irregular computational domain into a large number of equal sized pieces, and distributes them modularly among processors. A probabilistic model of workload in one dimension is used to formally explain why, and when scatter decomposition works. The first result is that if correlation in workload is a convex function of distance, then scattering a more finely decomposed domain yields a lower average processor workload variance. The second result shows that if the workload process is stationary Gaussian and the correlation function decreases linearly in distance until becoming zero and then remains zero, scattering a more finely decomposed domain yields a lower expected maximum processor workload. Finally it is shown that if the correlation function decreases linearly across the entire domain, then among all mappings that assign an equal number of domain pieces to each processor, scatter decomposition minimizes the average processor workload variance. The dependence of these results on the assumption of decreasing correlation is illustrated with situations where a coarser granularity actually achieves better load balance.

Crystal structures of ryanodine receptor SPRY1 and tandem-repeat domains reveal a critical FKBP12 binding determinant

NASA Astrophysics Data System (ADS)

Yuchi, Zhiguang; Yuen, Siobhan M. Wong King; Lau, Kelvin; Underhill, Ainsley Q.; Cornea, Razvan L.; Fessenden, James D.; van Petegem, Filip

2015-08-01

Ryanodine receptors (RyRs) form calcium release channels located in the membranes of the sarcoplasmic and endoplasmic reticulum. RyRs play a major role in excitation-contraction coupling and other Ca2+-dependent signalling events, and consist of several globular domains that together form a large assembly. Here we describe the crystal structures of the SPRY1 and tandem-repeat domains at 1.2-1.5 Å resolution, which reveal several structural elements not detected in recent cryo-EM reconstructions of RyRs. The cryo-EM studies disagree on the position of SPRY domains, which had been proposed based on homology modelling. Computational docking of the crystal structures, combined with FRET studies, show that the SPRY1 domain is located next to FK506-binding protein (FKBP). Molecular dynamics flexible fitting and mutagenesis experiments suggest a hydrophobic cluster within SPRY1 that is crucial for FKBP binding. A RyR1 disease mutation, N760D, appears to directly impact FKBP binding through interfering with SPRY1 folding.

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

NASA Astrophysics Data System (ADS)

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-05-01

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructs high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss-Lobatto-Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

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

Gao, Kai; Fu, Shubin; Chung, Eric T.

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructsmore » high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss–Lobatto–Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.« less

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

DOE PAGES

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-02-04

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructsmore » high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss–Lobatto–Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.« less

Multigrid treatment of implicit continuum diffusion

NASA Astrophysics Data System (ADS)

Francisquez, Manaure; Zhu, Ben; Rogers, Barrett

2017-10-01

Implicit treatment of diffusive terms of various differential orders common in continuum mechanics modeling, such as computational fluid dynamics, is investigated with spectral and multigrid algorithms in non-periodic 2D domains. In doubly periodic time dependent problems these terms can be efficiently and implicitly handled by spectral methods, but in non-periodic systems solved with distributed memory parallel computing and 2D domain decomposition, this efficiency is lost for large numbers of processors. We built and present here a multigrid algorithm for these types of problems which outperforms a spectral solution that employs the highly optimized FFTW library. This multigrid algorithm is not only suitable for high performance computing but may also be able to efficiently treat implicit diffusion of arbitrary order by introducing auxiliary equations of lower order. We test these solvers for fourth and sixth order diffusion with idealized harmonic test functions as well as a turbulent 2D magnetohydrodynamic simulation. It is also shown that an anisotropic operator without cross-terms can improve model accuracy and speed, and we examine the impact that the various diffusion operators have on the energy, the enstrophy, and the qualitative aspect of a simulation. This work was supported by DOE-SC-0010508. This research used resources of the National Energy Research Scientific Computing Center (NERSC).

Delivering The Benefits of Chemical-Biological Integration in ...

EPA Pesticide Factsheets

Abstract: Researchers at the EPA’s National Center for Computational Toxicology integrate advances in biology, chemistry, and computer science to examine the toxicity of chemicals and help prioritize chemicals for further research based on potential human health risks. The intention of this research program is to quickly evaluate thousands of chemicals for potential risk but with much reduced cost relative to historical approaches. This work involves computational and data driven approaches including high-throughput screening, modeling, text-mining and the integration of chemistry, exposure and biological data. We have developed a number of databases and applications that are delivering on the vision of developing a deeper understanding of chemicals and their effects on exposure and biological processes that are supporting a large community of scientists in their research efforts. This presentation will provide an overview of our work to bring together diverse large scale data from the chemical and biological domains, our approaches to integrate and disseminate these data, and the delivery of models supporting computational toxicology. This abstract does not reflect U.S. EPA policy. Presentation at ACS TOXI session on Computational Chemistry and Toxicology in Chemical Discovery and Assessement (QSARs).

Initial Computations of Vertical Displacement Events with NIMROD

NASA Astrophysics Data System (ADS)

Bunkers, Kyle; Sovinec, C. R.

2014-10-01

Disruptions associated with vertical displacement events (VDEs) have potential for causing considerable physical damage to ITER and other tokamak experiments. We report on initial computations of generic axisymmetric VDEs using the NIMROD code [Sovinec et al., JCP 195, 355 (2004)]. An implicit thin-wall computation has been implemented to couple separate internal and external regions without numerical stability limitations. A simple rectangular cross-section domain generated with the NIMEQ code [Howell and Sovinec, CPC (2014)] modified to use a symmetry condition at the midplane is used to test linear and nonlinear axisymmetric VDE computation. As current in simulated external coils for large- R / a cases is varied, there is a clear n = 0 stability threshold which lies below the decay-index criterion for the current-loop model of a tokamak to model VDEs [Mukhovatov and Shafranov, Nucl. Fusion 11, 605 (1971)]; a scan of wall distance indicates the offset is due to the influence of the conducting wall. Results with a vacuum region surrounding a resistive wall will also be presented. Initial nonlinear computations show large vertical displacement of an intact simulated tokamak. This effort is supported by U.S. Department of Energy Grant DE-FG02-06ER54850.

Exact extreme-value statistics at mixed-order transitions.

PubMed

Bar, Amir; Majumdar, Satya N; Schehr, Grégory; Mukamel, David

2016-05-01

We study extreme-value statistics for spatially extended models exhibiting mixed-order phase transitions (MOT). These are phase transitions that exhibit features common to both first-order (discontinuity of the order parameter) and second-order (diverging correlation length) transitions. We consider here the truncated inverse distance squared Ising model, which is a prototypical model exhibiting MOT, and study analytically the extreme-value statistics of the domain lengths The lengths of the domains are identically distributed random variables except for the global constraint that their sum equals the total system size L. In addition, the number of such domains is also a fluctuating variable, and not fixed. In the paramagnetic phase, we show that the distribution of the largest domain length l_{max} converges, in the large L limit, to a Gumbel distribution. However, at the critical point (for a certain range of parameters) and in the ferromagnetic phase, we show that the fluctuations of l_{max} are governed by novel distributions, which we compute exactly. Our main analytical results are verified by numerical simulations.

Lagrangian statistics and flow topology in forced two-dimensional turbulence.

PubMed

Kadoch, B; Del-Castillo-Negrete, D; Bos, W J T; Schneider, K

2011-03-01

A study of the relationship between Lagrangian statistics and flow topology in fluid turbulence is presented. The topology is characterized using the Weiss criterion, which provides a conceptually simple tool to partition the flow into topologically different regions: elliptic (vortex dominated), hyperbolic (deformation dominated), and intermediate (turbulent background). The flow corresponds to forced two-dimensional Navier-Stokes turbulence in doubly periodic and circular bounded domains, the latter with no-slip boundary conditions. In the double periodic domain, the probability density function (pdf) of the Weiss field exhibits a negative skewness consistent with the fact that in periodic domains the flow is dominated by coherent vortex structures. On the other hand, in the circular domain, the elliptic and hyperbolic regions seem to be statistically similar. We follow a Lagrangian approach and obtain the statistics by tracking large ensembles of passively advected tracers. The pdfs of residence time in the topologically different regions are computed introducing the Lagrangian Weiss field, i.e., the Weiss field computed along the particles' trajectories. In elliptic and hyperbolic regions, the pdfs of the residence time have self-similar algebraic decaying tails. In contrast, in the intermediate regions the pdf has exponential decaying tails. The conditional pdfs (with respect to the flow topology) of the Lagrangian velocity exhibit Gaussian-like behavior in the periodic and in the bounded domains. In contrast to the freely decaying turbulence case, the conditional pdfs of the Lagrangian acceleration in forced turbulence show a comparable level of intermittency in both the periodic and the bounded domains. The conditional pdfs of the Lagrangian curvature are characterized, in all cases, by self-similar power-law behavior with a decay exponent of order -2.

Prediction of pharmacologically induced baroreflex sensitivity from local time and frequency domain indices of R-R interval and systolic blood pressure signals obtained during deep breathing.

PubMed

Arica, Sami; Firat Ince, N; Bozkurt, Abdi; Tewfik, Ahmed H; Birand, Ahmet

2011-07-01

Pharmacological measurement of baroreflex sensitivity (BRS) is widely accepted and used in clinical practice. Following the introduction of pharmacologically induced BRS (p-BRS), alternative assessment methods eliminating the use of drugs were in the center of interest of the cardiovascular research community. In this study we investigated whether p-BRS using phenylephrine injection can be predicted from non-pharmacological time and frequency domain indices computed from electrocardiogram (ECG) and blood pressure (BP) data acquired during deep breathing. In this scheme, ECG and BP data were recorded from 16 subjects in a two-phase experiment. In the first phase the subjects performed irregular deep breaths and in the second phase the subjects received phenylephrine injection. From the first phase of the experiment, a large pool of predictors describing the local characteristic of beat-to-beat interval tachogram (RR) and systolic blood pressure (SBP) were extracted in time and frequency domains. A subset of these indices was selected using twelve subjects with an exhaustive search fused with a leave one subject out cross validation procedure. The selected indices were used to predict the p-BRS on the remaining four test subjects. A multivariate regression was used in all prediction steps. The algorithm achieved best prediction accuracy with only two features extracted from the deep breathing data, one from the frequency and the other from the time domain. The normalized L2-norm error was computed as 22.9% and the correlation coefficient was 0.97 (p=0.03). These results suggest that the p-BRS can be estimated from non-pharmacological indices computed from ECG and invasive BP data related to deep breathing. Copyright © 2011 Elsevier Ltd. All rights reserved.

Hybrid approaches for multiple-species stochastic reaction-diffusion models

NASA Astrophysics Data System (ADS)

Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K.; Byrne, Helen

2015-10-01

Reaction-diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction-diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model.

Hybrid approaches for multiple-species stochastic reaction-diffusion models.

PubMed

Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K; Byrne, Helen

2015-10-15

Reaction-diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction-diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model.

Hybrid approaches for multiple-species stochastic reaction–diffusion models

PubMed Central

Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K.; Byrne, Helen

2015-01-01

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. PMID:26478601

Hall-Effect Thruster Simulations with 2-D Electron Transport and Hydrodynamic Ions

NASA Technical Reports Server (NTRS)

Mikellides, Ioannis G.; Katz, Ira; Hofer, Richard H.; Goebel, Dan M.

2009-01-01

A computational approach that has been used extensively in the last two decades for Hall thruster simulations is to solve a diffusion equation and energy conservation law for the electrons in a direction that is perpendicular to the magnetic field, and use discrete-particle methods for the heavy species. This "hybrid" approach has allowed for the capture of bulk plasma phenomena inside these thrusters within reasonable computational times. Regions of the thruster with complex magnetic field arrangements (such as those near eroded walls and magnets) and/or reduced Hall parameter (such as those near the anode and the cathode plume) challenge the validity of the quasi-one-dimensional assumption for the electrons. This paper reports on the development of a computer code that solves numerically the 2-D axisymmetric vector form of Ohm's law, with no assumptions regarding the rate of electron transport in the parallel and perpendicular directions. The numerical challenges related to the large disparity of the transport coefficients in the two directions are met by solving the equations in a computational mesh that is aligned with the magnetic field. The fully-2D approach allows for a large physical domain that extends more than five times the thruster channel length in the axial direction, and encompasses the cathode boundary. Ions are treated as an isothermal, cold (relative to the electrons) fluid, accounting for charge-exchange and multiple-ionization collisions in the momentum equations. A first series of simulations of two Hall thrusters, namely the BPT-4000 and a 6-kW laboratory thruster, quantifies the significance of ion diffusion in the anode region and the importance of the extended physical domain on studies related to the impact of the transport coefficients on the electron flow field.

Survey of MapReduce frame operation in bioinformatics.

PubMed

Zou, Quan; Li, Xu-Bin; Jiang, Wen-Rui; Lin, Zi-Yu; Li, Gui-Lin; Chen, Ke

2014-07-01

Bioinformatics is challenged by the fact that traditional analysis tools have difficulty in processing large-scale data from high-throughput sequencing. The open source Apache Hadoop project, which adopts the MapReduce framework and a distributed file system, has recently given bioinformatics researchers an opportunity to achieve scalable, efficient and reliable computing performance on Linux clusters and on cloud computing services. In this article, we present MapReduce frame-based applications that can be employed in the next-generation sequencing and other biological domains. In addition, we discuss the challenges faced by this field as well as the future works on parallel computing in bioinformatics. © The Author 2013. Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Frequency Domain Computer Programs for Prediction and Analysis of Rail Vehicle Dynamics : Volume 2. Appendixes

DOT National Transportation Integrated Search

1975-12-01

Frequency domain computer programs developed or acquired by TSC for the analysis of rail vehicle dynamics are described in two volumes. Volume 2 contains program listings including subroutines for the four TSC frequency domain programs described in V...

Cross-domain question classification in community question answering via kernel mapping

NASA Astrophysics Data System (ADS)

Su, Lei; Hu, Zuoliang; Yang, Bin; Li, Yiyang; Chen, Jun

2015-10-01

An increasingly popular method for retrieving information is via the community question answering (CQA) systems such as Yahoo! Answers and Baidu Knows. In CQA, question classification plays an important role to find the answers. However, the labeled training examples for statistical question classifier are fairly expensive to obtain, as they require the experienced human efforts. Meanwhile, unlabeled data are readily available. This paper employs the method of domain adaptation via kernel mapping to solve this problem. In detail, the kernel approach is utilized to map the target-domain data and the source-domain data into a common space, where the question classifiers are trained under the closer conditional probabilities. The kernel mapping function is constructed by domain knowledge. Therefore, domain knowledge could be transferred from the labeled examples in the source domain to the unlabeled ones in the targeted domain. The statistical training model can be improved by using a large number of unlabeled data. Meanwhile, the Hadoop Platform is used to construct the mapping mechanism to reduce the time complexity. Map/Reduce enable kernel mapping for domain adaptation in parallel in the Hadoop Platform. Experimental results show that the accuracy of question classification could be improved by the method of kernel mapping. Furthermore, the parallel method in the Hadoop Platform could effective schedule the computing resources to reduce the running time.

Domain wall suppression in trapped mixtures of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Pepe, Francesco V.; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2012-08-01

The ground-state energy of a binary mixture of Bose-Einstein condensates can be estimated for large atomic samples by making use of suitably regularized Thomas-Fermi density profiles. By exploiting a variational method on the trial densities the energy can be computed by explicitly taking into account the normalization condition. This yields analytical results and provides the basis for further improvement of the approximation. As a case study, we consider a binary mixture of 87Rb atoms in two different hyperfine states in a double-well potential and discuss the energy crossing between density profiles with different numbers of domain walls, as the number of particles and the interspecies interaction vary.

Construction of an advanced software tool for planetary atmospheric modeling

NASA Technical Reports Server (NTRS)

Friedland, Peter; Keller, Richard M.; Mckay, Christopher P.; Sims, Michael H.; Thompson, David E.

1993-01-01

Scientific model-building can be a time intensive and painstaking process, often involving the development of large complex computer programs. Despite the effort involved, scientific models cannot be distributed easily and shared with other scientists. In general, implemented scientific models are complicated, idiosyncratic, and difficult for anyone but the original scientist/programmer to understand. We propose to construct a scientific modeling software tool that serves as an aid to the scientist in developing, using and sharing models. The proposed tool will include an interactive intelligent graphical interface and a high-level domain-specific modeling language. As a testbed for this research, we propose to develop a software prototype in the domain of planetary atmospheric modeling.

Supercomputer simulations of structure formation in the Universe

NASA Astrophysics Data System (ADS)

Ishiyama, Tomoaki

2017-06-01

We describe the implementation and performance results of our massively parallel MPI†/OpenMP‡ hybrid TreePM code for large-scale cosmological N-body simulations. For domain decomposition, a recursive multi-section algorithm is used and the size of domains are automatically set so that the total calculation time is the same for all processes. We developed a highly-tuned gravity kernel for short-range forces, and a novel communication algorithm for long-range forces. For two trillion particles benchmark simulation, the average performance on the fullsystem of K computer (82,944 nodes, the total number of core is 663,552) is 5.8 Pflops, which corresponds to 55% of the peak speed.

Construction of an advanced software tool for planetary atmospheric modeling

NASA Technical Reports Server (NTRS)

Friedland, Peter; Keller, Richard M.; Mckay, Christopher P.; Sims, Michael H.; Thompson, David E.

1992-01-01

Scientific model-building can be a time intensive and painstaking process, often involving the development of large complex computer programs. Despite the effort involved, scientific models cannot be distributed easily and shared with other scientists. In general, implemented scientific models are complicated, idiosyncratic, and difficult for anyone but the original scientist/programmer to understand. We propose to construct a scientific modeling software tool that serves as an aid to the scientist in developing, using and sharing models. The proposed tool will include an interactive intelligent graphical interface and a high-level domain-specific modeling language. As a test bed for this research, we propose to develop a software prototype in the domain of planetary atmospheric modeling.

Comparison and Computational Performance of Tsunami-HySEA and MOST Models for the LANTEX 2013 scenario

NASA Astrophysics Data System (ADS)

González-Vida, Jose M.; Macías, Jorge; Mercado, Aurelio; Ortega, Sergio; Castro, Manuel J.

2017-04-01

Tsunami-HySEA model is used to simulate the Caribbean LANTEX 2013 scenario (LANTEX is the acronym for Large AtlaNtic Tsunami EXercise, which is carried out annually). The numerical simulation of the propagation and inundation phases, is performed with both models but using different mesh resolutions and nested meshes. Some comparisons with the MOST tsunami model available at the University of Puerto Rico (UPR) are made. Both models compare well for propagating tsunami waves in open sea, producing very similar results. In near-shore shallow waters, Tsunami-HySEA should be compared with the inundation version of MOST, since the propagation version of MOST is limited to deeper waters. Regarding the inundation phase, a 1 arc-sec (approximately 30 m) resolution mesh covering all of Puerto Rico, is used, and a three-level nested meshes technique implemented. In the inundation phase, larger differences between model results are observed. Nevertheless, the most striking difference resides in computational time; Tsunami-HySEA is coded using the advantages of GPU architecture, and can produce a 4 h simulation in a 60 arcsec resolution grid for the whole Caribbean Sea in less than 4 min with a single general-purpose GPU and as fast as 11 s with 32 general-purpose GPUs. In the inundation stage with nested meshes, approximately 8 hours of wall clock time is needed for a 2-h simulation in a single GPU (versus more than 2 days for the MOST inundation, running three different parts of the island—West, Center, East—at the same time due to memory limitations in MOST). When domain decomposition techniques are finally implemented by breaking up the computational domain into sub-domains and assigning a GPU to each sub-domain (multi-GPU Tsunami-HySEA version), we show that the wall clock time significantly decreases, allowing high-resolution inundation modelling in very short computational times, reducing, for example, if eight GPUs are used, the wall clock time to around 1 hour. Besides, these computational times are obtained using general-purpose GPU hardware.

Diffusion and Large-Scale Adoption of Computer-Supported Training Simulations in the Military Domain

DTIC Science & Technology

2013-09-01

NAVAL POSTGRADUATE SCHOOL MONTEREY, CALIFORNIA THESIS This thesis was performed at the MOVES Institute Approved for public...Suite 1204, Arlington, VA 22202–4302, and to the Office of Management and Budget, Paperwork Reduction Project (0704–0188) Washington DC 20503. 1...7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Naval Postgraduate School Monterey, CA 93943–5000 8. PERFORMING ORGANIZATION REPORT NUMBER

Image Understanding Research

DTIC Science & Technology

1981-09-30

to perform a variety of local arithmetic operations. Our initial task will be to use it for computing 5X5 convolutions common to many low level...report presents the results of applying our relaxation based scene matching systein I1] to a new domain - automatic matching of pairs of images. The task...objects (corners of buildings) within the large image. But we did demonstrate the ability of our system to automatically segment, describe, and match

A new vertical grid nesting capability in the Weather Research and Forecasting (WRF) Model

DOE PAGES

Daniels, Megan H.; Lundquist, Katherine A.; Mirocha, Jeffrey D.; ...

2016-09-16

Mesoscale atmospheric models are increasingly used for high-resolution (<3 km) simulations to better resolve smaller-scale flow details. Increased resolution is achieved using mesh refinement via grid nesting, a procedure where multiple computational domains are integrated either concurrently or in series. A constraint in the concurrent nesting framework offered by the Weather Research and Forecasting (WRF) Model is that mesh refinement is restricted to the horizontal dimensions. This limitation prevents control of the grid aspect ratio, leading to numerical errors due to poor grid quality and preventing grid optimization. Here, a procedure permitting vertical nesting for one-way concurrent simulation is developedmore » and validated through idealized cases. The benefits of vertical nesting are demonstrated using both mesoscale and large-eddy simulations (LES). Mesoscale simulations of the Terrain-Induced Rotor Experiment (T-REX) show that vertical grid nesting can alleviate numerical errors due to large aspect ratios on coarse grids, while allowing for higher vertical resolution on fine grids. Furthermore, the coarsening of the parent domain does not result in a significant loss of accuracy on the nested domain. LES of neutral boundary layer flow shows that, by permitting optimal grid aspect ratios on both parent and nested domains, use of vertical nesting yields improved agreement with the theoretical logarithmic velocity profile on both domains. Lastly, vertical grid nesting in WRF opens the path forward for multiscale simulations, allowing more accurate simulations spanning a wider range of scales than previously possible.« less

A new vertical grid nesting capability in the Weather Research and Forecasting (WRF) Model

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

Daniels, Megan H.; Lundquist, Katherine A.; Mirocha, Jeffrey D.

Mesoscale atmospheric models are increasingly used for high-resolution (<3 km) simulations to better resolve smaller-scale flow details. Increased resolution is achieved using mesh refinement via grid nesting, a procedure where multiple computational domains are integrated either concurrently or in series. A constraint in the concurrent nesting framework offered by the Weather Research and Forecasting (WRF) Model is that mesh refinement is restricted to the horizontal dimensions. This limitation prevents control of the grid aspect ratio, leading to numerical errors due to poor grid quality and preventing grid optimization. Here, a procedure permitting vertical nesting for one-way concurrent simulation is developedmore » and validated through idealized cases. The benefits of vertical nesting are demonstrated using both mesoscale and large-eddy simulations (LES). Mesoscale simulations of the Terrain-Induced Rotor Experiment (T-REX) show that vertical grid nesting can alleviate numerical errors due to large aspect ratios on coarse grids, while allowing for higher vertical resolution on fine grids. Furthermore, the coarsening of the parent domain does not result in a significant loss of accuracy on the nested domain. LES of neutral boundary layer flow shows that, by permitting optimal grid aspect ratios on both parent and nested domains, use of vertical nesting yields improved agreement with the theoretical logarithmic velocity profile on both domains. Lastly, vertical grid nesting in WRF opens the path forward for multiscale simulations, allowing more accurate simulations spanning a wider range of scales than previously possible.« less

Using genome-wide measurements for computational prediction of SH2–peptide interactions

PubMed Central

Wunderlich, Zeba; Mirny, Leonid A.

2009-01-01

Peptide-recognition modules (PRMs) are used throughout biology to mediate protein–protein interactions, and many PRMs are members of large protein domain families. Recent genome-wide measurements describe networks of peptide–PRM interactions. In these networks, very similar PRMs recognize distinct sets of peptides, raising the question of how peptide-recognition specificity is achieved using similar protein domains. The analysis of individual protein complex structures often gives answers that are not easily applicable to other members of the same PRM family. Bioinformatics-based approaches, one the other hand, may be difficult to interpret physically. Here we integrate structural information with a large, quantitative data set of SH2 domain–peptide interactions to study the physical origin of domain–peptide specificity. We develop an energy model, inspired by protein folding, based on interactions between the amino-acid positions in the domain and peptide. We use this model to successfully predict which SH2 domains and peptides interact and uncover the positions in each that are important for specificity. The energy model is general enough that it can be applied to other members of the SH2 family or to new peptides, and the cross-validation results suggest that these energy calculations will be useful for predicting binding interactions. It can also be adapted to study other PRM families, predict optimal peptides for a given SH2 domain, or study other biological interactions, e.g. protein–DNA interactions. PMID:19502496

Numerical study of large-eddy breakup and its effect on the drag characteristics of boundary layers

NASA Technical Reports Server (NTRS)

Kinney, R. B.; Taslim, M. E.; Hung, S. C.

1985-01-01

The break-up of a field of eddies by a flat-plate obstacle embedded in a boundary layer is studied using numerical solutions to the two-dimensional Navier-Stokes equations. The flow is taken to be incompressible and unsteady. The flow field is initiated from rest. A train of eddies of predetermined size and strength are swept into the computational domain upstream of the plate. The undisturbed velocity profile is given by the Blasius solution. The disturbance vorticity generated at the plate and wall, plus that introduced with the eddies, mix with the background vorticity and is transported throughout the entire flow. All quantities are scaled by the plate length, the unidsturbed free-stream velocity, and the fluid kinematic viscosity. The Reynolds number is 1000, the Blasius boundary layer thickness is 2.0, and the plate is positioned a distance of 1.0 above the wall. The computational domain is four units high and sixteen units long.

Phase retrieval in annulus sector domain by non-iterative methods

NASA Astrophysics Data System (ADS)

Wang, Xiao; Mao, Heng; Zhao, Da-zun

2008-03-01

Phase retrieval could be achieved by solving the intensity transport equation (ITE) under the paraxial approximation. For the case of uniform illumination, Neumann boundary condition is involved and it makes the solving process more complicated. The primary mirror is usually designed segmented in the telescope with large aperture, and the shape of a segmented piece is often like an annulus sector. Accordingly, It is necessary to analyze the phase retrieval in the annulus sector domain. Two non-iterative methods are considered for recovering the phase. The matrix method is based on the decomposition of the solution into a series of orthogonalized polynomials, while the frequency filtering method depends on the inverse computation process of ITE. By the simulation, it is found that both methods can eliminate the effect of Neumann boundary condition, save a lot of computation time and recover the distorted phase well. The wavefront error (WFE) RMS can be less than 0.05 wavelength, even when some noise is added.

Climate Analytics as a Service

NASA Technical Reports Server (NTRS)

Schnase, John L.; Duffy, Daniel Q.; McInerney, Mark A.; Webster, W. Phillip; Lee, Tsengdar J.

2014-01-01

Climate science is a big data domain that is experiencing unprecedented growth. In our efforts to address the big data challenges of climate science, we are moving toward a notion of Climate Analytics-as-a-Service (CAaaS). CAaaS combines high-performance computing and data-proximal analytics with scalable data management, cloud computing virtualization, the notion of adaptive analytics, and a domain-harmonized API to improve the accessibility and usability of large collections of climate data. MERRA Analytic Services (MERRA/AS) provides an example of CAaaS. MERRA/AS enables MapReduce analytics over NASA's Modern-Era Retrospective Analysis for Research and Applications (MERRA) data collection. The MERRA reanalysis integrates observational data with numerical models to produce a global temporally and spatially consistent synthesis of key climate variables. The effectiveness of MERRA/AS has been demonstrated in several applications. In our experience, CAaaS is providing the agility required to meet our customers' increasing and changing data management and data analysis needs.

3-D modeling of ductile tearing using finite elements: Computational aspects and techniques

NASA Astrophysics Data System (ADS)

Gullerud, Arne Stewart

This research focuses on the development and application of computational tools to perform large-scale, 3-D modeling of ductile tearing in engineering components under quasi-static to mild loading rates. Two standard models for ductile tearing---the computational cell methodology and crack growth controlled by the crack tip opening angle (CTOA)---are described and their 3-D implementations are explored. For the computational cell methodology, quantification of the effects of several numerical issues---computational load step size, procedures for force release after cell deletion, and the porosity for cell deletion---enables construction of computational algorithms to remove the dependence of predicted crack growth on these issues. This work also describes two extensions of the CTOA approach into 3-D: a general 3-D method and a constant front technique. Analyses compare the characteristics of the extensions, and a validation study explores the ability of the constant front extension to predict crack growth in thin aluminum test specimens over a range of specimen geometries, absolutes sizes, and levels of out-of-plane constraint. To provide a computational framework suitable for the solution of these problems, this work also describes the parallel implementation of a nonlinear, implicit finite element code. The implementation employs an explicit message-passing approach using the MPI standard to maintain portability, a domain decomposition of element data to provide parallel execution, and a master-worker organization of the computational processes to enhance future extensibility. A linear preconditioned conjugate gradient (LPCG) solver serves as the core of the solution process. The parallel LPCG solver utilizes an element-by-element (EBE) structure of the computations to permit a dual-level decomposition of the element data: domain decomposition of the mesh provides efficient coarse-grain parallel execution, while decomposition of the domains into blocks of similar elements (same type, constitutive model, etc.) provides fine-grain parallel computation on each processor. A major focus of the LPCG solver is a new implementation of the Hughes-Winget element-by-element (HW) preconditioner. The implementation employs a weighted dependency graph combined with a new coloring algorithm to provide load-balanced scheduling for the preconditioner and overlapped communication/computation. This approach enables efficient parallel application of the HW preconditioner for arbitrary unstructured meshes.

The Domain Shared by Computational and Digital Ontology: A Phenomenological Exploration and Analysis

ERIC Educational Resources Information Center

Compton, Bradley Wendell

2009-01-01

The purpose of this dissertation is to explore and analyze a domain of research thought to be shared by two areas of philosophy: computational and digital ontology. Computational ontology is philosophy used to develop information systems also called computational ontologies. Digital ontology is philosophy dealing with our understanding of Being…

Improving Barotropic Tides by Two-way Nesting High and Low Resolution Domains

NASA Astrophysics Data System (ADS)

Jeon, C. H.; Buijsman, M. C.; Wallcraft, A. J.; Shriver, J. F.; Hogan, P. J.; Arbic, B. K.; Richman, J. G.

2017-12-01

In a realistically forced global ocean model, relatively large sea-surface-height root-mean-square (RMS) errors are observed in the North Atlantic near the Hudson Strait. These may be associated with large tidal resonances interacting with coastal bathymetry that are not correctly represented with a low resolution grid. This issue can be overcome by using high resolution grids, but at a high computational cost. In this paper we apply two-way nesting as an alternative solution. This approach applies high resolution to the area with large RMS errors and a lower resolution to the rest. It is expected to improve the tidal solution as well as reduce the computational cost. To minimize modification of the original source codes of the ocean circulation model (HYCOM), we apply the coupler OASIS3-MCT. This coupler is used to exchange barotropic pressures and velocity fields through its APIs (Application Programming Interface) between the parent and the child components. The developed two-way nesting framework has been validated with an idealized test case where the parent and the child domains have identical grid resolutions. The result of the idealized case shows very small RMS errors between the child and parent solutions. We plan to show results for a case with realistic tidal forcing in which the resolution of the child grid is three times that of the parent grid. The numerical results of this realistic case are compared to TPXO data.

Computational method for the correction of proximity effect in electron-beam lithography (Poster Paper)

NASA Astrophysics Data System (ADS)

Chang, Chih-Yuan; Owen, Gerry; Pease, Roger Fabian W.; Kailath, Thomas

1992-07-01

Dose correction is commonly used to compensate for the proximity effect in electron lithography. The computation of the required dose modulation is usually carried out using 'self-consistent' algorithms that work by solving a large number of simultaneous linear equations. However, there are two major drawbacks: the resulting correction is not exact, and the computation time is excessively long. A computational scheme, as shown in Figure 1, has been devised to eliminate this problem by the deconvolution of the point spread function in the pattern domain. The method is iterative, based on a steepest descent algorithm. The scheme has been successfully tested on a simple pattern with a minimum feature size 0.5 micrometers , exposed on a MEBES tool at 10 KeV in 0.2 micrometers of PMMA resist on a silicon substrate.

Numerical Investigations of Two Typical Unsteady Flows in Turbomachinery Using the Multi-Passage Model

NASA Astrophysics Data System (ADS)

Zhou, Di; Lu, Zhiliang; Guo, Tongqing; Shen, Ennan

2016-06-01

In this paper, the research on two types of unsteady flow problems in turbomachinery including blade flutter and rotor-stator interaction is made by means of numerical simulation. For the former, the energy method is often used to predict the aeroelastic stability by calculating the aerodynamic work per vibration cycle. The inter-blade phase angle (IBPA) is an important parameter in computation and may have significant effects on aeroelastic behavior. For the latter, the numbers of blades in each row are usually not equal and the unsteady rotor-stator interactions could be strong. An effective way to perform multi-row calculations is the domain scaling method (DSM). These two cases share a common point that the computational domain has to be extended to multi passages (MP) considering their respective features. The present work is aimed at modeling these two issues with the developed MP model. Computational fluid dynamics (CFD) technique is applied to resolve the unsteady Reynolds-averaged Navier-Stokes (RANS) equations and simulate the flow fields. With the parallel technique, the additional time cost due to modeling more passages can be largely decreased. Results are presented on two test cases including a vibrating rotor blade and a turbine stage.

Knowledge-acquisition tools for medical knowledge-based systems.

PubMed

Lanzola, G; Quaglini, S; Stefanelli, M

1995-03-01

Knowledge-based systems (KBS) have been proposed to solve a large variety of medical problems. A strategic issue for KBS development and maintenance are the efforts required for both knowledge engineers and domain experts. The proposed solution is building efficient knowledge acquisition (KA) tools. This paper presents a set of KA tools we are developing within a European Project called GAMES II. They have been designed after the formulation of an epistemological model of medical reasoning. The main goal is that of developing a computational framework which allows knowledge engineers and domain experts to interact cooperatively in developing a medical KBS. To this aim, a set of reusable software components is highly recommended. Their design was facilitated by the development of a methodology for KBS construction. It views this process as comprising two activities: the tailoring of the epistemological model to the specific medical task to be executed and the subsequent translation of this model into a computational architecture so that the connections between computational structures and their knowledge level counterparts are maintained. The KA tools we developed are illustrated taking examples from the behavior of a KBS we are building for the management of children with acute myeloid leukemia.

Vectorial finite elements for solving the radiative transfer equation

NASA Astrophysics Data System (ADS)

Badri, M. A.; Jolivet, P.; Rousseau, B.; Le Corre, S.; Digonnet, H.; Favennec, Y.

2018-06-01

The discrete ordinate method coupled with the finite element method is often used for the spatio-angular discretization of the radiative transfer equation. In this paper we attempt to improve upon such a discretization technique. Instead of using standard finite elements, we reformulate the radiative transfer equation using vectorial finite elements. In comparison to standard finite elements, this reformulation yields faster timings for the linear system assemblies, as well as for the solution phase when using scattering media. The proposed vectorial finite element discretization for solving the radiative transfer equation is cross-validated against a benchmark problem available in literature. In addition, we have used the method of manufactured solutions to verify the order of accuracy for our discretization technique within different absorbing, scattering, and emitting media. For solving large problems of radiation on parallel computers, the vectorial finite element method is parallelized using domain decomposition. The proposed domain decomposition method scales on large number of processes, and its performance is unaffected by the changes in optical thickness of the medium. Our parallel solver is used to solve a large scale radiative transfer problem of the Kelvin-cell radiation.

Trust Model to Enhance Security and Interoperability of Cloud Environment

NASA Astrophysics Data System (ADS)

Li, Wenjuan; Ping, Lingdi

Trust is one of the most important means to improve security and enable interoperability of current heterogeneous independent cloud platforms. This paper first analyzed several trust models used in large and distributed environment and then introduced a novel cloud trust model to solve security issues in cross-clouds environment in which cloud customer can choose different providers' services and resources in heterogeneous domains can cooperate. The model is domain-based. It divides one cloud provider's resource nodes into the same domain and sets trust agent. It distinguishes two different roles cloud customer and cloud server and designs different strategies for them. In our model, trust recommendation is treated as one type of cloud services just like computation or storage. The model achieves both identity authentication and behavior authentication. The results of emulation experiments show that the proposed model can efficiently and safely construct trust relationship in cross-clouds environment.

Functional CAR models for large spatially correlated functional datasets.

PubMed

Zhang, Lin; Baladandayuthapani, Veerabhadran; Zhu, Hongxiao; Baggerly, Keith A; Majewski, Tadeusz; Czerniak, Bogdan A; Morris, Jeffrey S

2016-01-01

We develop a functional conditional autoregressive (CAR) model for spatially correlated data for which functions are collected on areal units of a lattice. Our model performs functional response regression while accounting for spatial correlations with potentially nonseparable and nonstationary covariance structure, in both the space and functional domains. We show theoretically that our construction leads to a CAR model at each functional location, with spatial covariance parameters varying and borrowing strength across the functional domain. Using basis transformation strategies, the nonseparable spatial-functional model is computationally scalable to enormous functional datasets, generalizable to different basis functions, and can be used on functions defined on higher dimensional domains such as images. Through simulation studies, we demonstrate that accounting for the spatial correlation in our modeling leads to improved functional regression performance. Applied to a high-throughput spatially correlated copy number dataset, the model identifies genetic markers not identified by comparable methods that ignore spatial correlations.

A Common Mechanism Underlying Food Choice and Social Decisions.

PubMed

Krajbich, Ian; Hare, Todd; Bartling, Björn; Morishima, Yosuke; Fehr, Ernst

2015-10-01

People make numerous decisions every day including perceptual decisions such as walking through a crowd, decisions over primary rewards such as what to eat, and social decisions that require balancing own and others' benefits. The unifying principles behind choices in various domains are, however, still not well understood. Mathematical models that describe choice behavior in specific contexts have provided important insights into the computations that may underlie decision making in the brain. However, a critical and largely unanswered question is whether these models generalize from one choice context to another. Here we show that a model adapted from the perceptual decision-making domain and estimated on choices over food rewards accurately predicts choices and reaction times in four independent sets of subjects making social decisions. The robustness of the model across domains provides behavioral evidence for a common decision-making process in perceptual, primary reward, and social decision making.

A Common Mechanism Underlying Food Choice and Social Decisions

PubMed Central

Krajbich, Ian; Hare, Todd; Bartling, Björn; Morishima, Yosuke; Fehr, Ernst

2015-01-01

People make numerous decisions every day including perceptual decisions such as walking through a crowd, decisions over primary rewards such as what to eat, and social decisions that require balancing own and others’ benefits. The unifying principles behind choices in various domains are, however, still not well understood. Mathematical models that describe choice behavior in specific contexts have provided important insights into the computations that may underlie decision making in the brain. However, a critical and largely unanswered question is whether these models generalize from one choice context to another. Here we show that a model adapted from the perceptual decision-making domain and estimated on choices over food rewards accurately predicts choices and reaction times in four independent sets of subjects making social decisions. The robustness of the model across domains provides behavioral evidence for a common decision-making process in perceptual, primary reward, and social decision making. PMID:26460812

Polar order in nanostructured organic materials

NASA Astrophysics Data System (ADS)

Sayar, M.; Olvera de la Cruz, M.; Stupp, S. I.

2003-02-01

Achiral multi-block liquid crystals are not expected to form polar domains. Recently, however, films of nanoaggregates formed by multi-block rodcoil molecules were identified as the first example of achiral single-component materials with macroscopic polar properties. By solving an Ising-like model with dipolar and asymmetric short-range interactions, we show here that polar domains are stable in films composed of aggregates as opposed to isolated molecules. Unlike classical molecular systems, these nanoaggregates have large intralayer spacings (a approx 8 nm), leading to a reduction in the repulsive dipolar interactions which oppose polar order within layers. In finite-thickness films of nanostructures, this effect enables the formation of polar domains. We compute exactly the energies of the possible structures consistent with the experiments as a function of film thickness at zero temperature (T). We also provide Monte Carlo simulations at non-zero T for a disordered hexagonal lattice that resembles the smectic-like packing in these nanofilms.

Generation of Natural-Language Textual Summaries from Longitudinal Clinical Records.

PubMed

Goldstein, Ayelet; Shahar, Yuval

2015-01-01

Physicians are required to interpret, abstract and present in free-text large amounts of clinical data in their daily tasks. This is especially true for chronic-disease domains, but holds also in other clinical domains. We have recently developed a prototype system, CliniText, which, given a time-oriented clinical database, and appropriate formal abstraction and summarization knowledge, combines the computational mechanisms of knowledge-based temporal data abstraction, textual summarization, abduction, and natural-language generation techniques, to generate an intelligent textual summary of longitudinal clinical data. We demonstrate our methodology, and the feasibility of providing a free-text summary of longitudinal electronic patient records, by generating summaries in two very different domains - Diabetes Management and Cardiothoracic surgery. In particular, we explain the process of generating a discharge summary of a patient who had undergone a Coronary Artery Bypass Graft operation, and a brief summary of the treatment of a diabetes patient for five years.

Exploring Human Cognition Using Large Image Databases.

PubMed

Griffiths, Thomas L; Abbott, Joshua T; Hsu, Anne S

2016-07-01

Most cognitive psychology experiments evaluate models of human cognition using a relatively small, well-controlled set of stimuli. This approach stands in contrast to current work in neuroscience, perception, and computer vision, which have begun to focus on using large databases of natural images. We argue that natural images provide a powerful tool for characterizing the statistical environment in which people operate, for better evaluating psychological theories, and for bringing the insights of cognitive science closer to real applications. We discuss how some of the challenges of using natural images as stimuli in experiments can be addressed through increased sample sizes, using representations from computer vision, and developing new experimental methods. Finally, we illustrate these points by summarizing recent work using large image databases to explore questions about human cognition in four different domains: modeling subjective randomness, defining a quantitative measure of representativeness, identifying prior knowledge used in word learning, and determining the structure of natural categories. Copyright © 2016 Cognitive Science Society, Inc.

Implementation and Characterization of Three-Dimensional Particle-in-Cell Codes on Multiple-Instruction-Multiple-Data Massively Parallel Supercomputers

NASA Technical Reports Server (NTRS)

Lyster, P. M.; Liewer, P. C.; Decyk, V. K.; Ferraro, R. D.

1995-01-01

A three-dimensional electrostatic particle-in-cell (PIC) plasma simulation code has been developed on coarse-grain distributed-memory massively parallel computers with message passing communications. Our implementation is the generalization to three-dimensions of the general concurrent particle-in-cell (GCPIC) algorithm. In the GCPIC algorithm, the particle computation is divided among the processors using a domain decomposition of the simulation domain. In a three-dimensional simulation, the domain can be partitioned into one-, two-, or three-dimensional subdomains ("slabs," "rods," or "cubes") and we investigate the efficiency of the parallel implementation of the push for all three choices. The present implementation runs on the Intel Touchstone Delta machine at Caltech; a multiple-instruction-multiple-data (MIMD) parallel computer with 512 nodes. We find that the parallel efficiency of the push is very high, with the ratio of communication to computation time in the range 0.3%-10.0%. The highest efficiency (> 99%) occurs for a large, scaled problem with 64(sup 3) particles per processing node (approximately 134 million particles of 512 nodes) which has a push time of about 250 ns per particle per time step. We have also developed expressions for the timing of the code which are a function of both code parameters (number of grid points, particles, etc.) and machine-dependent parameters (effective FLOP rate, and the effective interprocessor bandwidths for the communication of particles and grid points). These expressions can be used to estimate the performance of scaled problems--including those with inhomogeneous plasmas--to other parallel machines once the machine-dependent parameters are known.

Computational protein design: validation and possible relevance as a tool for homology searching and fold recognition.

PubMed

Schmidt Am Busch, Marcel; Sedano, Audrey; Simonson, Thomas

2010-05-05

Protein fold recognition usually relies on a statistical model of each fold; each model is constructed from an ensemble of natural sequences belonging to that fold. A complementary strategy may be to employ sequence ensembles produced by computational protein design. Designed sequences can be more diverse than natural sequences, possibly avoiding some limitations of experimental databases. WE EXPLORE THIS STRATEGY FOR FOUR SCOP FAMILIES: Small Kunitz-type inhibitors (SKIs), Interleukin-8 chemokines, PDZ domains, and large Caspase catalytic subunits, represented by 43 structures. An automated procedure is used to redesign the 43 proteins. We use the experimental backbones as fixed templates in the folded state and a molecular mechanics model to compute the interaction energies between sidechain and backbone groups. Calculations are done with the Proteins@Home volunteer computing platform. A heuristic algorithm is used to scan the sequence and conformational space, yielding 200,000-300,000 sequences per backbone template. The results confirm and generalize our earlier study of SH2 and SH3 domains. The designed sequences ressemble moderately-distant, natural homologues of the initial templates; e.g., the SUPERFAMILY, profile Hidden-Markov Model library recognizes 85% of the low-energy sequences as native-like. Conversely, Position Specific Scoring Matrices derived from the sequences can be used to detect natural homologues within the SwissProt database: 60% of known PDZ domains are detected and around 90% of known SKIs and chemokines. Energy components and inter-residue correlations are analyzed and ways to improve the method are discussed. For some families, designed sequences can be a useful complement to experimental ones for homologue searching. However, improved tools are needed to extract more information from the designed profiles before the method can be of general use.

Conservative tightly-coupled simulations of stochastic multiscale systems

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

Taverniers, Søren; Pigarov, Alexander Y.; Tartakovsky, Daniel M., E-mail: dmt@ucsd.edu

2016-05-15

Multiphysics problems often involve components whose macroscopic dynamics is driven by microscopic random fluctuations. The fidelity of simulations of such systems depends on their ability to propagate these random fluctuations throughout a computational domain, including subdomains represented by deterministic solvers. When the constituent processes take place in nonoverlapping subdomains, system behavior can be modeled via a domain-decomposition approach that couples separate components at the interfaces between these subdomains. Its coupling algorithm has to maintain a stable and efficient numerical time integration even at high noise strength. We propose a conservative domain-decomposition algorithm in which tight coupling is achieved by employingmore » either Picard's or Newton's iterative method. Coupled diffusion equations, one of which has a Gaussian white-noise source term, provide a computational testbed for analysis of these two coupling strategies. Fully-converged (“implicit”) coupling with Newton's method typically outperforms its Picard counterpart, especially at high noise levels. This is because the number of Newton iterations scales linearly with the amplitude of the Gaussian noise, while the number of Picard iterations can scale superlinearly. At large time intervals between two subsequent inter-solver communications, the solution error for single-iteration (“explicit”) Picard's coupling can be several orders of magnitude higher than that for implicit coupling. Increasing the explicit coupling's communication frequency reduces this difference, but the resulting increase in computational cost can make it less efficient than implicit coupling at similar levels of solution error, depending on the communication frequency of the latter and the noise strength. This trend carries over into higher dimensions, although at high noise strength explicit coupling may be the only computationally viable option.« less

Multilevel UQ strategies for large-scale multiphysics applications: PSAAP II solar receiver

NASA Astrophysics Data System (ADS)

Jofre, Lluis; Geraci, Gianluca; Iaccarino, Gianluca

2017-06-01

Uncertainty quantification (UQ) plays a fundamental part in building confidence in predictive science. Of particular interest is the case of modeling and simulating engineering applications where, due to the inherent complexity, many uncertainties naturally arise, e.g. domain geometry, operating conditions, errors induced by modeling assumptions, etc. In this regard, one of the pacing items, especially in high-fidelity computational fluid dynamics (CFD) simulations, is the large amount of computing resources typically required to propagate incertitude through the models. Upcoming exascale supercomputers will significantly increase the available computational power. However, UQ approaches cannot entrust their applicability only on brute force Monte Carlo (MC) sampling; the large number of uncertainty sources and the presence of nonlinearities in the solution will make straightforward MC analysis unaffordable. Therefore, this work explores the multilevel MC strategy, and its extension to multi-fidelity and time convergence, to accelerate the estimation of the effect of uncertainties. The approach is described in detail, and its performance demonstrated on a radiated turbulent particle-laden flow case relevant to solar energy receivers (PSAAP II: Particle-laden turbulence in a radiation environment). Investigation funded by DoE's NNSA under PSAAP II.

Distributed databases for materials study of thermo-kinetic properties

NASA Astrophysics Data System (ADS)

Toher, Cormac

2015-03-01

High-throughput computational materials science provides researchers with the opportunity to rapidly generate large databases of materials properties. To rapidly add thermal properties to the AFLOWLIB consortium and Materials Project repositories, we have implemented an automated quasi-harmonic Debye model, the Automatic GIBBS Library (AGL). This enables us to screen thousands of materials for thermal conductivity, bulk modulus, thermal expansion and related properties. The search and sort functions of the online database can then be used to identify suitable materials for more in-depth study using more precise computational or experimental techniques. AFLOW-AGL source code is public domain and will soon be released within the GNU-GPL license.

Large Eddy Simulation of a Turbulent Jet

NASA Technical Reports Server (NTRS)

Webb, A. T.; Mansour, Nagi N.

2001-01-01

Here we present the results of a Large Eddy Simulation of a non-buoyant jet issuing from a circular orifice in a wall, and developing in neutral surroundings. The effects of the subgrid scales on the large eddies have been modeled with the dynamic large eddy simulation model applied to the fully 3D domain in spherical coordinates. The simulation captures the unsteady motions of the large-scales within the jet as well as the laminar motions in the entrainment region surrounding the jet. The computed time-averaged statistics (mean velocity, concentration, and turbulence parameters) compare well with laboratory data without invoking an empirical entrainment coefficient as employed by line integral models. The use of the large eddy simulation technique allows examination of unsteady and inhomogeneous features such as the evolution of eddies and the details of the entrainment process.

Frequency Domain Computer Programs for Prediction and Analysis of Rail Vehicle Dynamics : Volume 1. Technical Report

DOT National Transportation Integrated Search

1975-12-01

Frequency domain computer programs developed or acquired by TSC for the analysis of rail vehicle dynamics are described in two volumes. Volume I defines the general analytical capabilities required for computer programs applicable to single rail vehi...

Computational helioseismology in the frequency domain: acoustic waves in axisymmetric solar models with flows

NASA Astrophysics Data System (ADS)

Gizon, Laurent; Barucq, Hélène; Duruflé, Marc; Hanson, Chris S.; Leguèbe, Michael; Birch, Aaron C.; Chabassier, Juliette; Fournier, Damien; Hohage, Thorsten; Papini, Emanuele

2017-04-01

Context. Local helioseismology has so far relied on semi-analytical methods to compute the spatial sensitivity of wave travel times to perturbations in the solar interior. These methods are cumbersome and lack flexibility. Aims: Here we propose a convenient framework for numerically solving the forward problem of time-distance helioseismology in the frequency domain. The fundamental quantity to be computed is the cross-covariance of the seismic wavefield. Methods: We choose sources of wave excitation that enable us to relate the cross-covariance of the oscillations to the Green's function in a straightforward manner. We illustrate the method by considering the 3D acoustic wave equation in an axisymmetric reference solar model, ignoring the effects of gravity on the waves. The symmetry of the background model around the rotation axis implies that the Green's function can be written as a sum of longitudinal Fourier modes, leading to a set of independent 2D problems. We use a high-order finite-element method to solve the 2D wave equation in frequency space. The computation is embarrassingly parallel, with each frequency and each azimuthal order solved independently on a computer cluster. Results: We compute travel-time sensitivity kernels in spherical geometry for flows, sound speed, and density perturbations under the first Born approximation. Convergence tests show that travel times can be computed with a numerical precision better than one millisecond, as required by the most precise travel-time measurements. Conclusions: The method presented here is computationally efficient and will be used to interpret travel-time measurements in order to infer, e.g., the large-scale meridional flow in the solar convection zone. It allows the implementation of (full-waveform) iterative inversions, whereby the axisymmetric background model is updated at each iteration.

Human-computer interface incorporating personal and application domains

DOEpatents

Anderson, Thomas G [Albuquerque, NM

2011-03-29

The present invention provides a human-computer interface. The interface includes provision of an application domain, for example corresponding to a three-dimensional application. The user is allowed to navigate and interact with the application domain. The interface also includes a personal domain, offering the user controls and interaction distinct from the application domain. The separation into two domains allows the most suitable interface methods in each: for example, three-dimensional navigation in the application domain, and two- or three-dimensional controls in the personal domain. Transitions between the application domain and the personal domain are under control of the user, and the transition method is substantially independent of the navigation in the application domain. For example, the user can fly through a three-dimensional application domain, and always move to the personal domain by moving a cursor near one extreme of the display.

Human-computer interface incorporating personal and application domains

DOEpatents

Anderson, Thomas G.

2004-04-20

The present invention provides a human-computer interface. The interface includes provision of an application domain, for example corresponding to a three-dimensional application. The user is allowed to navigate and interact with the application domain. The interface also includes a personal domain, offering the user controls and interaction distinct from the application domain. The separation into two domains allows the most suitable interface methods in each: for example, three-dimensional navigation in the application domain, and two- or three-dimensional controls in the personal domain. Transitions between the application domain and the personal domain are under control of the user, and the transition method is substantially independent of the navigation in the application domain. For example, the user can fly through a three-dimensional application domain, and always move to the personal domain by moving a cursor near one extreme of the display.

A computationally efficient parallel Levenberg-Marquardt algorithm for highly parameterized inverse model analyses

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

Lin, Youzuo; O'Malley, Daniel; Vesselinov, Velimir V.

Inverse modeling seeks model parameters given a set of observations. However, for practical problems because the number of measurements is often large and the model parameters are also numerous, conventional methods for inverse modeling can be computationally expensive. We have developed a new, computationally-efficient parallel Levenberg-Marquardt method for solving inverse modeling problems with a highly parameterized model space. Levenberg-Marquardt methods require the solution of a linear system of equations which can be prohibitively expensive to compute for moderate to large-scale problems. Our novel method projects the original linear problem down to a Krylov subspace, such that the dimensionality of themore » problem can be significantly reduced. Furthermore, we store the Krylov subspace computed when using the first damping parameter and recycle the subspace for the subsequent damping parameters. The efficiency of our new inverse modeling algorithm is significantly improved using these computational techniques. We apply this new inverse modeling method to invert for random transmissivity fields in 2D and a random hydraulic conductivity field in 3D. Our algorithm is fast enough to solve for the distributed model parameters (transmissivity) in the model domain. The algorithm is coded in Julia and implemented in the MADS computational framework (http://mads.lanl.gov). By comparing with Levenberg-Marquardt methods using standard linear inversion techniques such as QR or SVD methods, our Levenberg-Marquardt method yields a speed-up ratio on the order of ~10 1 to ~10 2 in a multi-core computational environment. Furthermore, our new inverse modeling method is a powerful tool for characterizing subsurface heterogeneity for moderate- to large-scale problems.« less

A computationally efficient parallel Levenberg-Marquardt algorithm for highly parameterized inverse model analyses

DOE PAGES

Lin, Youzuo; O'Malley, Daniel; Vesselinov, Velimir V.

2016-09-01

Inverse modeling seeks model parameters given a set of observations. However, for practical problems because the number of measurements is often large and the model parameters are also numerous, conventional methods for inverse modeling can be computationally expensive. We have developed a new, computationally-efficient parallel Levenberg-Marquardt method for solving inverse modeling problems with a highly parameterized model space. Levenberg-Marquardt methods require the solution of a linear system of equations which can be prohibitively expensive to compute for moderate to large-scale problems. Our novel method projects the original linear problem down to a Krylov subspace, such that the dimensionality of themore » problem can be significantly reduced. Furthermore, we store the Krylov subspace computed when using the first damping parameter and recycle the subspace for the subsequent damping parameters. The efficiency of our new inverse modeling algorithm is significantly improved using these computational techniques. We apply this new inverse modeling method to invert for random transmissivity fields in 2D and a random hydraulic conductivity field in 3D. Our algorithm is fast enough to solve for the distributed model parameters (transmissivity) in the model domain. The algorithm is coded in Julia and implemented in the MADS computational framework (http://mads.lanl.gov). By comparing with Levenberg-Marquardt methods using standard linear inversion techniques such as QR or SVD methods, our Levenberg-Marquardt method yields a speed-up ratio on the order of ~10 1 to ~10 2 in a multi-core computational environment. Furthermore, our new inverse modeling method is a powerful tool for characterizing subsurface heterogeneity for moderate- to large-scale problems.« less

OpenCL-based vicinity computation for 3D multiresolution mesh compression

NASA Astrophysics Data System (ADS)

Hachicha, Soumaya; Elkefi, Akram; Ben Amar, Chokri

2017-03-01

3D multiresolution mesh compression systems are still widely addressed in many domains. These systems are more and more requiring volumetric data to be processed in real-time. Therefore, the performance is becoming constrained by material resources usage and an overall reduction in the computational time. In this paper, our contribution entirely lies on computing, in real-time, triangles neighborhood of 3D progressive meshes for a robust compression algorithm based on the scan-based wavelet transform(WT) technique. The originality of this latter algorithm is to compute the WT with minimum memory usage by processing data as they are acquired. However, with large data, this technique is considered poor in term of computational complexity. For that, this work exploits the GPU to accelerate the computation using OpenCL as a heterogeneous programming language. Experiments demonstrate that, aside from the portability across various platforms and the flexibility guaranteed by the OpenCL-based implementation, this method can improve performance gain in speedup factor of 5 compared to the sequential CPU implementation.

The future of scientific workflows

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

Deelman, Ewa; Peterka, Tom; Altintas, Ilkay

Today’s computational, experimental, and observational sciences rely on computations that involve many related tasks. The success of a scientific mission often hinges on the computer automation of these workflows. In April 2015, the US Department of Energy (DOE) invited a diverse group of domain and computer scientists from national laboratories supported by the Office of Science, the National Nuclear Security Administration, from industry, and from academia to review the workflow requirements of DOE’s science and national security missions, to assess the current state of the art in science workflows, to understand the impact of emerging extreme-scale computing systems on thosemore » workflows, and to develop requirements for automated workflow management in future and existing environments. This article is a summary of the opinions of over 50 leading researchers attending this workshop. We highlight use cases, computing systems, workflow needs and conclude by summarizing the remaining challenges this community sees that inhibit large-scale scientific workflows from becoming a mainstream tool for extreme-scale science.« less

A parallel computer implementation of fast low-rank QR approximation of the Biot-Savart law

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

White, D A; Fasenfest, B J; Stowell, M L

2005-11-07

In this paper we present a low-rank QR method for evaluating the discrete Biot-Savart law on parallel computers. It is assumed that the known current density and the unknown magnetic field are both expressed in a finite element expansion, and we wish to compute the degrees-of-freedom (DOF) in the basis function expansion of the magnetic field. The matrix that maps the current DOF to the field DOF is full, but if the spatial domain is properly partitioned the matrix can be written as a block matrix, with blocks representing distant interactions being low rank and having a compressed QR representation.more » The matrix partitioning is determined by the number of processors, the rank of each block (i.e. the compression) is determined by the specific geometry and is computed dynamically. In this paper we provide the algorithmic details and present computational results for large-scale computations.« less

United States Air Force Research Initiation Program. 1984 Research Reports. Volume 2.

DTIC Science & Technology

1986-05-01

105th Winter Annual Meeting, Symposium on Experimental Measurements and Techniques In 11. Chiu, H.H., Dynamics of Vortex Shedding and Quasi -large...conservation of quantities such as mass, momentum and energy over any group of control volumes and therefore, over the whole computational domain. The...phenomena. Peliaole and accirate experimental data ’or flowfielcs with high levels of turnulence are neginnirg to appear in literatuream. The advances in non

Learning for Semantic Parsing with Kernels under Various Forms of Supervision

DTIC Science & Technology

2007-08-01

natural language sentences to their formal executable meaning representations. This is a challenging problem and is critical for developing computing...sentences are semantically tractable. This indi- cates that Geoquery is more challenging domain for semantic parsing than ATIS. In the past, there have been a...Combining parsers. In Proceedings of the Conference on Em- pirical Methods in Natural Language Processing and Very Large Corpora (EMNLP/ VLC -99), pp. 187–194

An Artificial Immune System-Inspired Multiobjective Evolutionary Algorithm with Application to the Detection of Distributed Computer Network Intrusions

DTIC Science & Technology

2007-03-01

Intelligence AIS Artificial Immune System ANN Artificial Neural Networks API Application Programming Interface BFS Breadth-First Search BIS Biological...problem domain is too large for only one algorithm’s application . It ranges from network - based sniffer systems, responsible for Enterprise-wide coverage...options to network administrators in choosing detectors to employ in future ID applications . Objectives Our hypothesis validity is based on a set

A 3D, fully Eulerian, VOF-based solver to study the interaction between two fluids and moving rigid bodies using the fictitious domain method

NASA Astrophysics Data System (ADS)

Pathak, Ashish; Raessi, Mehdi

2016-04-01

We present a three-dimensional (3D) and fully Eulerian approach to capturing the interaction between two fluids and moving rigid structures by using the fictitious domain and volume-of-fluid (VOF) methods. The solid bodies can have arbitrarily complex geometry and can pierce the fluid-fluid interface, forming contact lines. The three-phase interfaces are resolved and reconstructed by using a VOF-based methodology. Then, a consistent scheme is employed for transporting mass and momentum, allowing for simulations of three-phase flows of large density ratios. The Eulerian approach significantly simplifies numerical resolution of the kinematics of rigid bodies of complex geometry and with six degrees of freedom. The fluid-structure interaction (FSI) is computed using the fictitious domain method. The methodology was developed in a message passing interface (MPI) parallel framework accelerated with graphics processing units (GPUs). The computationally intensive solution of the pressure Poisson equation is ported to GPUs, while the remaining calculations are performed on CPUs. The performance and accuracy of the methodology are assessed using an array of test cases, focusing individually on the flow solver and the FSI in surface-piercing configurations. Finally, an application of the proposed methodology in simulations of the ocean wave energy converters is presented.

Causal impulse response for circular sources in viscous media

PubMed Central

Kelly, James F.; McGough, Robert J.

2008-01-01

The causal impulse response of the velocity potential for the Stokes wave equation is derived for calculations of transient velocity potential fields generated by circular pistons in viscous media. The causal Green’s function is numerically verified using the material impulse response function approach. The causal, lossy impulse response for a baffled circular piston is then calculated within the near field and the far field regions using expressions previously derived for the fast near field method. Transient velocity potential fields in viscous media are computed with the causal, lossy impulse response and compared to results obtained with the lossless impulse response. The numerical error in the computed velocity potential field is quantitatively analyzed for a range of viscous relaxation times and piston radii. Results show that the largest errors are generated in locations near the piston face and for large relaxation times, and errors are relatively small otherwise. Unlike previous frequency-domain methods that require numerical inverse Fourier transforms for the evaluation of the lossy impulse response, the present approach calculates the lossy impulse response directly in the time domain. The results indicate that this causal impulse response is ideal for time-domain calculations that simultaneously account for diffraction and quadratic frequency-dependent attenuation in viscous media. PMID:18397018

Systematic analysis of human kinase genes: a large number of genes and alternative splicing events result in functional and structural diversity

PubMed Central

Milanesi, Luciano; Petrillo, Mauro; Sepe, Leandra; Boccia, Angelo; D'Agostino, Nunzio; Passamano, Myriam; Di Nardo, Salvatore; Tasco, Gianluca; Casadio, Rita; Paolella, Giovanni

2005-01-01

Background Protein kinases are a well defined family of proteins, characterized by the presence of a common kinase catalytic domain and playing a significant role in many important cellular processes, such as proliferation, maintenance of cell shape, apoptosys. In many members of the family, additional non-kinase domains contribute further specialization, resulting in subcellular localization, protein binding and regulation of activity, among others. About 500 genes encode members of the kinase family in the human genome, and although many of them represent well known genes, a larger number of genes code for proteins of more recent identification, or for unknown proteins identified as kinase only after computational studies. Results A systematic in silico study performed on the human genome, led to the identification of 5 genes, on chromosome 1, 11, 13, 15 and 16 respectively, and 1 pseudogene on chromosome X; some of these genes are reported as kinases from NCBI but are absent in other databases, such as KinBase. Comparative analysis of 483 gene regions and subsequent computational analysis, aimed at identifying unannotated exons, indicates that a large number of kinase may code for alternately spliced forms or be incorrectly annotated. An InterProScan automated analysis was perfomed to study domain distribution and combination in the various families. At the same time, other structural features were also added to the annotation process, including the putative presence of transmembrane alpha helices, and the cystein propensity to participate into a disulfide bridge. Conclusion The predicted human kinome was extended by identifiying both additional genes and potential splice variants, resulting in a varied panorama where functionality may be searched at the gene and protein level. Structural analysis of kinase proteins domains as defined in multiple sources together with transmembrane alpha helices and signal peptide prediction provides hints to function assignment. The results of the human kinome analysis are collected in the KinWeb database, available for browsing and searching over the internet, where all results from the comparative analysis and the gene structure annotation are made available, alongside the domain information. Kinases may be searched by domain combinations and the relative genes may be viewed in a graphic browser at various level of magnification up to gene organization on the full chromosome set. PMID:16351747

A multi-dimensional high-order DG-ALE method based on gas-kinetic theory with application to oscillating bodies

NASA Astrophysics Data System (ADS)

Ren, Xiaodong; Xu, Kun; Shyy, Wei

2016-07-01

This paper presents a multi-dimensional high-order discontinuous Galerkin (DG) method in an arbitrary Lagrangian-Eulerian (ALE) formulation to simulate flows over variable domains with moving and deforming meshes. It is an extension of the gas-kinetic DG method proposed by the authors for static domains (X. Ren et al., 2015 [22]). A moving mesh gas kinetic DG method is proposed for both inviscid and viscous flow computations. A flux integration method across a translating and deforming cell interface has been constructed. Differently from the previous ALE-type gas kinetic method with piecewise constant mesh velocity at each cell interface within each time step, the mesh velocity variation inside a cell and the mesh moving and rotating at a cell interface have been accounted for in the finite element framework. As a result, the current scheme is applicable for any kind of mesh movement, such as translation, rotation, and deformation. The accuracy and robustness of the scheme have been improved significantly in the oscillating airfoil calculations. All computations are conducted in a physical domain rather than in a reference domain, and the basis functions move with the grid movement. Therefore, the numerical scheme can preserve the uniform flow automatically, and satisfy the geometric conservation law (GCL). The numerical accuracy can be maintained even for a largely moving and deforming mesh. Several test cases are presented to demonstrate the performance of the gas-kinetic DG-ALE method.

Crosslinking Constraints and Computational Models as Complementary Tools in Modeling the Extracellular Domain of the Glycine Receptor

PubMed Central

Liu, Zhenyu; Szarecka, Agnieszka; Yonkunas, Michael; Speranskiy, Kirill; Kurnikova, Maria; Cascio, Michael

2014-01-01

The glycine receptor (GlyR), a member of the pentameric ligand-gated ion channel superfamily, is the major inhibitory neurotransmitter-gated receptor in the spinal cord and brainstem. In these receptors, the extracellular domain binds agonists, antagonists and various other modulatory ligands that act allosterically to modulate receptor function. The structures of homologous receptors and binding proteins provide templates for modeling of the ligand-binding domain of GlyR, but limitations in sequence homology and structure resolution impact on modeling studies. The determination of distance constraints via chemical crosslinking studies coupled with mass spectrometry can provide additional structural information to aid in model refinement, however it is critical to be able to distinguish between intra- and inter-subunit constraints. In this report we model the structure of GlyBP, a structural and functional homolog of the extracellular domain of human homomeric α1 GlyR. We then show that intra- and intersubunit Lys-Lys crosslinks in trypsinized samples of purified monomeric and oligomeric protein bands from SDS-polyacrylamide gels may be identified and differentiated by MALDI-TOF MS studies of limited resolution. Thus, broadly available MS platforms are capable of providing distance constraints that may be utilized in characterizing large complexes that may be less amenable to NMR and crystallographic studies. Systematic studies of state-dependent chemical crosslinking and mass spectrometric identification of crosslinked sites has the potential to complement computational modeling efforts by providing constraints that can validate and refine allosteric models. PMID:25025226

Improving National Water Modeling: An Intercomparison of two High-Resolution, Continental Scale Models, CONUS-ParFlow and the National Water Model

NASA Astrophysics Data System (ADS)

Tijerina, D.; Gochis, D.; Condon, L. E.; Maxwell, R. M.

2017-12-01

Development of integrated hydrology modeling systems that couple atmospheric, land surface, and subsurface flow is growing trend in hydrologic modeling. Using an integrated modeling framework, subsurface hydrologic processes, such as lateral flow and soil moisture redistribution, are represented in a single cohesive framework with surface processes like overland flow and evapotranspiration. There is a need for these more intricate models in comprehensive hydrologic forecasting and water management over large spatial areas, specifically the Continental US (CONUS). Currently, two high-resolution, coupled hydrologic modeling applications have been developed for this domain: CONUS-ParFlow built using the integrated hydrologic model ParFlow and the National Water Model that uses the NCAR Weather Research and Forecasting hydrological extension package (WRF-Hydro). Both ParFlow and WRF-Hydro include land surface models, overland flow, and take advantage of parallelization and high-performance computing (HPC) capabilities; however, they have different approaches to overland subsurface flow and groundwater-surface water interactions. Accurately representing large domains remains a challenge considering the difficult task of representing complex hydrologic processes, computational expense, and extensive data needs; both models have accomplished this, but have differences in approach and continue to be difficult to validate. A further exploration of effective methodology to accurately represent large-scale hydrology with integrated models is needed to advance this growing field. Here we compare the outputs of CONUS-ParFlow and the National Water Model to each other and with observations to study the performance of hyper-resolution models over large domains. Models were compared over a range of scales for major watersheds within the CONUS with a specific focus on the Mississippi, Ohio, and Colorado River basins. We use a novel set of approaches and analysis for this comparison to better understand differences in process and bias. This intercomparison is a step toward better understanding how much water we have and interactions between surface and subsurface. Our goal is to advance our understanding and simulation of the hydrologic system and ultimately improve hydrologic forecasts.

A statistical package for computing time and frequency domain analysis

NASA Technical Reports Server (NTRS)

Brownlow, J.

1978-01-01

The spectrum analysis (SPA) program is a general purpose digital computer program designed to aid in data analysis. The program does time and frequency domain statistical analyses as well as some preanalysis data preparation. The capabilities of the SPA program include linear trend removal and/or digital filtering of data, plotting and/or listing of both filtered and unfiltered data, time domain statistical characterization of data, and frequency domain statistical characterization of data.

Hybrid approaches for multiple-species stochastic reaction–diffusion models

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

Spill, Fabian, E-mail: fspill@bu.edu; Department of Mechanical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139; Guerrero, Pilar

2015-10-15

Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and smallmore » in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries.« less

A new impedance accounting for short- and long-range effects in mixed substructured formulations of nonlinear problems

NASA Astrophysics Data System (ADS)

Negrello, Camille; Gosselet, Pierre; Rey, Christian

2018-05-01

An efficient method for solving large nonlinear problems combines Newton solvers and Domain Decomposition Methods (DDM). In the DDM framework, the boundary conditions can be chosen to be primal, dual or mixed. The mixed approach presents the advantage to be eligible for the research of an optimal interface parameter (often called impedance) which can increase the convergence rate. The optimal value for this parameter is often too expensive to be computed exactly in practice: an approximate version has to be sought for, along with a compromise between efficiency and computational cost. In the context of parallel algorithms for solving nonlinear structural mechanical problems, we propose a new heuristic for the impedance which combines short and long range effects at a low computational cost.

Terahertz computed tomography of NASA thermal protection system materials

NASA Astrophysics Data System (ADS)

Roth, D. J.; Reyes-Rodriguez, S.; Zimdars, D. A.; Rauser, R. W.; Ussery, W. W.

2012-05-01

A terahertz (THz) axial computed tomography system has been developed that uses time domain measurements in order to form cross-sectional image slices and three dimensional volume renderings of terahertz-transparent materials. The system can inspect samples as large as 0.0283 m3 (1 ft3) with no safety concerns as for x-ray computed tomography. In this study, the THz-CT system was evaluated for its ability to detect and characterize 1) an embedded void in Space Shuttle external fuel tank thermal protection system (TPS) foam material and 2) impact damage in a TPS configuration under consideration for use in NASA's multi-purpose Orion crew module (CM). Micro-focus X-ray CT is utilized to characterize the flaws and provide a baseline for which to compare the THz CT results.

Multiple-grid convergence acceleration of viscous and inviscid flow computations

NASA Technical Reports Server (NTRS)

Johnson, G. M.

1983-01-01

A multiple-grid algorithm for use in efficiently obtaining steady solution to the Euler and Navier-Stokes equations is presented. The convergence of a simple, explicit fine-grid solution procedure is accelerated on a sequence of successively coarser grids by a coarse-grid information propagation method which rapidly eliminates transients from the computational domain. This use of multiple-gridding to increase the convergence rate results in substantially reduced work requirements for the numerical solution of a wide range of flow problems. Computational results are presented for subsonic and transonic inviscid flows and for laminar and turbulent, attached and separated, subsonic viscous flows. Work reduction factors as large as eight, in comparison to the basic fine-grid algorithm, were obtained. Possibilities for further performance improvement are discussed.

Aircraft Engine Noise Scattering By Fuselage and Wings: A Computational Approach

NASA Technical Reports Server (NTRS)

Stanescu, D.; Hussaini, M. Y.; Farassat, F.

2003-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far-field. The effects of nonuniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. The approach is based on the discretization of the inviscid flow equations through a collocation form of the Discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Large-scale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic configuration, with and without a wing.

Aircraft Engine Noise Scattering by Fuselage and Wings: A Computational Approach

NASA Technical Reports Server (NTRS)

Stanescu, D.; Hussaini, M. Y.; Farassat, F.

2003-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far-field. The effects of nonuniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. The approach is based on the discretization of the inviscid flow equations through a collocation form of the Discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Large-scale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic configuration, with and without a wing.

Incorporating CLIPS into a personal-computer-based Intelligent Tutoring System

NASA Technical Reports Server (NTRS)

Mueller, Stephen J.

1990-01-01

A large number of Intelligent Tutoring Systems (ITS's) have been built since they were first proposed in the early 1970's. Research conducted on the use of the best of these systems has demonstrated their effectiveness in tutoring in selected domains. Computer Sciences Corporation, Applied Technology Division, Houston Operations has been tasked by the Spacecraft Software Division at NASA/Johnson Space Center (NASA/JSC) to develop a number of lTS's in a variety of domains and on many different platforms. This paper will address issues facing the development of an ITS on a personal computer using the CLIPS (C Language Integrated Production System) language. For an ITS to be widely accepted, not only must it be effective, flexible, and very responsive, it must also be capable of functioning on readily available computers. There are many issues to consider when using CLIPS to develop an ITS on a personal computer. Some of these issues are the following: when to use CLIPS and when to use a procedural language such as C, how to maximize speed and minimize memory usage, and how to decrease the time required to load your rule base once you are ready to deliver the system. Based on experiences in developing the CLIPS Intelligent Tutoring System (CLIPSITS) on an IBM PC clone and an intelligent Physics Tutor on a Macintosh 2, this paper reports results on how to address some of these issues. It also suggests approaches for maintaining a powerful learning environment while delivering robust performance within the speed and memory constraints of the personal computer.

Computing the Dynamic Response of a Stratified Elastic Half Space Using Diffuse Field Theory

NASA Astrophysics Data System (ADS)

Sanchez-Sesma, F. J.; Perton, M.; Molina Villegas, J. C.

2015-12-01

The analytical solution for the dynamic response of an elastic half-space for a normal point load at the free surface is due to Lamb (1904). For a tangential force, we have Chaós (1960) formulae. For an arbitrary load at any depth within a stratified elastic half space, the resulting elastic field can be given in the same fashion, by using an integral representation in the radial wavenumber domain. Typically, computations use discrete wave number (DWN) formalism and Fourier analysis allows for solution in space and time domain. Experimentally, these elastic Greeńs functions might be retrieved from ambient vibrations correlations when assuming a diffuse field. In fact, the field could not be totally diffuse and only parts of the Green's functions, associated to surface or body waves, are retrieved. In this communication, we explore the computation of Green functions for a layered media on top of a half-space using a set of equipartitioned elastic plane waves. Our formalism includes body and surface waves (Rayleigh and Love waves). These latter waves correspond to the classical representations in terms of normal modes in the asymptotic case of large separation distance between source and receiver. This approach allows computing Green's functions faster than DWN and separating the surface and body wave contributions in order to better represent Green's function experimentally retrieved.

Independent calculation of monitor units for VMAT and SPORT

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

Chen, Xin; Bush, Karl; Ding, Aiping

Purpose: Dose and monitor units (MUs) represent two important facets of a radiation therapy treatment. In current practice, verification of a treatment plan is commonly done in dose domain, in which a phantom measurement or forward dose calculation is performed to examine the dosimetric accuracy and the MU settings of a given treatment plan. While it is desirable to verify directly the MU settings, a computational framework for obtaining the MU values from a known dose distribution has yet to be developed. This work presents a strategy to calculate independently the MUs from a given dose distribution of volumetric modulatedmore » arc therapy (VMAT) and station parameter optimized radiation therapy (SPORT). Methods: The dose at a point can be expressed as a sum of contributions from all the station points (or control points). This relationship forms the basis of the proposed MU verification technique. To proceed, the authors first obtain the matrix elements which characterize the dosimetric contribution of the involved station points by computing the doses at a series of voxels, typically on the prescription surface of the VMAT/SPORT treatment plan, with unit MU setting for all the station points. An in-house Monte Carlo (MC) software is used for the dose matrix calculation. The MUs of the station points are then derived by minimizing the least-squares difference between doses computed by the treatment planning system (TPS) and that of the MC for the selected set of voxels on the prescription surface. The technique is applied to 16 clinical cases with a variety of energies, disease sites, and TPS dose calculation algorithms. Results: For all plans except the lung cases with large tissue density inhomogeneity, the independently computed MUs agree with that of TPS to within 2.7% for all the station points. In the dose domain, no significant difference between the MC and Eclipse Anisotropic Analytical Algorithm (AAA) dose distribution is found in terms of isodose contours, dose profiles, gamma index, and dose volume histogram (DVH) for these cases. For the lung cases, the MC-calculated MUs differ significantly from that of the treatment plan computed using AAA. However, the discrepancies are reduced to within 3% when the TPS dose calculation algorithm is switched to a transport equation-based technique (Acuros™). Comparison in the dose domain between the MC and Eclipse AAA/Acuros calculation yields conclusion consistent with the MU calculation. Conclusions: A computational framework relating the MU and dose domains has been established. The framework does not only enable them to verify the MU values of the involved station points of a VMAT plan directly in the MU domain but also provide a much needed mechanism to adaptively modify the MU values of the station points in accordance to a specific change in the dose domain.« less

An Efficient Finite Element Framework to Assess Flexibility Performances of SMA Self-Expandable Carotid Artery Stents

PubMed Central

Ferraro, Mauro; Auricchio, Ferdinando; Boatti, Elisa; Scalet, Giulia; Conti, Michele; Morganti, Simone; Reali, Alessandro

2015-01-01

Computer-based simulations are nowadays widely exploited for the prediction of the mechanical behavior of different biomedical devices. In this aspect, structural finite element analyses (FEA) are currently the preferred computational tool to evaluate the stent response under bending. This work aims at developing a computational framework based on linear and higher order FEA to evaluate the flexibility of self-expandable carotid artery stents. In particular, numerical simulations involving large deformations and inelastic shape memory alloy constitutive modeling are performed, and the results suggest that the employment of higher order FEA allows accurately representing the computational domain and getting a better approximation of the solution with a widely-reduced number of degrees of freedom with respect to linear FEA. Moreover, when buckling phenomena occur, higher order FEA presents a superior capability of reproducing the nonlinear local effects related to buckling phenomena. PMID:26184329

Conical : An extended module for computing a numerically satisfactory pair of solutions of the differential equation for conical functions

NASA Astrophysics Data System (ADS)

Dunster, T. M.; Gil, A.; Segura, J.; Temme, N. M.

2017-08-01

Conical functions appear in a large number of applications in physics and engineering. In this paper we describe an extension of our module Conical (Gil et al., 2012) for the computation of conical functions. Specifically, the module includes now a routine for computing the function R-1/2+ iτ m (x) , a real-valued numerically satisfactory companion of the function P-1/2+ iτ m (x) for x > 1. In this way, a natural basis for solving Dirichlet problems bounded by conical domains is provided. The module also improves the performance of our previous algorithm for the conical function P-1/2+ iτ m (x) and it includes now the computation of the first order derivative of the function. This is also considered for the function R-1/2+ iτ m (x) in the extended algorithm.

An immersed boundary method for modeling a dirty geometry data

NASA Astrophysics Data System (ADS)

Onishi, Keiji; Tsubokura, Makoto

2017-11-01

We present a robust, fast, and low preparation cost immersed boundary method (IBM) for simulating an incompressible high Re flow around highly complex geometries. The method is achieved by the dispersion of the momentum by the axial linear projection and the approximate domain assumption satisfying the mass conservation around the wall including cells. This methodology has been verified against an analytical theory and wind tunnel experiment data. Next, we simulate the problem of flow around a rotating object and demonstrate the ability of this methodology to the moving geometry problem. This methodology provides the possibility as a method for obtaining a quick solution at a next large scale supercomputer. This research was supported by MEXT as ``Priority Issue on Post-K computer'' (Development of innovative design and production processes) and used computational resources of the K computer provided by the RIKEN Advanced Institute for Computational Science.

SIAM Conference on Parallel Processing for Scientific Computing, 4th, Chicago, IL, Dec. 11-13, 1989, Proceedings

NASA Technical Reports Server (NTRS)

Dongarra, Jack (Editor); Messina, Paul (Editor); Sorensen, Danny C. (Editor); Voigt, Robert G. (Editor)

1990-01-01

Attention is given to such topics as an evaluation of block algorithm variants in LAPACK and presents a large-grain parallel sparse system solver, a multiprocessor method for the solution of the generalized Eigenvalue problem on an interval, and a parallel QR algorithm for iterative subspace methods on the CM2. A discussion of numerical methods includes the topics of asynchronous numerical solutions of PDEs on parallel computers, parallel homotopy curve tracking on a hypercube, and solving Navier-Stokes equations on the Cedar Multi-Cluster system. A section on differential equations includes a discussion of a six-color procedure for the parallel solution of elliptic systems using the finite quadtree structure, data parallel algorithms for the finite element method, and domain decomposition methods in aerodynamics. Topics dealing with massively parallel computing include hypercube vs. 2-dimensional meshes and massively parallel computation of conservation laws. Performance and tools are also discussed.

Determinant representation of the domain-wall boundary condition partition function of a Richardson-Gaudin model containing one arbitrary spin

NASA Astrophysics Data System (ADS)

Faribault, Alexandre; Tschirhart, Hugo; Muller, Nicolas

2016-05-01

In this work we present a determinant expression for the domain-wall boundary condition partition function of rational (XXX) Richardson-Gaudin models which, in addition to N-1 spins \\frac{1}{2}, contains one arbitrarily large spin S. The proposed determinant representation is written in terms of a set of variables which, from previous work, are known to define eigenstates of the quantum integrable models belonging to this class as solutions to quadratic Bethe equations. Such a determinant can be useful numerically since systems of quadratic equations are much simpler to solve than the usual highly nonlinear Bethe equations. It can therefore offer significant gains in stability and computation speed.

Emotional textile image classification based on cross-domain convolutional sparse autoencoders with feature selection

NASA Astrophysics Data System (ADS)

Li, Zuhe; Fan, Yangyu; Liu, Weihua; Yu, Zeqi; Wang, Fengqin

2017-01-01

We aim to apply sparse autoencoder-based unsupervised feature learning to emotional semantic analysis for textile images. To tackle the problem of limited training data, we present a cross-domain feature learning scheme for emotional textile image classification using convolutional autoencoders. We further propose a correlation-analysis-based feature selection method for the weights learned by sparse autoencoders to reduce the number of features extracted from large size images. First, we randomly collect image patches on an unlabeled image dataset in the source domain and learn local features with a sparse autoencoder. We then conduct feature selection according to the correlation between different weight vectors corresponding to the autoencoder's hidden units. We finally adopt a convolutional neural network including a pooling layer to obtain global feature activations of textile images in the target domain and send these global feature vectors into logistic regression models for emotional image classification. The cross-domain unsupervised feature learning method achieves 65% to 78% average accuracy in the cross-validation experiments corresponding to eight emotional categories and performs better than conventional methods. Feature selection can reduce the computational cost of global feature extraction by about 50% while improving classification performance.

Algorithms for Efficient Computation of Transfer Functions for Large Order Flexible Systems

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.; Giesy, Daniel P.

1998-01-01

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, still-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open- and closed-loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, the present method was up to two orders of magnitude faster than a traditional method. The present method generally showed good to excellent accuracy throughout the range of test frequencies, while traditional methods gave adequate accuracy for lower frequencies, but generally deteriorated in performance at higher frequencies with worst case errors being many orders of magnitude times the correct values.

SONAR Discovers RNA-Binding Proteins from Analysis of Large-Scale Protein-Protein Interactomes.

PubMed

Brannan, Kristopher W; Jin, Wenhao; Huelga, Stephanie C; Banks, Charles A S; Gilmore, Joshua M; Florens, Laurence; Washburn, Michael P; Van Nostrand, Eric L; Pratt, Gabriel A; Schwinn, Marie K; Daniels, Danette L; Yeo, Gene W

2016-10-20

RNA metabolism is controlled by an expanding, yet incomplete, catalog of RNA-binding proteins (RBPs), many of which lack characterized RNA binding domains. Approaches to expand the RBP repertoire to discover non-canonical RBPs are currently needed. Here, HaloTag fusion pull down of 12 nuclear and cytoplasmic RBPs followed by quantitative mass spectrometry (MS) demonstrates that proteins interacting with multiple RBPs in an RNA-dependent manner are enriched for RBPs. This motivated SONAR, a computational approach that predicts RNA binding activity by analyzing large-scale affinity precipitation-MS protein-protein interactomes. Without relying on sequence or structure information, SONAR identifies 1,923 human, 489 fly, and 745 yeast RBPs, including over 100 human candidate RBPs that contain zinc finger domains. Enhanced CLIP confirms RNA binding activity and identifies transcriptome-wide RNA binding sites for SONAR-predicted RBPs, revealing unexpected RNA binding activity for disease-relevant proteins and DNA binding proteins. Copyright © 2016 Elsevier Inc. All rights reserved.

Distributed wavefront reconstruction with SABRE for real-time large scale adaptive optics control

NASA Astrophysics Data System (ADS)

Brunner, Elisabeth; de Visser, Cornelis C.; Verhaegen, Michel

2014-08-01

We present advances on Spline based ABerration REconstruction (SABRE) from (Shack-)Hartmann (SH) wavefront measurements for large-scale adaptive optics systems. SABRE locally models the wavefront with simplex B-spline basis functions on triangular partitions which are defined on the SH subaperture array. This approach allows high accuracy through the possible use of nonlinear basis functions and great adaptability to any wavefront sensor and pupil geometry. The main contribution of this paper is a distributed wavefront reconstruction method, D-SABRE, which is a 2 stage procedure based on decomposing the sensor domain into sub-domains each supporting a local SABRE model. D-SABRE greatly decreases the computational complexity of the method and removes the need for centralized reconstruction while obtaining a reconstruction accuracy for simulated E-ELT turbulences within 1% of the global method's accuracy. Further, a generalization of the methodology is proposed making direct use of SH intensity measurements which leads to an improved accuracy of the reconstruction compared to centroid algorithms using spatial gradients.

Staggered-grid finite-difference acoustic modeling with the Time-Domain Atmospheric Acoustic Propagation Suite (TDAAPS).

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

Aldridge, David Franklin; Collier, Sandra L.; Marlin, David H.

2005-05-01

This document is intended to serve as a users guide for the time-domain atmospheric acoustic propagation suite (TDAAPS) program developed as part of the Department of Defense High-Performance Modernization Office (HPCMP) Common High-Performance Computing Scalable Software Initiative (CHSSI). TDAAPS performs staggered-grid finite-difference modeling of the acoustic velocity-pressure system with the incorporation of spatially inhomogeneous winds. Wherever practical the control structure of the codes are written in C++ using an object oriented design. Sections of code where a large number of calculations are required are written in C or F77 in order to enable better compiler optimization of these sections. Themore » TDAAPS program conforms to a UNIX style calling interface. Most of the actions of the codes are controlled by adding flags to the invoking command line. This document presents a large number of examples and provides new users with the necessary background to perform acoustic modeling with TDAAPS.« less

Insights into eukaryotic DNA priming from the structure and functional interactions of the 4Fe-4S cluster domain of human DNA primase

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

Vaithiyalingam, Sivaraja; Warren, Eric M.; Eichman, Brandt F.

2010-10-19

DNA replication requires priming of DNA templates by enzymes known as primases. Although DNA primase structures are available from archaea and bacteria, the mechanism of DNA priming in higher eukaryotes remains poorly understood in large part due to the absence of the structure of the unique, highly conserved C-terminal regulatory domain of the large subunit (p58C). Here, we present the structure of this domain determined to 1.7-{angstrom} resolution by X-ray crystallography. The p58C structure reveals a novel arrangement of an evolutionarily conserved 4Fe-4S cluster buried deeply within the protein core and is not similar to any known protein structure. Analysismore » of the binding of DNA to p58C by fluorescence anisotropy measurements revealed a strong preference for ss/dsDNA junction substrates. This approach was combined with site-directed mutagenesis to confirm that the binding of DNA occurs to a distinctively basic surface on p58C. A specific interaction of p58C with the C-terminal domain of the intermediate subunit of replication protein A (RPA32C) was identified and characterized by isothermal titration calorimetry and NMR. Restraints from NMR experiments were used to drive computational docking of the two domains and generate a model of the p58C-RPA32C complex. Together, our results explain functional defects in human DNA primase mutants and provide insights into primosome loading on RPA-coated ssDNA and regulation of primase activity.« less

Characterizing Cognitive Performance in a Large Longitudinal Study of Aging with Computerized Semantic Indices of Verbal Fluency

PubMed Central

Pakhomov, Serguei VS; Eberly, Lynn; Knopman, David

2016-01-01

A computational approach for estimating several indices of performance on the animal category verbal fluency task was validated, and examined in a large longitudinal study of aging. The performance indices included the traditional verbal fluency score, size of semantic clusters, density of repeated words, as well as measures of semantic and lexical diversity. Change over time in these measures was modeled using mixed effects regression in several groups of participants, including those that remained cognitively normal throughout the study (CN) and those that were diagnosed with mild cognitive impairment (MCI) or Alzheimer’s disease (AD) dementia at some point subsequent to the baseline visit. The results of the study show that, with the exception of mean cluster size, the indices showed significantly greater declines in the MCI and AD dementia groups as compared to CN participants. Examination of associations between the indices and cognitive domains of memory, attention and visuospatial functioning showed that the traditional verbal fluency scores were associated with declines in all three domains, whereas semantic and lexical diversity measures were associated with declines only in the visuospatial domain. Baseline repetition density was associated with declines in memory and visuospatial domains. Examination of lexical and semantic diversity measures in subgroups with high vs. low attention scores (but normal functioning in other domains) showed that the performance of individuals with low attention was influenced more by word frequency rather than strength of semantic relatedness between words. These findings suggest that various automatically semantic indices may be used to examine various aspects of cognitive performance affected by dementia. PMID:27245645

Domain fusion analysis by applying relational algebra to protein sequence and domain databases

PubMed Central

Truong, Kevin; Ikura, Mitsuhiko

2003-01-01

Background Domain fusion analysis is a useful method to predict functionally linked proteins that may be involved in direct protein-protein interactions or in the same metabolic or signaling pathway. As separate domain databases like BLOCKS, PROSITE, Pfam, SMART, PRINTS-S, ProDom, TIGRFAMs, and amalgamated domain databases like InterPro continue to grow in size and quality, a computational method to perform domain fusion analysis that leverages on these efforts will become increasingly powerful. Results This paper proposes a computational method employing relational algebra to find domain fusions in protein sequence databases. The feasibility of this method was illustrated on the SWISS-PROT+TrEMBL sequence database using domain predictions from the Pfam HMM (hidden Markov model) database. We identified 235 and 189 putative functionally linked protein partners in H. sapiens and S. cerevisiae, respectively. From scientific literature, we were able to confirm many of these functional linkages, while the remainder offer testable experimental hypothesis. Results can be viewed at . Conclusion As the analysis can be computed quickly on any relational database that supports standard SQL (structured query language), it can be dynamically updated along with the sequence and domain databases, thereby improving the quality of predictions over time. PMID:12734020

FOLD-EM: automated fold recognition in medium- and low-resolution (4-15 Å) electron density maps.

PubMed

Saha, Mitul; Morais, Marc C

2012-12-15

Owing to the size and complexity of large multi-component biological assemblies, the most tractable approach to determining their atomic structure is often to fit high-resolution radiographic or nuclear magnetic resonance structures of isolated components into lower resolution electron density maps of the larger assembly obtained using cryo-electron microscopy (cryo-EM). This hybrid approach to structure determination requires that an atomic resolution structure of each component, or a suitable homolog, is available. If neither is available, then the amount of structural information regarding that component is limited by the resolution of the cryo-EM map. However, even if a suitable homolog cannot be identified using sequence analysis, a search for structural homologs should still be performed because structural homology often persists throughout evolution even when sequence homology is undetectable, As macromolecules can often be described as a collection of independently folded domains, one way of searching for structural homologs would be to systematically fit representative domain structures from a protein domain database into the medium/low resolution cryo-EM map and return the best fits. Taken together, the best fitting non-overlapping structures would constitute a 'mosaic' backbone model of the assembly that could aid map interpretation and illuminate biological function. Using the computational principles of the Scale-Invariant Feature Transform (SIFT), we have developed FOLD-EM-a computational tool that can identify folded macromolecular domains in medium to low resolution (4-15 Å) electron density maps and return a model of the constituent polypeptides in a fully automated fashion. As a by-product, FOLD-EM can also do flexible multi-domain fitting that may provide insight into conformational changes that occur in macromolecular assemblies.

Domain-averaged snow depth over complex terrain from flat field measurements

NASA Astrophysics Data System (ADS)

Helbig, Nora; van Herwijnen, Alec

2017-04-01

Snow depth is an important parameter for a variety of coarse-scale models and applications, such as hydrological forecasting. Since high-resolution snow cover models are computational expensive, simplified snow models are often used. Ground measured snow depth at single stations provide a chance for snow depth data assimilation to improve coarse-scale model forecasts. Snow depth is however commonly recorded at so-called flat fields, often in large measurement networks. While these ground measurement networks provide a wealth of information, various studies questioned the representativity of such flat field snow depth measurements for the surrounding topography. We developed two parameterizations to compute domain-averaged snow depth for coarse model grid cells over complex topography using easy to derive topographic parameters. To derive the two parameterizations we performed a scale dependent analysis for domain sizes ranging from 50m to 3km using highly-resolved snow depth maps at the peak of winter from two distinct climatic regions in Switzerland and in the Spanish Pyrenees. The first, simpler parameterization uses a commonly applied linear lapse rate. For the second parameterization, we first removed the obvious elevation gradient in mean snow depth, which revealed an additional correlation with the subgrid sky view factor. We evaluated domain-averaged snow depth derived with both parameterizations using flat field measurements nearby with the domain-averaged highly-resolved snow depth. This revealed an overall improved performance for the parameterization combining a power law elevation trend scaled with the subgrid parameterized sky view factor. We therefore suggest the parameterization could be used to assimilate flat field snow depth into coarse-scale snow model frameworks in order to improve coarse-scale snow depth estimates over complex topography.

Domain Adaptation for Alzheimer’s Disease Diagnostics

PubMed Central

Wachinger, Christian; Reuter, Martin

2016-01-01

With the increasing prevalence of Alzheimer’s disease, research focuses on the early computer-aided diagnosis of dementia with the goal to understand the disease process, determine risk and preserving factors, and explore preventive therapies. By now, large amounts of data from multi-site studies have been made available for developing, training, and evaluating automated classifiers. Yet, their translation to the clinic remains challenging, in part due to their limited generalizability across different datasets. In this work, we describe a compact classification approach that mitigates overfitting by regularizing the multinomial regression with the mixed ℓ1/ℓ2 norm. We combine volume, thickness, and anatomical shape features from MRI scans to characterize neuroanatomy for the three-class classification of Alzheimer’s disease, mild cognitive impairment and healthy controls. We demonstrate high classification accuracy via independent evaluation within the scope of the CADDementia challenge. We, furthermore, demonstrate that variations between source and target datasets can substantially influence classification accuracy. The main contribution of this work addresses this problem by proposing an approach for supervised domain adaptation based on instance weighting. Integration of this method into our classifier allows us to assess different strategies for domain adaptation. Our results demonstrate (i) that training on only the target training set yields better results than the naïve combination (union) of source and target training sets, and (ii) that domain adaptation with instance weighting yields the best classification results, especially if only a small training component of the target dataset is available. These insights imply that successful deployment of systems for computer-aided diagnostics to the clinic depends not only on accurate classifiers that avoid overfitting, but also on a dedicated domain adaptation strategy. PMID:27262241

Further development of the dynamic gas temperature measurement system. Volume 2: Computer program user's manual

NASA Technical Reports Server (NTRS)

Stocks, Dana R.

1986-01-01

The Dynamic Gas Temperature Measurement System compensation software accepts digitized data from two different diameter thermocouples and computes a compensated frequency response spectrum for one of the thermocouples. Detailed discussions of the physical system, analytical model, and computer software are presented in this volume and in Volume 1 of this report under Task 3. Computer program software restrictions and test cases are also presented. Compensated and uncompensated data may be presented in either the time or frequency domain. Time domain data are presented as instantaneous temperature vs time. Frequency domain data may be presented in several forms such as power spectral density vs frequency.

Polyvalent Proteins, a Pervasive Theme in the Intergenomic Biological Conflicts of Bacteriophages and Conjugative Elements

PubMed Central

Iyer, Lakshminarayan M.; Burroughs, A. Maxwell; Anand, Swadha; de Souza, Robson F.

2017-01-01

ABSTRACT Intense biological conflicts between prokaryotic genomes and their genomic parasites have resulted in an arms race in terms of the molecular “weaponry” deployed on both sides. Using a recursive computational approach, we uncovered a remarkable class of multidomain proteins with 2 to 15 domains in the same polypeptide deployed by viruses and plasmids in such conflicts. Domain architectures and genomic contexts indicate that they are part of a widespread conflict strategy involving proteins injected into the host cell along with parasite DNA during the earliest phase of infection. Their unique feature is the combination of domains with highly disparate biochemical activities in the same polypeptide; accordingly, we term them polyvalent proteins. Of the 131 domains in polyvalent proteins, a large fraction are enzymatic domains predicted to modify proteins, target nucleic acids, alter nucleotide signaling/metabolism, and attack peptidoglycan or cytoskeletal components. They further contain nucleic acid-binding domains, virion structural domains, and 40 novel uncharacterized domains. Analysis of their architectural network reveals both pervasive common themes and specialized strategies for conjugative elements and plasmids or (pro)phages. The themes include likely processing of multidomain polypeptides by zincin-like metallopeptidases and mechanisms to counter restriction or CRISPR/Cas systems and jump-start transcription or replication. DNA-binding domains acquired by eukaryotes from such systems have been reused in XPC/RAD4-dependent DNA repair and mitochondrial genome replication in kinetoplastids. Characterization of the novel domains discovered here, such as RNases and peptidases, are likely to aid in the development of new reagents and elucidation of the spread of antibiotic resistance. IMPORTANCE This is the first report of the widespread presence of large proteins, termed polyvalent proteins, predicted to be transmitted by genomic parasites such as conjugative elements, plasmids, and phages during the initial phase of infection along with their DNA. They are typified by the presence of multiple domains with disparate activities combined in the same protein. While some of these domains are predicted to assist the invasive element in replication, transcription, or protection of their DNA, several are likely to target various host defense systems or modify the host to favor the parasite's life cycle. Notably, DNA-binding domains from these systems have been transferred to eukaryotes, where they have been incorporated into DNA repair and mitochondrial genome replication systems. PMID:28559295

Determining mode excitations of vacuum electronics devices via three-dimensional simulations using the SOS code

NASA Technical Reports Server (NTRS)

Warren, Gary

1988-01-01

The SOS code is used to compute the resonance modes (frequency-domain information) of sample devices and separately to compute the transient behavior of the same devices. A code, DOT, is created to compute appropriate dot products of the time-domain and frequency-domain results. The transient behavior of individual modes in the device is then plotted. Modes in a coupled-cavity traveling-wave tube (CCTWT) section excited beam in separate simulations are analyzed. Mode energy vs. time and mode phase vs. time are computed and it is determined whether the transient waves are forward or backward waves for each case. Finally, the hot-test mode frequencies of the CCTWT section are computed.

Neuropsychological profile in adult schizophrenia measured with the CMINDS.

PubMed

van Erp, Theo G M; Preda, Adrian; Turner, Jessica A; Callahan, Shawn; Calhoun, Vince D; Bustillo, Juan R; Lim, Kelvin O; Mueller, Bryon; Brown, Gregory G; Vaidya, Jatin G; McEwen, Sarah; Belger, Aysenil; Voyvodic, James; Mathalon, Daniel H; Nguyen, Dana; Ford, Judith M; Potkin, Steven G

2015-12-30

Schizophrenia neurocognitive domain profiles are predominantly based on paper-and-pencil batteries. This study presents the first schizophrenia domain profile based on the Computerized Multiphasic Interactive Neurocognitive System (CMINDS(®)). Neurocognitive domain z-scores were computed from computerized neuropsychological tests, similar to those in the Measurement and Treatment Research to Improve Cognition in Schizophrenia Consensus Cognitive Battery (MCCB), administered to 175 patients with schizophrenia and 169 demographically similar healthy volunteers. The schizophrenia domain profile order by effect size was Speed of Processing (d=-1.14), Attention/Vigilance (d=-1.04), Working Memory (d=-1.03), Verbal Learning (d=-1.02), Visual Learning (d=-0.91), and Reasoning/Problem Solving (d=-0.67). There were no significant group by sex interactions, but overall women, compared to men, showed advantages on Attention/Vigilance, Verbal Learning, and Visual Learning compared to Reasoning/Problem Solving on which men showed an advantage over women. The CMINDS can readily be employed in the assessment of cognitive deficits in neuropsychiatric disorders; particularly in large-scale studies that may benefit most from electronic data capture. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Parallel adaptive wavelet collocation method for PDEs

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

Nejadmalayeri, Alireza, E-mail: Alireza.Nejadmalayeri@gmail.com; Vezolainen, Alexei, E-mail: Alexei.Vezolainen@Colorado.edu; Brown-Dymkoski, Eric, E-mail: Eric.Browndymkoski@Colorado.edu

2015-10-01

A parallel adaptive wavelet collocation method for solving a large class of Partial Differential Equations is presented. The parallelization is achieved by developing an asynchronous parallel wavelet transform, which allows one to perform parallel wavelet transform and derivative calculations with only one data synchronization at the highest level of resolution. The data are stored using tree-like structure with tree roots starting at a priori defined level of resolution. Both static and dynamic domain partitioning approaches are developed. For the dynamic domain partitioning, trees are considered to be the minimum quanta of data to be migrated between the processes. This allowsmore » fully automated and efficient handling of non-simply connected partitioning of a computational domain. Dynamic load balancing is achieved via domain repartitioning during the grid adaptation step and reassigning trees to the appropriate processes to ensure approximately the same number of grid points on each process. The parallel efficiency of the approach is discussed based on parallel adaptive wavelet-based Coherent Vortex Simulations of homogeneous turbulence with linear forcing at effective non-adaptive resolutions up to 2048{sup 3} using as many as 2048 CPU cores.« less

Large-Signal Lyapunov-Based Stability Analysis of DC/AC Inverters and Inverter-Based Microgrids

NASA Astrophysics Data System (ADS)

Kabalan, Mahmoud

Microgrid stability studies have been largely based on small-signal linearization techniques. However, the validity and magnitude of the linearization domain is limited to small perturbations. Thus, there is a need to examine microgrids with large-signal nonlinear techniques to fully understand and examine their stability. Large-signal stability analysis can be accomplished by Lyapunov-based mathematical methods. These Lyapunov methods estimate the domain of asymptotic stability of the studied system. A survey of Lyapunov-based large-signal stability studies showed that few large-signal studies have been completed on either individual systems (dc/ac inverters, dc/dc rectifiers, etc.) or microgrids. The research presented in this thesis addresses the large-signal stability of droop-controlled dc/ac inverters and inverter-based microgrids. Dc/ac power electronic inverters allow microgrids to be technically feasible. Thus, as a prelude to examining the stability of microgrids, the research presented in Chapter 3 analyzes the stability of inverters. First, the 13 th order large-signal nonlinear model of a droop-controlled dc/ac inverter connected to an infinite bus is presented. The singular perturbation method is used to decompose the nonlinear model into 11th, 9th, 7th, 5th, 3rd and 1st order models. Each model ignores certain control or structural components of the full order model. The aim of the study is to understand the accuracy and validity of the reduced order models in replicating the performance of the full order nonlinear model. The performance of each model is studied in three different areas: time domain simulations, Lyapunov's indirect method and domain of attraction estimation. The work aims to present the best model to use in each of the three domains of study. Results show that certain reduced order models are capable of accurately reproducing the performance of the full order model while others can be used to gain insights into those three areas of study. This will enable future studies to save computational effort and produce the most accurate results according to the needs of the study being performed. Moreover, the effect of grid (line) impedance on the accuracy of droop control is explored using the 5th order model. Simulation results show that traditional droop control is valid up to R/X line impedance value of 2. Furthermore, the 3rd order nonlinear model improves the currently available inverter-infinite bus models by accounting for grid impedance, active power-frequency droop and reactive power-voltage droop. Results show the 3rd order model's ability to account for voltage and reactive power changes during a transient event. Finally, the large-signal Lyapunov-based stability analysis is completed for a 3 bus microgrid system (made up of 2 inverters and 1 linear load). The thesis provides a systematic state space large-signal nonlinear mathematical modeling method of inverter-based microgrids. The inverters include the dc-side dynamics associated with dc sources. The mathematical model is then used to estimate the domain of asymptotic stability of the 3 bus microgrid. The three bus microgrid system was used as a case study to highlight the design and optimization capability of a large-signal-based approach. The study explores the effect of system component sizing, load transient and generation variations on the asymptotic stability of the microgrid. Essentially, this advancement gives microgrid designers and engineers the ability to manipulate the domain of asymptotic stability depending on performance requirements. Especially important, this research was able to couple the domain of asymptotic stability of the ac microgrid with that of the dc side voltage source. Time domain simulations were used to demonstrate the mathematical nonlinear analysis results.

Nesting large-eddy simulations within mesoscale simulations for wind energy applications

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

Lundquist, J K; Mirocha, J D; Chow, F K

2008-09-08

With increasing demand for more accurate atmospheric simulations for wind turbine micrositing, for operational wind power forecasting, and for more reliable turbine design, simulations of atmospheric flow with resolution of tens of meters or higher are required. These time-dependent large-eddy simulations (LES), which resolve individual atmospheric eddies on length scales smaller than turbine blades and account for complex terrain, are possible with a range of commercial and open-source software, including the Weather Research and Forecasting (WRF) model. In addition to 'local' sources of turbulence within an LES domain, changing weather conditions outside the domain can also affect flow, suggesting thatmore » a mesoscale model provide boundary conditions to the large-eddy simulations. Nesting a large-eddy simulation within a mesoscale model requires nuanced representations of turbulence. Our group has improved the Weather and Research Forecasting model's (WRF) LES capability by implementing the Nonlinear Backscatter and Anisotropy (NBA) subfilter stress model following Kosovic (1997) and an explicit filtering and reconstruction technique to compute the Resolvable Subfilter-Scale (RSFS) stresses (following Chow et al, 2005). We have also implemented an immersed boundary method (IBM) in WRF to accommodate complex terrain. These new models improve WRF's LES capabilities over complex terrain and in stable atmospheric conditions. We demonstrate approaches to nesting LES within a mesoscale simulation for farms of wind turbines in hilly regions. Results are sensitive to the nesting method, indicating that care must be taken to provide appropriate boundary conditions, and to allow adequate spin-up of turbulence in the LES domain.« less

Distributed Kalman filtering compared to Fourier domain preconditioned conjugate gradient for laser guide star tomography on extremely large telescopes.

PubMed

Gilles, Luc; Massioni, Paolo; Kulcsár, Caroline; Raynaud, Henri-François; Ellerbroek, Brent

2013-05-01

This paper discusses the performance and cost of two computationally efficient Fourier-based tomographic wavefront reconstruction algorithms for wide-field laser guide star (LGS) adaptive optics (AO). The first algorithm is the iterative Fourier domain preconditioned conjugate gradient (FDPCG) algorithm developed by Yang et al. [Appl. Opt.45, 5281 (2006)], combined with pseudo-open-loop control (POLC). FDPCG's computational cost is proportional to N log(N), where N denotes the dimensionality of the tomography problem. The second algorithm is the distributed Kalman filter (DKF) developed by Massioni et al. [J. Opt. Soc. Am. A28, 2298 (2011)], which is a noniterative spatially invariant controller. When implemented in the Fourier domain, DKF's cost is also proportional to N log(N). Both algorithms are capable of estimating spatial frequency components of the residual phase beyond the wavefront sensor (WFS) cutoff frequency thanks to regularization, thereby reducing WFS spatial aliasing at the expense of more computations. We present performance and cost analyses for the LGS multiconjugate AO system under design for the Thirty Meter Telescope, as well as DKF's sensitivity to uncertainties in wind profile prior information. We found that, provided the wind profile is known to better than 10% wind speed accuracy and 20 deg wind direction accuracy, DKF, despite its spatial invariance assumptions, delivers a significantly reduced wavefront error compared to the static FDPCG minimum variance estimator combined with POLC. Due to its nonsequential nature and high degree of parallelism, DKF is particularly well suited for real-time implementation on inexpensive off-the-shelf graphics processing units.

ELEFANT: a user-friendly multipurpose geodynamics code

NASA Astrophysics Data System (ADS)

Thieulot, C.

2014-07-01

A new finite element code for the solution of the Stokes and heat transport equations is presented. It has purposely been designed to address geological flow problems in two and three dimensions at crustal and lithospheric scales. The code relies on the Marker-in-Cell technique and Lagrangian markers are used to track materials in the simulation domain which allows recording of the integrated history of deformation; their (number) density is variable and dynamically adapted. A variety of rheologies has been implemented including nonlinear thermally activated dislocation and diffusion creep and brittle (or plastic) frictional models. The code is built on the Arbitrary Lagrangian Eulerian kinematic description: the computational grid deforms vertically and allows for a true free surface while the computational domain remains of constant width in the horizontal direction. The solution to the large system of algebraic equations resulting from the finite element discretisation and linearisation of the set of coupled partial differential equations to be solved is obtained by means of the efficient parallel direct solver MUMPS whose performance is thoroughly tested, or by means of the WISMP and AGMG iterative solvers. The code accuracy is assessed by means of many geodynamically relevant benchmark experiments which highlight specific features or algorithms, e.g., the implementation of the free surface stabilisation algorithm, the (visco-)plastic rheology implementation, the temperature advection, the capacity of the code to handle large viscosity contrasts. A two-dimensional application to salt tectonics presented as case study illustrates the potential of the code to model large scale high resolution thermo-mechanically coupled free surface flows.

Interior Noise Predictions in the Preliminary Design of the Large Civil Tiltrotor (LCTR2)

NASA Technical Reports Server (NTRS)

Grosveld, Ferdinand W.; Cabell, Randolph H.; Boyd, David D.

2013-01-01

A prediction scheme was established to compute sound pressure levels in the interior of a simplified cabin model of the second generation Large Civil Tiltrotor (LCTR2) during cruise conditions, while being excited by turbulent boundary layer flow over the fuselage, or by tiltrotor blade loading and thickness noise. Finite element models of the cabin structure, interior acoustic space, and acoustically absorbent (poro-elastic) materials in the fuselage were generated and combined into a coupled structural-acoustic model. Fluctuating power spectral densities were computed according to the Efimtsov turbulent boundary layer excitation model. Noise associated with the tiltrotor blades was predicted in the time domain as fluctuating surface pressures and converted to power spectral densities at the fuselage skin finite element nodes. A hybrid finite element (FE) approach was used to compute the low frequency acoustic cabin response over the frequency range 6-141 Hz with a 1 Hz bandwidth, and the Statistical Energy Analysis (SEA) approach was used to predict the interior noise for the 125-8000 Hz one-third octave bands.

How many flux towers are enough? How tall is a tower tall enough? How elaborate a scaling is scaling enough?

NASA Astrophysics Data System (ADS)

Xu, K.; Sühring, M.; Metzger, S.; Desai, A. R.

2017-12-01

Most eddy covariance (EC) flux towers suffer from footprint bias. This footprint not only varies rapidly in time, but is smaller than the resolution of most earth system models, leading to a systemic scale mismatch in model-data comparison. Previous studies have suggested this problem can be mitigated (1) with multiple towers, (2) by building a taller tower with a large flux footprint, and (3) by applying advanced scaling methods. Here we ask: (1) How many flux towers are needed to sufficiently sample the flux mean and variation across an Earth system model domain? (2) How tall is tall enough for a single tower to represent the Earth system model domain? (3) Can we reduce the requirements derived from the first two questions with advanced scaling methods? We test these questions with output from large eddy simulations (LES) and application of the environmental response function (ERF) upscaling method. PALM LES (Maronga et al. 2015) was set up over a domain of 12 km x 16 km x 1.8 km at 7 m spatial resolution and produced 5 hours of output at a time step of 0.3 s. The surface Bowen ratio alternated between 0.2 and 1 among a series of 3 km wide stripe-like surface patches, with horizontal wind perpendicular to the surface heterogeneity. A total of 384 virtual towers were arranged on a regular grid across the LES domain, recording EC observations at 18 vertical levels. We use increasing height of a virtual flux tower and increasing numbers of virtual flux towers in the domain to compute energy fluxes. Initial results show a large (>25) number of towers is needed sufficiently sample the mean domain energy flux. When the ERF upscaling method was applied to the virtual towers in the LES environment, we were able to map fluxes over the domain to within 20% precision with a significantly smaller number of towers. This was achieved by relating sub-hourly turbulent fluxes to meteorological forcings and surface properties. These results demonstrate how advanced scaling techniques can decrease the number of towers, and thus experimental expense, required for domain-scaling over heterogeneous surface.

Time-domain finite elements in optimal control with application to launch-vehicle guidance. PhD. Thesis

NASA Technical Reports Server (NTRS)

Bless, Robert R.

1991-01-01

A time-domain finite element method is developed for optimal control problems. The theory derived is general enough to handle a large class of problems including optimal control problems that are continuous in the states and controls, problems with discontinuities in the states and/or system equations, problems with control inequality constraints, problems with state inequality constraints, or problems involving any combination of the above. The theory is developed in such a way that no numerical quadrature is necessary regardless of the degree of nonlinearity in the equations. Also, the same shape functions may be employed for every problem because all strong boundary conditions are transformed into natural or weak boundary conditions. In addition, the resulting nonlinear algebraic equations are very sparse. Use of sparse matrix solvers allows for the rapid and accurate solution of very difficult optimization problems. The formulation is applied to launch-vehicle trajectory optimization problems, and results show that real-time optimal guidance is realizable with this method. Finally, a general problem solving environment is created for solving a large class of optimal control problems. The algorithm uses both FORTRAN and a symbolic computation program to solve problems with a minimum of user interaction. The use of symbolic computation eliminates the need for user-written subroutines which greatly reduces the setup time for solving problems.

Uncertainty propagation in orbital mechanics via tensor decomposition

NASA Astrophysics Data System (ADS)

Sun, Yifei; Kumar, Mrinal

2016-03-01

Uncertainty forecasting in orbital mechanics is an essential but difficult task, primarily because the underlying Fokker-Planck equation (FPE) is defined on a relatively high dimensional (6-D) state-space and is driven by the nonlinear perturbed Keplerian dynamics. In addition, an enormously large solution domain is required for numerical solution of this FPE (e.g. encompassing the entire orbit in the x-y-z subspace), of which the state probability density function (pdf) occupies a tiny fraction at any given time. This coupling of large size, high dimensionality and nonlinearity makes for a formidable computational task, and has caused the FPE for orbital uncertainty propagation to remain an unsolved problem. To the best of the authors' knowledge, this paper presents the first successful direct solution of the FPE for perturbed Keplerian mechanics. To tackle the dimensionality issue, the time-varying state pdf is approximated in the CANDECOMP/PARAFAC decomposition tensor form where all the six spatial dimensions as well as the time dimension are separated from one other. The pdf approximation for all times is obtained simultaneously via the alternating least squares algorithm. Chebyshev spectral differentiation is employed for discretization on account of its spectral ("super-fast") convergence rate. To facilitate the tensor decomposition and control the solution domain size, system dynamics is expressed using spherical coordinates in a noninertial reference frame. Numerical results obtained on a regular personal computer are compared with Monte Carlo simulations.

A prototype system based on visual interactive SDM called VGC

NASA Astrophysics Data System (ADS)

Jia, Zelu; Liu, Yaolin; Liu, Yanfang

2009-10-01

In many application domains, data is collected and referenced by its geo-spatial location. Spatial data mining, or the discovery of interesting patterns in such databases, is an important capability in the development of database systems. Spatial data mining recently emerges from a number of real applications, such as real-estate marketing, urban planning, weather forecasting, medical image analysis, road traffic accident analysis, etc. It demands for efficient solutions for many new, expensive, and complicated problems. For spatial data mining of large data sets to be effective, it is also important to include humans in the data exploration process and combine their flexibility, creativity, and general knowledge with the enormous storage capacity and computational power of today's computers. Visual spatial data mining applies human visual perception to the exploration of large data sets. Presenting data in an interactive, graphical form often fosters new insights, encouraging the information and validation of new hypotheses to the end of better problem-solving and gaining deeper domain knowledge. In this paper a visual interactive spatial data mining prototype system (visual geo-classify) based on VC++6.0 and MapObject2.0 are designed and developed, the basic algorithms of the spatial data mining is used decision tree and Bayesian networks, and data classify are used training and learning and the integration of the two to realize. The result indicates it's a practical and extensible visual interactive spatial data mining tool.

Computational study of scattering of a zero-order Bessel beam by large nonspherical homogeneous particles with the multilevel fast multipole algorithm

NASA Astrophysics Data System (ADS)

Yang, Minglin; Wu, Yueqian; Sheng, Xinqing; Ren, Kuan Fang

2017-12-01

Computation of scattering of shaped beams by large nonspherical particles is a challenge in both optics and electromagnetics domains since it concerns many research fields. In this paper, we report our new progress in the numerical computation of the scattering diagrams. Our algorithm permits to calculate the scattering of a particle of size as large as 110 wavelengths or 700 in size parameter. The particle can be transparent or absorbing of arbitrary shape, smooth or with a sharp surface, such as the Chebyshev particles or ice crystals. To illustrate the capacity of the algorithm, a zero order Bessel beam is taken as the incident beam, and the scattering of ellipsoidal particles and Chebyshev particles are taken as examples. Some special phenomena have been revealed and examined. The scattering problem is formulated with the combined tangential formulation and solved iteratively with the aid of the multilevel fast multipole algorithm, which is well parallelized with the message passing interface on the distributed memory computer platform using the hybrid partitioning strategy. The numerical predictions are compared with the results of the rigorous method for a spherical particle to validate the accuracy of the approach. The scattering diagrams of large ellipsoidal particles with various parameters are examined. The effect of aspect ratios, as well as half-cone angle of the incident zero-order Bessel beam and the off-axis distance on scattered intensity, is studied. Scattering by asymmetry Chebyshev particle with size parameter larger than 700 is also given to show the capability of the method for computing scattering by arbitrary shaped particles.

Time-domain wavefield reconstruction inversion

NASA Astrophysics Data System (ADS)

Li, Zhen-Chun; Lin, Yu-Zhao; Zhang, Kai; Li, Yuan-Yuan; Yu, Zhen-Nan

2017-12-01

Wavefield reconstruction inversion (WRI) is an improved full waveform inversion theory that has been proposed in recent years. WRI method expands the searching space by introducing the wave equation into the objective function and reconstructing the wavefield to update model parameters, thereby improving the computing efficiency and mitigating the influence of the local minimum. However, frequency-domain WRI is difficult to apply to real seismic data because of the high computational memory demand and requirement of time-frequency transformation with additional computational costs. In this paper, wavefield reconstruction inversion theory is extended into the time domain, the augmented wave equation of WRI is derived in the time domain, and the model gradient is modified according to the numerical test with anomalies. The examples of synthetic data illustrate the accuracy of time-domain WRI and the low dependency of WRI on low-frequency information.

Exploring quantum computing application to satellite data assimilation

NASA Astrophysics Data System (ADS)

Cheung, S.; Zhang, S. Q.

2015-12-01

This is an exploring work on potential application of quantum computing to a scientific data optimization problem. On classical computational platforms, the physical domain of a satellite data assimilation problem is represented by a discrete variable transform, and classical minimization algorithms are employed to find optimal solution of the analysis cost function. The computation becomes intensive and time-consuming when the problem involves large number of variables and data. The new quantum computer opens a very different approach both in conceptual programming and in hardware architecture for solving optimization problem. In order to explore if we can utilize the quantum computing machine architecture, we formulate a satellite data assimilation experimental case in the form of quadratic programming optimization problem. We find a transformation of the problem to map it into Quadratic Unconstrained Binary Optimization (QUBO) framework. Binary Wavelet Transform (BWT) will be applied to the data assimilation variables for its invertible decomposition and all calculations in BWT are performed by Boolean operations. The transformed problem will be experimented as to solve for a solution of QUBO instances defined on Chimera graphs of the quantum computer.

Alteration of the C-terminal ligand specificity of the erbin PDZ domain by allosteric mutational effects.

PubMed

Murciano-Calles, Javier; McLaughlin, Megan E; Erijman, Ariel; Hooda, Yogesh; Chakravorty, Nishant; Martinez, Jose C; Shifman, Julia M; Sidhu, Sachdev S

2014-10-23

Modulation of protein binding specificity is important for basic biology and for applied science. Here we explore how binding specificity is conveyed in PDZ (postsynaptic density protein-95/discs large/zonula occludens-1) domains, small interaction modules that recognize various proteins by binding to an extended C terminus. Our goal was to engineer variants of the Erbin PDZ domain with altered specificity for the most C-terminal position (position 0) where a Val is strongly preferred by the wild-type domain. We constructed a library of PDZ domains by randomizing residues in direct contact with position 0 and in a loop that is close to but does not contact position 0. We used phage display to select for PDZ variants that bind to 19 peptide ligands differing only at position 0. To verify that each obtained PDZ domain exhibited the correct binding specificity, we selected peptide ligands for each domain. Despite intensive efforts, we were only able to evolve Erbin PDZ domain variants with selectivity for the aliphatic C-terminal side chains Val, Ile and Leu. Interestingly, many PDZ domains with these three distinct specificities contained identical amino acids at positions that directly contact position 0 but differed in the loop that does not contact position 0. Computational modeling of the selected PDZ domains shows how slight conformational changes in the loop region propagate to the binding site and result in different binding specificities. Our results demonstrate that second-sphere residues could be crucial in determining protein binding specificity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Modeling the evolution of protein domain architectures using maximum parsimony.

PubMed

Fong, Jessica H; Geer, Lewis Y; Panchenko, Anna R; Bryant, Stephen H

2007-02-09

Domains are basic evolutionary units of proteins and most proteins have more than one domain. Advances in domain modeling and collection are making it possible to annotate a large fraction of known protein sequences by a linear ordering of their domains, yielding their architecture. Protein domain architectures link evolutionarily related proteins and underscore their shared functions. Here, we attempt to better understand this association by identifying the evolutionary pathways by which extant architectures may have evolved. We propose a model of evolution in which architectures arise through rearrangements of inferred precursor architectures and acquisition of new domains. These pathways are ranked using a parsimony principle, whereby scenarios requiring the fewest number of independent recombination events, namely fission and fusion operations, are assumed to be more likely. Using a data set of domain architectures present in 159 proteomes that represent all three major branches of the tree of life allows us to estimate the history of over 85% of all architectures in the sequence database. We find that the distribution of rearrangement classes is robust with respect to alternative parsimony rules for inferring the presence of precursor architectures in ancestral species. Analyzing the most parsimonious pathways, we find 87% of architectures to gain complexity over time through simple changes, among which fusion events account for 5.6 times as many architectures as fission. Our results may be used to compute domain architecture similarities, for example, based on the number of historical recombination events separating them. Domain architecture "neighbors" identified in this way may lead to new insights about the evolution of protein function.

Modeling the Evolution of Protein Domain Architectures Using Maximum Parsimony

PubMed Central

Fong, Jessica H.; Geer, Lewis Y.; Panchenko, Anna R.; Bryant, Stephen H.

2007-01-01

Domains are basic evolutionary units of proteins and most proteins have more than one domain. Advances in domain modeling and collection are making it possible to annotate a large fraction of known protein sequences by a linear ordering of their domains, yielding their architecture. Protein domain architectures link evolutionarily related proteins and underscore their shared functions. Here, we attempt to better understand this association by identifying the evolutionary pathways by which extant architectures may have evolved. We propose a model of evolution in which architectures arise through rearrangements of inferred precursor architectures and acquisition of new domains. These pathways are ranked using a parsimony principle, whereby scenarios requiring the fewest number of independent recombination events, namely fission and fusion operations, are assumed to be more likely. Using a data set of domain architectures present in 159 proteomes that represent all three major branches of the tree of life allows us to estimate the history of over 85% of all architectures in the sequence database. We find that the distribution of rearrangement classes is robust with respect to alternative parsimony rules for inferring the presence of precursor architectures in ancestral species. Analyzing the most parsimonious pathways, we find 87% of architectures to gain complexity over time through simple changes, among which fusion events account for 5.6 times as many architectures as fission. Our results may be used to compute domain architecture similarities, for example, based on the number of historical recombination events separating them. Domain architecture “neighbors” identified in this way may lead to new insights about the evolution of protein function. PMID:17166515

Large scale simulation of liquid water transport in a gas diffusion layer of polymer electrolyte membrane fuel cells using the lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Sakaida, Satoshi; Tabe, Yutaka; Chikahisa, Takemi

2017-09-01

A method for the large-scale simulation with the lattice Boltzmann method (LBM) is proposed for liquid water movement in a gas diffusion layer (GDL) of polymer electrolyte membrane fuel cells. The LBM is able to analyze two-phase flows in complex structures, however the simulation domain is limited due to heavy computational loads. This study investigates a variety means to reduce computational loads and increase the simulation areas. One is applying an LBM treating two-phases as having the same density, together with keeping numerical stability with large time steps. The applicability of this approach is confirmed by comparing the results with rigorous simulations using actual density. The second is establishing the maximum limit of the Capillary number that maintains flow patterns similar to the precise simulation; this is attempted as the computational load is inversely proportional to the Capillary number. The results show that the Capillary number can be increased to 3.0 × 10-3, where the actual operation corresponds to Ca = 10-5∼10-8. The limit is also investigated experimentally using an enlarged scale model satisfying similarity conditions for the flow. Finally, a demonstration is made of the effects of pore uniformity in GDL as an example of a large-scale simulation covering a channel.

WImpiBLAST: web interface for mpiBLAST to help biologists perform large-scale annotation using high performance computing.

PubMed

Sharma, Parichit; Mantri, Shrikant S

2014-01-01

The function of a newly sequenced gene can be discovered by determining its sequence homology with known proteins. BLAST is the most extensively used sequence analysis program for sequence similarity search in large databases of sequences. With the advent of next generation sequencing technologies it has now become possible to study genes and their expression at a genome-wide scale through RNA-seq and metagenome sequencing experiments. Functional annotation of all the genes is done by sequence similarity search against multiple protein databases. This annotation task is computationally very intensive and can take days to obtain complete results. The program mpiBLAST, an open-source parallelization of BLAST that achieves superlinear speedup, can be used to accelerate large-scale annotation by using supercomputers and high performance computing (HPC) clusters. Although many parallel bioinformatics applications using the Message Passing Interface (MPI) are available in the public domain, researchers are reluctant to use them due to lack of expertise in the Linux command line and relevant programming experience. With these limitations, it becomes difficult for biologists to use mpiBLAST for accelerating annotation. No web interface is available in the open-source domain for mpiBLAST. We have developed WImpiBLAST, a user-friendly open-source web interface for parallel BLAST searches. It is implemented in Struts 1.3 using a Java backbone and runs atop the open-source Apache Tomcat Server. WImpiBLAST supports script creation and job submission features and also provides a robust job management interface for system administrators. It combines script creation and modification features with job monitoring and management through the Torque resource manager on a Linux-based HPC cluster. Use case information highlights the acceleration of annotation analysis achieved by using WImpiBLAST. Here, we describe the WImpiBLAST web interface features and architecture, explain design decisions, describe workflows and provide a detailed analysis.

The NCI High Performance Computing (HPC) and High Performance Data (HPD) Platform to Support the Analysis of Petascale Environmental Data Collections

NASA Astrophysics Data System (ADS)

Evans, B. J. K.; Pugh, T.; Wyborn, L. A.; Porter, D.; Allen, C.; Smillie, J.; Antony, J.; Trenham, C.; Evans, B. J.; Beckett, D.; Erwin, T.; King, E.; Hodge, J.; Woodcock, R.; Fraser, R.; Lescinsky, D. T.

2014-12-01

The National Computational Infrastructure (NCI) has co-located a priority set of national data assets within a HPC research platform. This powerful in-situ computational platform has been created to help serve and analyse the massive amounts of data across the spectrum of environmental collections - in particular the climate, observational data and geoscientific domains. This paper examines the infrastructure, innovation and opportunity for this significant research platform. NCI currently manages nationally significant data collections (10+ PB) categorised as 1) earth system sciences, climate and weather model data assets and products, 2) earth and marine observations and products, 3) geosciences, 4) terrestrial ecosystem, 5) water management and hydrology, and 6) astronomy, social science and biosciences. The data is largely sourced from the NCI partners (who include the custodians of many of the national scientific records), major research communities, and collaborating overseas organisations. By co-locating these large valuable data assets, new opportunities have arisen by harmonising the data collections, making a powerful transdisciplinary research platformThe data is accessible within an integrated HPC-HPD environment - a 1.2 PFlop supercomputer (Raijin), a HPC class 3000 core OpenStack cloud system and several highly connected large scale and high-bandwidth Lustre filesystems. New scientific software, cloud-scale techniques, server-side visualisation and data services have been harnessed and integrated into the platform, so that analysis is performed seamlessly across the traditional boundaries of the underlying data domains. Characterisation of the techniques along with performance profiling ensures scalability of each software component, all of which can either be enhanced or replaced through future improvements. A Development-to-Operations (DevOps) framework has also been implemented to manage the scale of the software complexity alone. This ensures that software is both upgradable and maintainable, and can be readily reused with complexly integrated systems and become part of the growing global trusted community tools for cross-disciplinary research.

WImpiBLAST: Web Interface for mpiBLAST to Help Biologists Perform Large-Scale Annotation Using High Performance Computing

PubMed Central

Sharma, Parichit; Mantri, Shrikant S.

2014-01-01

The function of a newly sequenced gene can be discovered by determining its sequence homology with known proteins. BLAST is the most extensively used sequence analysis program for sequence similarity search in large databases of sequences. With the advent of next generation sequencing technologies it has now become possible to study genes and their expression at a genome-wide scale through RNA-seq and metagenome sequencing experiments. Functional annotation of all the genes is done by sequence similarity search against multiple protein databases. This annotation task is computationally very intensive and can take days to obtain complete results. The program mpiBLAST, an open-source parallelization of BLAST that achieves superlinear speedup, can be used to accelerate large-scale annotation by using supercomputers and high performance computing (HPC) clusters. Although many parallel bioinformatics applications using the Message Passing Interface (MPI) are available in the public domain, researchers are reluctant to use them due to lack of expertise in the Linux command line and relevant programming experience. With these limitations, it becomes difficult for biologists to use mpiBLAST for accelerating annotation. No web interface is available in the open-source domain for mpiBLAST. We have developed WImpiBLAST, a user-friendly open-source web interface for parallel BLAST searches. It is implemented in Struts 1.3 using a Java backbone and runs atop the open-source Apache Tomcat Server. WImpiBLAST supports script creation and job submission features and also provides a robust job management interface for system administrators. It combines script creation and modification features with job monitoring and management through the Torque resource manager on a Linux-based HPC cluster. Use case information highlights the acceleration of annotation analysis achieved by using WImpiBLAST. Here, we describe the WImpiBLAST web interface features and architecture, explain design decisions, describe workflows and provide a detailed analysis. PMID:24979410

Deep learning

NASA Astrophysics Data System (ADS)

Lecun, Yann; Bengio, Yoshua; Hinton, Geoffrey

2015-05-01

Deep learning allows computational models that are composed of multiple processing layers to learn representations of data with multiple levels of abstraction. These methods have dramatically improved the state-of-the-art in speech recognition, visual object recognition, object detection and many other domains such as drug discovery and genomics. Deep learning discovers intricate structure in large data sets by using the backpropagation algorithm to indicate how a machine should change its internal parameters that are used to compute the representation in each layer from the representation in the previous layer. Deep convolutional nets have brought about breakthroughs in processing images, video, speech and audio, whereas recurrent nets have shone light on sequential data such as text and speech.

Genome assembly reborn: recent computational challenges

PubMed Central

2009-01-01

Research into genome assembly algorithms has experienced a resurgence due to new challenges created by the development of next generation sequencing technologies. Several genome assemblers have been published in recent years specifically targeted at the new sequence data; however, the ever-changing technological landscape leads to the need for continued research. In addition, the low cost of next generation sequencing data has led to an increased use of sequencing in new settings. For example, the new field of metagenomics relies on large-scale sequencing of entire microbial communities instead of isolate genomes, leading to new computational challenges. In this article, we outline the major algorithmic approaches for genome assembly and describe recent developments in this domain. PMID:19482960

Bayesian X-ray computed tomography using a three-level hierarchical prior model

NASA Astrophysics Data System (ADS)

Wang, Li; Mohammad-Djafari, Ali; Gac, Nicolas

2017-06-01

In recent decades X-ray Computed Tomography (CT) image reconstruction has been largely developed in both medical and industrial domain. In this paper, we propose using the Bayesian inference approach with a new hierarchical prior model. In the proposed model, a generalised Student-t distribution is used to enforce the Haar transformation of images to be sparse. Comparisons with some state of the art methods are presented. It is shown that by using the proposed model, the sparsity of sparse representation of images is enforced, so that edges of images are preserved. Simulation results are also provided to demonstrate the effectiveness of the new hierarchical model for reconstruction with fewer projections.

A new method to real-normalize measured complex modes

NASA Technical Reports Server (NTRS)

Wei, Max L.; Allemang, Randall J.; Zhang, Qiang; Brown, David L.

1987-01-01

A time domain subspace iteration technique is presented to compute a set of normal modes from the measured complex modes. By using the proposed method, a large number of physical coordinates are reduced to a smaller number of model or principal coordinates. Subspace free decay time responses are computed using properly scaled complex modal vectors. Companion matrix for the general case of nonproportional damping is then derived in the selected vector subspace. Subspace normal modes are obtained through eigenvalue solution of the (M sub N) sup -1 (K sub N) matrix and transformed back to the physical coordinates to get a set of normal modes. A numerical example is presented to demonstrate the outlined theory.

Deep learning.

PubMed

LeCun, Yann; Bengio, Yoshua; Hinton, Geoffrey

2015-05-28

Deep learning allows computational models that are composed of multiple processing layers to learn representations of data with multiple levels of abstraction. These methods have dramatically improved the state-of-the-art in speech recognition, visual object recognition, object detection and many other domains such as drug discovery and genomics. Deep learning discovers intricate structure in large data sets by using the backpropagation algorithm to indicate how a machine should change its internal parameters that are used to compute the representation in each layer from the representation in the previous layer. Deep convolutional nets have brought about breakthroughs in processing images, video, speech and audio, whereas recurrent nets have shone light on sequential data such as text and speech.

Control of the transition between regular and mach reflection of shock waves

NASA Astrophysics Data System (ADS)

Alekseev, A. K.

2012-06-01

A control problem was considered that makes it possible to switch the flow between stationary Mach and regular reflection of shock waves within the dual solution domain. The sensitivity of the flow was computed by solving adjoint equations. A control disturbance was sought by applying gradient optimization methods. According to the computational results, the transition from regular to Mach reflection can be executed by raising the temperature. The transition from Mach to regular reflection can be achieved by lowering the temperature at moderate Mach numbers and is impossible at large numbers. The reliability of the numerical results was confirmed by verifying them with the help of a posteriori analysis.

Multiresolution persistent homology for excessively large biomolecular datasets

NASA Astrophysics Data System (ADS)

Xia, Kelin; Zhao, Zhixiong; Wei, Guo-Wei

2015-10-01

Although persistent homology has emerged as a promising tool for the topological simplification of complex data, it is computationally intractable for large datasets. We introduce multiresolution persistent homology to handle excessively large datasets. We match the resolution with the scale of interest so as to represent large scale datasets with appropriate resolution. We utilize flexibility-rigidity index to access the topological connectivity of the data set and define a rigidity density for the filtration analysis. By appropriately tuning the resolution of the rigidity density, we are able to focus the topological lens on the scale of interest. The proposed multiresolution topological analysis is validated by a hexagonal fractal image which has three distinct scales. We further demonstrate the proposed method for extracting topological fingerprints from DNA molecules. In particular, the topological persistence of a virus capsid with 273 780 atoms is successfully analyzed which would otherwise be inaccessible to the normal point cloud method and unreliable by using coarse-grained multiscale persistent homology. The proposed method has also been successfully applied to the protein domain classification, which is the first time that persistent homology is used for practical protein domain analysis, to our knowledge. The proposed multiresolution topological method has potential applications in arbitrary data sets, such as social networks, biological networks, and graphs.

Knowledge and Theme Discovery across Very Large Biological Data Sets Using Distributed Queries: A Prototype Combining Unstructured and Structured Data

PubMed Central

Repetski, Stephen; Venkataraman, Girish; Che, Anney; Luke, Brian T.; Girard, F. Pascal; Stephens, Robert M.

2013-01-01

As the discipline of biomedical science continues to apply new technologies capable of producing unprecedented volumes of noisy and complex biological data, it has become evident that available methods for deriving meaningful information from such data are simply not keeping pace. In order to achieve useful results, researchers require methods that consolidate, store and query combinations of structured and unstructured data sets efficiently and effectively. As we move towards personalized medicine, the need to combine unstructured data, such as medical literature, with large amounts of highly structured and high-throughput data such as human variation or expression data from very large cohorts, is especially urgent. For our study, we investigated a likely biomedical query using the Hadoop framework. We ran queries using native MapReduce tools we developed as well as other open source and proprietary tools. Our results suggest that the available technologies within the Big Data domain can reduce the time and effort needed to utilize and apply distributed queries over large datasets in practical clinical applications in the life sciences domain. The methodologies and technologies discussed in this paper set the stage for a more detailed evaluation that investigates how various data structures and data models are best mapped to the proper computational framework. PMID:24312478

Knowledge and theme discovery across very large biological data sets using distributed queries: a prototype combining unstructured and structured data.

PubMed

Mudunuri, Uma S; Khouja, Mohamad; Repetski, Stephen; Venkataraman, Girish; Che, Anney; Luke, Brian T; Girard, F Pascal; Stephens, Robert M

2013-01-01

As the discipline of biomedical science continues to apply new technologies capable of producing unprecedented volumes of noisy and complex biological data, it has become evident that available methods for deriving meaningful information from such data are simply not keeping pace. In order to achieve useful results, researchers require methods that consolidate, store and query combinations of structured and unstructured data sets efficiently and effectively. As we move towards personalized medicine, the need to combine unstructured data, such as medical literature, with large amounts of highly structured and high-throughput data such as human variation or expression data from very large cohorts, is especially urgent. For our study, we investigated a likely biomedical query using the Hadoop framework. We ran queries using native MapReduce tools we developed as well as other open source and proprietary tools. Our results suggest that the available technologies within the Big Data domain can reduce the time and effort needed to utilize and apply distributed queries over large datasets in practical clinical applications in the life sciences domain. The methodologies and technologies discussed in this paper set the stage for a more detailed evaluation that investigates how various data structures and data models are best mapped to the proper computational framework.

A two dimensional finite difference time domain analysis of the quiet zone fields of an anechoic chamber

NASA Technical Reports Server (NTRS)

Ryan, Deirdre A.; Luebbers, Raymond J.; Nguyen, Truong X.; Kunz, Karl S.; Steich, David J.

1992-01-01

Prediction of anechoic chamber performance is a difficult problem. Electromagnetic anechoic chambers exist for a wide range of frequencies but are typically very large when measured in wavelengths. Three dimensional finite difference time domain (FDTD) modeling of anechoic chambers is possible with current computers but at frequencies lower than most chamber design frequencies. However, two dimensional FDTD (2D-FTD) modeling enables much greater detail at higher frequencies and offers significant insight into compact anechoic chamber design and performance. A major subsystem of an anechoic chamber for which computational electromagnetic analyses exist is the reflector. First, an analysis of the quiet zone fields of a low frequency anechoic chamber produced by a uniform source and a reflector in two dimensions using the FDTD method is presented. The 2D-FDTD results are compared with results from a three dimensional corrected physical optics calculation and show good agreement. Next, a directional source is substituted for the uniform radiator. Finally, a two dimensional anechoic chamber geometry, including absorbing materials, is considered, and the 2D-FDTD results for these geometries appear reasonable.

An innovative approach to compensator design

NASA Technical Reports Server (NTRS)

Mitchell, J. R.; Mcdaniel, W. L., Jr.

1973-01-01

The design is considered of a computer-aided-compensator for a control system from a frequency domain point of view. The design technique developed is based on describing the open loop frequency response by n discrete frequency points which result in n functions of the compensator coefficients. Several of these functions are chosen so that the system specifications are properly portrayed; then mathematical programming is used to improve all of these functions which have values below minimum standards. To do this, several definitions in regard to measuring the performance of a system in the frequency domain are given, e.g., relative stability, relative attenuation, proper phasing, etc. Next, theorems which govern the number of compensator coefficients necessary to make improvements in a certain number of functions are proved. After this a mathematical programming tool for aiding in the solution of the problem is developed. This tool is called the constraint improvement algorithm. Then for applying the constraint improvement algorithm generalized, gradients for the constraints are derived. Finally, the necessary theory is incorporated in a Computer program called CIP (compensator Improvement Program). The practical usefulness of CIP is demonstrated by two large system examples.

IDEAL: Images Across Domains, Experiments, Algorithms and Learning

NASA Astrophysics Data System (ADS)

Ushizima, Daniela M.; Bale, Hrishikesh A.; Bethel, E. Wes; Ercius, Peter; Helms, Brett A.; Krishnan, Harinarayan; Grinberg, Lea T.; Haranczyk, Maciej; Macdowell, Alastair A.; Odziomek, Katarzyna; Parkinson, Dilworth Y.; Perciano, Talita; Ritchie, Robert O.; Yang, Chao

2016-11-01

Research across science domains is increasingly reliant on image-centric data. Software tools are in high demand to uncover relevant, but hidden, information in digital images, such as those coming from faster next generation high-throughput imaging platforms. The challenge is to analyze the data torrent generated by the advanced instruments efficiently, and provide insights such as measurements for decision-making. In this paper, we overview work performed by an interdisciplinary team of computational and materials scientists, aimed at designing software applications and coordinating research efforts connecting (1) emerging algorithms for dealing with large and complex datasets; (2) data analysis methods with emphasis in pattern recognition and machine learning; and (3) advances in evolving computer architectures. Engineering tools around these efforts accelerate the analyses of image-based recordings, improve reusability and reproducibility, scale scientific procedures by reducing time between experiments, increase efficiency, and open opportunities for more users of the imaging facilities. This paper describes our algorithms and software tools, showing results across image scales, demonstrating how our framework plays a role in improving image understanding for quality control of existent materials and discovery of new compounds.

Domain identification in impedance computed tomography by spline collocation method

NASA Technical Reports Server (NTRS)

Kojima, Fumio

1990-01-01

A method for estimating an unknown domain in elliptic boundary value problems is considered. The problem is formulated as an inverse problem of integral equations of the second kind. A computational method is developed using a splice collocation scheme. The results can be applied to the inverse problem of impedance computed tomography (ICT) for image reconstruction.

Deep Correlated Holistic Metric Learning for Sketch-Based 3D Shape Retrieval.

PubMed

Dai, Guoxian; Xie, Jin; Fang, Yi

2018-07-01

How to effectively retrieve desired 3D models with simple queries is a long-standing problem in computer vision community. The model-based approach is quite straightforward but nontrivial, since people could not always have the desired 3D query model available by side. Recently, large amounts of wide-screen electronic devices are prevail in our daily lives, which makes the sketch-based 3D shape retrieval a promising candidate due to its simpleness and efficiency. The main challenge of sketch-based approach is the huge modality gap between sketch and 3D shape. In this paper, we proposed a novel deep correlated holistic metric learning (DCHML) method to mitigate the discrepancy between sketch and 3D shape domains. The proposed DCHML trains two distinct deep neural networks (one for each domain) jointly, which learns two deep nonlinear transformations to map features from both domains into a new feature space. The proposed loss, including discriminative loss and correlation loss, aims to increase the discrimination of features within each domain as well as the correlation between different domains. In the new feature space, the discriminative loss minimizes the intra-class distance of the deep transformed features and maximizes the inter-class distance of the deep transformed features to a large margin within each domain, while the correlation loss focused on mitigating the distribution discrepancy across different domains. Different from existing deep metric learning methods only with loss at the output layer, our proposed DCHML is trained with loss at both hidden layer and output layer to further improve the performance by encouraging features in the hidden layer also with desired properties. Our proposed method is evaluated on three benchmarks, including 3D Shape Retrieval Contest 2013, 2014, and 2016 benchmarks, and the experimental results demonstrate the superiority of our proposed method over the state-of-the-art methods.

Influence of computational domain size on the pattern formation of the phase field crystals

NASA Astrophysics Data System (ADS)

Starodumov, Ilya; Galenko, Peter; Alexandrov, Dmitri; Kropotin, Nikolai

2017-04-01

Modeling of crystallization process by the phase field crystal method (PFC) represents one of the important directions of modern computational materials science. This method makes it possible to research the formation of stable or metastable crystal structures. In this paper, we study the effect of computational domain size on the crystal pattern formation obtained as a result of computer simulation by the PFC method. In the current report, we show that if the size of a computational domain is changed, the result of modeling may be a structure in metastable phase instead of pure stable state. The authors present a possible theoretical justification for the observed effect and provide explanations on the possible modification of the PFC method to account for this phenomenon.

By Hand or Not By-Hand: A Case Study of Alternative Approaches to Parallelize CFD Applications

NASA Technical Reports Server (NTRS)

Yan, Jerry C.; Bailey, David (Technical Monitor)

1997-01-01

While parallel processing promises to speed up applications by several orders of magnitude, the performance achieved still depends upon several factors, including the multiprocessor architecture, system software, data distribution and alignment, as well as the methods used for partitioning the application and mapping its components onto the architecture. The existence of the Gorden Bell Prize given out at Supercomputing every year suggests that while good performance can be attained for real applications on general purpose multiprocessors, the large investment in man-power and time still has to be repeated for each application-machine combination. As applications and machine architectures become more complex, the cost and time-delays for obtaining performance by hand will become prohibitive. Computer users today can turn to three possible avenues for help: parallel libraries, parallel languages and compilers, interactive parallelization tools. The success of these methodologies, in turn, depends on proper application of data dependency analysis, program structure recognition and transformation, performance prediction as well as exploitation of user supplied knowledge. NASA has been developing multidisciplinary applications on highly parallel architectures under the High Performance Computing and Communications Program. Over the past six years, the transition of underlying hardware and system software have forced the scientists to spend a large effort to migrate and recede their applications. Various attempts to exploit software tools to automate the parallelization process have not produced favorable results. In this paper, we report our most recent experience with CAPTOOL, a package developed at Greenwich University. We have chosen CAPTOOL for three reasons: 1. CAPTOOL accepts a FORTRAN 77 program as input. This suggests its potential applicability to a large collection of legacy codes currently in use. 2. CAPTOOL employs domain decomposition to obtain parallelism. Although the fact that not all kinds of parallelism are handled may seem unappealing, many NASA applications in computational aerosciences as well as earth and space sciences are amenable to domain decomposition. 3. CAPTOOL generates code for a large variety of environments employed across NASA centers: MPI/PVM on network of workstations to the IBS/SP2 and CRAY/T3D.

Heterogeneous Compression of Large Collections of Evolutionary Trees.

PubMed

Matthews, Suzanne J

2015-01-01

Compressing heterogeneous collections of trees is an open problem in computational phylogenetics. In a heterogeneous tree collection, each tree can contain a unique set of taxa. An ideal compression method would allow for the efficient archival of large tree collections and enable scientists to identify common evolutionary relationships over disparate analyses. In this paper, we extend TreeZip to compress heterogeneous collections of trees. TreeZip is the most efficient algorithm for compressing homogeneous tree collections. To the best of our knowledge, no other domain-based compression algorithm exists for large heterogeneous tree collections or enable their rapid analysis. Our experimental results indicate that TreeZip averages 89.03 percent (72.69 percent) space savings on unweighted (weighted) collections of trees when the level of heterogeneity in a collection is moderate. The organization of the TRZ file allows for efficient computations over heterogeneous data. For example, consensus trees can be computed in mere seconds. Lastly, combining the TreeZip compressed (TRZ) file with general-purpose compression yields average space savings of 97.34 percent (81.43 percent) on unweighted (weighted) collections of trees. Our results lead us to believe that TreeZip will prove invaluable in the efficient archival of tree collections, and enables scientists to develop novel methods for relating heterogeneous collections of trees.

e-Infrastructures for Astronomy: An Integrated View

NASA Astrophysics Data System (ADS)

Pasian, F.; Longo, G.

2010-12-01

As for other disciplines, the capability of performing “Big Science” in astrophysics requires the availability of large facilities. In the field of ICT, computational resources (e.g. HPC) are important, but are far from being enough for the community: as a matter of fact, the whole set of e-infrastructures (network, computing nodes, data repositories, applications) need to work in an interoperable way. This implies the development of common (or at least compatible) user interfaces to computing resources, transparent access to observations and numerical simulations through the Virtual Observatory, integrated data processing pipelines, data mining and semantic web applications. Achieving this interoperability goal is a must to build a real “Knowledge Infrastructure” in the astrophysical domain. Also, the emergence of new professional profiles (e.g. the “astro-informatician”) is necessary to allow defining and implementing properly this conceptual schema.

NEXUS - Resilient Intelligent Middleware

NASA Astrophysics Data System (ADS)

Kaveh, N.; Hercock, R. Ghanea

Service-oriented computing, a composition of distributed-object computing, component-based, and Web-based concepts, is becoming the widespread choice for developing dynamic heterogeneous software assets available as services across a network. One of the major strengths of service-oriented technologies is the high abstraction layer and large granularity level at which software assets are viewed compared to traditional object-oriented technologies. Collaboration through encapsulated and separately defined service interfaces creates a service-oriented environment, whereby multiple services can be linked together through their interfaces to compose a functional system. This approach enables better integration of legacy and non-legacy services, via wrapper interfaces, and allows for service composition at a more abstract level especially in cases such as vertical market stacks. The heterogeneous nature of service-oriented technologies and the granularity of their software components makes them a suitable computing model in the pervasive domain.

Aircraft Engine Noise Scattering by Fuselage and Wings: A Computational Approach

NASA Technical Reports Server (NTRS)

Farassat, F.; Stanescu, D.; Hussaini, M. Y.

2003-01-01

The paper presents a time-domain method for computation of sound radiation from aircraft engine sources to the far field. The effects of non-uniform flow around the aircraft and scattering of sound by fuselage and wings are accounted for in the formulation. The approach is based on the discretization of the inviscid flow equations through a collocation form of the discontinuous Galerkin spectral element method. An isoparametric representation of the underlying geometry is used in order to take full advantage of the spectral accuracy of the method. Large-scale computations are made possible by a parallel implementation based on message passing. Results obtained for radiation from an axisymmetric nacelle alone are compared with those obtained when the same nacelle is installed in a generic configuration, with and without a wing. 0 2002 Elsevier Science Ltd. All rights reserved.

Concept of a Cloud Service for Data Preparation and Computational Control on Custom HPC Systems in Application to Molecular Dynamics

NASA Astrophysics Data System (ADS)

Puzyrkov, Dmitry; Polyakov, Sergey; Podryga, Viktoriia; Markizov, Sergey

2018-02-01

At the present stage of computer technology development it is possible to study the properties and processes in complex systems at molecular and even atomic levels, for example, by means of molecular dynamics methods. The most interesting are problems related with the study of complex processes under real physical conditions. Solving such problems requires the use of high performance computing systems of various types, for example, GRID systems and HPC clusters. Considering the time consuming computational tasks, the need arises of software for automatic and unified monitoring of such computations. A complex computational task can be performed over different HPC systems. It requires output data synchronization between the storage chosen by a scientist and the HPC system used for computations. The design of the computational domain is also quite a problem. It requires complex software tools and algorithms for proper atomistic data generation on HPC systems. The paper describes the prototype of a cloud service, intended for design of atomistic systems of large volume for further detailed molecular dynamic calculations and computational management for this calculations, and presents the part of its concept aimed at initial data generation on the HPC systems.

Statistical Techniques Complement UML When Developing Domain Models of Complex Dynamical Biosystems.

PubMed

Williams, Richard A; Timmis, Jon; Qwarnstrom, Eva E

2016-01-01

Computational modelling and simulation is increasingly being used to complement traditional wet-lab techniques when investigating the mechanistic behaviours of complex biological systems. In order to ensure computational models are fit for purpose, it is essential that the abstracted view of biology captured in the computational model, is clearly and unambiguously defined within a conceptual model of the biological domain (a domain model), that acts to accurately represent the biological system and to document the functional requirements for the resultant computational model. We present a domain model of the IL-1 stimulated NF-κB signalling pathway, which unambiguously defines the spatial, temporal and stochastic requirements for our future computational model. Through the development of this model, we observe that, in isolation, UML is not sufficient for the purpose of creating a domain model, and that a number of descriptive and multivariate statistical techniques provide complementary perspectives, in particular when modelling the heterogeneity of dynamics at the single-cell level. We believe this approach of using UML to define the structure and interactions within a complex system, along with statistics to define the stochastic and dynamic nature of complex systems, is crucial for ensuring that conceptual models of complex dynamical biosystems, which are developed using UML, are fit for purpose, and unambiguously define the functional requirements for the resultant computational model.

Statistical Techniques Complement UML When Developing Domain Models of Complex Dynamical Biosystems

PubMed Central

Timmis, Jon; Qwarnstrom, Eva E.

2016-01-01

Computational modelling and simulation is increasingly being used to complement traditional wet-lab techniques when investigating the mechanistic behaviours of complex biological systems. In order to ensure computational models are fit for purpose, it is essential that the abstracted view of biology captured in the computational model, is clearly and unambiguously defined within a conceptual model of the biological domain (a domain model), that acts to accurately represent the biological system and to document the functional requirements for the resultant computational model. We present a domain model of the IL-1 stimulated NF-κB signalling pathway, which unambiguously defines the spatial, temporal and stochastic requirements for our future computational model. Through the development of this model, we observe that, in isolation, UML is not sufficient for the purpose of creating a domain model, and that a number of descriptive and multivariate statistical techniques provide complementary perspectives, in particular when modelling the heterogeneity of dynamics at the single-cell level. We believe this approach of using UML to define the structure and interactions within a complex system, along with statistics to define the stochastic and dynamic nature of complex systems, is crucial for ensuring that conceptual models of complex dynamical biosystems, which are developed using UML, are fit for purpose, and unambiguously define the functional requirements for the resultant computational model. PMID:27571414

Hierarchical Modeling of Activation Mechanisms in the ABL and EGFR Kinase Domains: Thermodynamic and Mechanistic Catalysts of Kinase Activation by Cancer Mutations

PubMed Central

Dixit, Anshuman; Verkhivker, Gennady M.

2009-01-01

Structural and functional studies of the ABL and EGFR kinase domains have recently suggested a common mechanism of activation by cancer-causing mutations. However, dynamics and mechanistic aspects of kinase activation by cancer mutations that stimulate conformational transitions and thermodynamic stabilization of the constitutively active kinase form remain elusive. We present a large-scale computational investigation of activation mechanisms in the ABL and EGFR kinase domains by a panel of clinically important cancer mutants ABL-T315I, ABL-L387M, EGFR-T790M, and EGFR-L858R. We have also simulated the activating effect of the gatekeeper mutation on conformational dynamics and allosteric interactions in functional states of the ABL-SH2-SH3 regulatory complexes. A comprehensive analysis was conducted using a hierarchy of computational approaches that included homology modeling, molecular dynamics simulations, protein stability analysis, targeted molecular dynamics, and molecular docking. Collectively, the results of this study have revealed thermodynamic and mechanistic catalysts of kinase activation by major cancer-causing mutations in the ABL and EGFR kinase domains. By using multiple crystallographic states of ABL and EGFR, computer simulations have allowed one to map dynamics of conformational fluctuations and transitions in the normal (wild-type) and oncogenic kinase forms. A proposed multi-stage mechanistic model of activation involves a series of cooperative transitions between different conformational states, including assembly of the hydrophobic spine, the formation of the Src-like intermediate structure, and a cooperative breakage and formation of characteristic salt bridges, which signify transition to the active kinase form. We suggest that molecular mechanisms of activation by cancer mutations could mimic the activation process of the normal kinase, yet exploiting conserved structural catalysts to accelerate a conformational transition and the enhanced stabilization of the active kinase form. The results of this study reconcile current experimental data with insights from theoretical approaches, pointing to general mechanistic aspects of activating transitions in protein kinases. PMID:19714203

Domain fusion analysis by applying relational algebra to protein sequence and domain databases.

PubMed

Truong, Kevin; Ikura, Mitsuhiko

2003-05-06

Domain fusion analysis is a useful method to predict functionally linked proteins that may be involved in direct protein-protein interactions or in the same metabolic or signaling pathway. As separate domain databases like BLOCKS, PROSITE, Pfam, SMART, PRINTS-S, ProDom, TIGRFAMs, and amalgamated domain databases like InterPro continue to grow in size and quality, a computational method to perform domain fusion analysis that leverages on these efforts will become increasingly powerful. This paper proposes a computational method employing relational algebra to find domain fusions in protein sequence databases. The feasibility of this method was illustrated on the SWISS-PROT+TrEMBL sequence database using domain predictions from the Pfam HMM (hidden Markov model) database. We identified 235 and 189 putative functionally linked protein partners in H. sapiens and S. cerevisiae, respectively. From scientific literature, we were able to confirm many of these functional linkages, while the remainder offer testable experimental hypothesis. Results can be viewed at http://calcium.uhnres.utoronto.ca/pi. As the analysis can be computed quickly on any relational database that supports standard SQL (structured query language), it can be dynamically updated along with the sequence and domain databases, thereby improving the quality of predictions over time.

Advances in Numerical Boundary Conditions for Computational Aeroacoustics

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.

1997-01-01

Advances in Computational Aeroacoustics (CAA) depend critically on the availability of accurate, nondispersive, least dissipative computation algorithm as well as high quality numerical boundary treatments. This paper focuses on the recent developments of numerical boundary conditions. In a typical CAA problem, one often encounters two types of boundaries. Because a finite computation domain is used, there are external boundaries. On the external boundaries, boundary conditions simulating the solution outside the computation domain are to be imposed. Inside the computation domain, there may be internal boundaries. On these internal boundaries, boundary conditions simulating the presence of an object or surface with specific acoustic characteristics are to be applied. Numerical boundary conditions, both external or internal, developed for simple model problems are reviewed and examined. Numerical boundary conditions for real aeroacoustic problems are also discussed through specific examples. The paper concludes with a description of some much needed research in numerical boundary conditions for CAA.

Evolutionary versatility of eukaryotic protein domains revealed by their bigram networks

PubMed Central

2011-01-01

Background Protein domains are globular structures of independently folded polypeptides that exert catalytic or binding activities. Their sequences are recognized as evolutionary units that, through genome recombination, constitute protein repertoires of linkage patterns. Via mutations, domains acquire modified functions that contribute to the fitness of cells and organisms. Recent studies have addressed the evolutionary selection that may have shaped the functions of individual domains and the emergence of particular domain combinations, which led to new cellular functions in multi-cellular animals. This study focuses on modeling domain linkage globally and investigates evolutionary implications that may be revealed by novel computational analysis. Results A survey of 77 completely sequenced eukaryotic genomes implies a potential hierarchical and modular organization of biological functions in most living organisms. Domains in a genome or multiple genomes are modeled as a network of hetero-duplex covalent linkages, termed bigrams. A novel computational technique is introduced to decompose such networks, whereby the notion of domain "networking versatility" is derived and measured. The most and least "versatile" domains (termed "core domains" and "peripheral domains" respectively) are examined both computationally via sequence conservation measures and experimentally using selected domains. Our study suggests that such a versatility measure extracted from the bigram networks correlates with the adaptivity of domains during evolution, where the network core domains are highly adaptive, significantly contrasting the network peripheral domains. Conclusions Domain recombination has played a major part in the evolution of eukaryotes attributing to genome complexity. From a system point of view, as the results of selection and constant refinement, networks of domain linkage are structured in a hierarchical modular fashion. Domains with high degree of networking versatility appear to be evolutionary adaptive, potentially through functional innovations. Domain bigram networks are informative as a model of biological functions. The networking versatility indices extracted from such networks for individual domains reflect the strength of evolutionary selection that the domains have experienced. PMID:21849086

Evolutionary versatility of eukaryotic protein domains revealed by their bigram networks.

PubMed

Xie, Xueying; Jin, Jing; Mao, Yongyi

2011-08-18

Protein domains are globular structures of independently folded polypeptides that exert catalytic or binding activities. Their sequences are recognized as evolutionary units that, through genome recombination, constitute protein repertoires of linkage patterns. Via mutations, domains acquire modified functions that contribute to the fitness of cells and organisms. Recent studies have addressed the evolutionary selection that may have shaped the functions of individual domains and the emergence of particular domain combinations, which led to new cellular functions in multi-cellular animals. This study focuses on modeling domain linkage globally and investigates evolutionary implications that may be revealed by novel computational analysis. A survey of 77 completely sequenced eukaryotic genomes implies a potential hierarchical and modular organization of biological functions in most living organisms. Domains in a genome or multiple genomes are modeled as a network of hetero-duplex covalent linkages, termed bigrams. A novel computational technique is introduced to decompose such networks, whereby the notion of domain "networking versatility" is derived and measured. The most and least "versatile" domains (termed "core domains" and "peripheral domains" respectively) are examined both computationally via sequence conservation measures and experimentally using selected domains. Our study suggests that such a versatility measure extracted from the bigram networks correlates with the adaptivity of domains during evolution, where the network core domains are highly adaptive, significantly contrasting the network peripheral domains. Domain recombination has played a major part in the evolution of eukaryotes attributing to genome complexity. From a system point of view, as the results of selection and constant refinement, networks of domain linkage are structured in a hierarchical modular fashion. Domains with high degree of networking versatility appear to be evolutionary adaptive, potentially through functional innovations. Domain bigram networks are informative as a model of biological functions. The networking versatility indices extracted from such networks for individual domains reflect the strength of evolutionary selection that the domains have experienced.

A Method for Large Eddy Simulation of Acoustic Combustion Instabilities

NASA Astrophysics Data System (ADS)

Wall, Clifton; Moin, Parviz

2003-11-01

A method for performing Large Eddy Simulation of acoustic combustion instabilities is presented. By extending the low Mach number pressure correction method to the case of compressible flow, a numerical method is developed in which the Poisson equation for pressure is replaced by a Helmholtz equation. The method avoids the acoustic CFL condition by using implicit time advancement, leading to large efficiency gains at low Mach number. The method also avoids artificial damping of acoustic waves. The numerical method is attractive for the simulation of acoustics combustion instabilities, since these flows are typically at low Mach number, and the acoustic frequencies of interest are usually low. Additionally, new boundary conditions based on the work of Poinsot and Lele have been developed to model the acoustic effect of a long channel upstream of the computational inlet, thus avoiding the need to include such a channel in the computational domain. The turbulent combustion model used is the Level Set model of Duchamp de Lageneste and Pitsch for premixed combustion. Comparison of LES results to the reacting experiments of Besson et al. will be presented.

Big Data Approaches for the Analysis of Large-Scale fMRI Data Using Apache Spark and GPU Processing: A Demonstration on Resting-State fMRI Data from the Human Connectome Project

PubMed Central

Boubela, Roland N.; Kalcher, Klaudius; Huf, Wolfgang; Našel, Christian; Moser, Ewald

2016-01-01

Technologies for scalable analysis of very large datasets have emerged in the domain of internet computing, but are still rarely used in neuroimaging despite the existence of data and research questions in need of efficient computation tools especially in fMRI. In this work, we present software tools for the application of Apache Spark and Graphics Processing Units (GPUs) to neuroimaging datasets, in particular providing distributed file input for 4D NIfTI fMRI datasets in Scala for use in an Apache Spark environment. Examples for using this Big Data platform in graph analysis of fMRI datasets are shown to illustrate how processing pipelines employing it can be developed. With more tools for the convenient integration of neuroimaging file formats and typical processing steps, big data technologies could find wider endorsement in the community, leading to a range of potentially useful applications especially in view of the current collaborative creation of a wealth of large data repositories including thousands of individual fMRI datasets. PMID:26778951

Domain decomposition: A bridge between nature and parallel computers

NASA Technical Reports Server (NTRS)

Keyes, David E.

1992-01-01

Domain decomposition is an intuitive organizing principle for a partial differential equation (PDE) computation, both physically and architecturally. However, its significance extends beyond the readily apparent issues of geometry and discretization, on one hand, and of modular software and distributed hardware, on the other. Engineering and computer science aspects are bridged by an old but recently enriched mathematical theory that offers the subject not only unity, but also tools for analysis and generalization. Domain decomposition induces function-space and operator decompositions with valuable properties. Function-space bases and operator splittings that are not derived from domain decompositions generally lack one or more of these properties. The evolution of domain decomposition methods for elliptically dominated problems has linked two major algorithmic developments of the last 15 years: multilevel and Krylov methods. Domain decomposition methods may be considered descendants of both classes with an inheritance from each: they are nearly optimal and at the same time efficiently parallelizable. Many computationally driven application areas are ripe for these developments. A progression is made from a mathematically informal motivation for domain decomposition methods to a specific focus on fluid dynamics applications. To be introductory rather than comprehensive, simple examples are provided while convergence proofs and algorithmic details are left to the original references; however, an attempt is made to convey their most salient features, especially where this leads to algorithmic insight.

Self-assembly in densely grafted macromolecules with amphiphilic monomer units: diagram of states.

PubMed

Lazutin, A A; Vasilevskaya, V V; Khokhlov, A R

2017-11-22

By means of computer modelling, the self-organization of dense planar brushes of macromolecules with amphiphilic monomer units was addressed and their state diagram was constructed. The diagram of states includes the following regions: disordered position of monomer units with respect to each other, strands composed of a few polymer chains and lamellae with different domain spacing. The transformation of lamellae structures with different domain spacing occurred within the intermediate region and could proceed through the formation of so-called parking garage structures. The parking garage structure joins the lamellae with large (on the top of the brushes) and small (close to the grafted surface) domain spacing, which appears like a system of inclined locally parallel layers connected with each other by bridges. The parking garage structures were observed for incompatible A and B groups in selective solvents, which result in aggregation of the side B groups and dense packing of amphiphilic macromolecules in the restricted volume of the planar brushes.

[Spatial domain display for interference image dataset].

PubMed

Wang, Cai-Ling; Li, Yu-Shan; Liu, Xue-Bin; Hu, Bing-Liang; Jing, Juan-Juan; Wen, Jia

2011-11-01

The requirements of imaging interferometer visualization is imminent for the user of image interpretation and information extraction. However, the conventional researches on visualization only focus on the spectral image dataset in spectral domain. Hence, the quick show of interference spectral image dataset display is one of the nodes in interference image processing. The conventional visualization of interference dataset chooses classical spectral image dataset display method after Fourier transformation. In the present paper, the problem of quick view of interferometer imager in image domain is addressed and the algorithm is proposed which simplifies the matter. The Fourier transformation is an obstacle since its computation time is very large and the complexion would be even deteriorated with the size of dataset increasing. The algorithm proposed, named interference weighted envelopes, makes the dataset divorced from transformation. The authors choose three interference weighted envelopes respectively based on the Fourier transformation, features of interference data and human visual system. After comparing the proposed with the conventional methods, the results show the huge difference in display time.

Improved design of subcritical and supercritical cascades using complex characteristics and boundary layer correction

NASA Technical Reports Server (NTRS)

Sanz, J. M.

1983-01-01

The method of complex characteristics and hodograph transformation for the design of shockless airfoils was extended to design supercritical cascades with high solidities and large inlet angles. This capability was achieved by introducing a conformal mapping of the hodograph domain onto an ellipse and expanding the solution in terms of Tchebycheff polynomials. A computer code was developd based on this idea. A number of airfoils designed with the code are presented. Various supercritical and subcritical compressor, turbine and propeller sections are shown. The lag-entrainment method for the calculation of a turbulent boundary layer was incorporated to the inviscid design code. The results of this calculation are shown for the airfoils described. The elliptic conformal transformation developed to map the hodograph domain onto an ellipse can be used to generate a conformal grid in the physical domain of a cascade of airfoils with open trailing edges with a single transformation. A grid generated with this transformation is shown for the Korn airfoil.

Optical touch sensing: practical bounds for design and performance

NASA Astrophysics Data System (ADS)

Bläßle, Alexander; Janbek, Bebart; Liu, Lifeng; Nakamura, Kanna; Nolan, Kimberly; Paraschiv, Victor

2013-02-01

Touch sensitive screens are used in many applications ranging in size from smartphones and tablets to display walls and collaborative surfaces. In this study, we consider optical touch sensing, a technology best suited for large-scale touch surfaces. Optical touch sensing utilizes cameras and light sources placed along the edge of the display. Within this framework, we first find a sufficient number of cameras necessary for identifying a convex polygon touching the screen, using a continuous light source on the boundary of a circular domain. We then find the number of cameras necessary to distinguish between two circular objects in a circular or rectangular domain. Finally, we use Matlab to simulate the polygonal mesh formed from distributing cameras and light sources on a circular domain. Using this, we compute the number of polygons in the mesh and the maximum polygon area to give us information about the accuracy of the configuration. We close with summary and conclusions, and pointers to possible future research directions.

A visual metaphor describing neural dynamics in schizophrenia.

PubMed

van Beveren, Nico J M; de Haan, Lieuwe

2008-07-09

In many scientific disciplines the use of a metaphor as an heuristic aid is not uncommon. A well known example in somatic medicine is the 'defense army metaphor' used to characterize the immune system. In fact, probably a large part of the everyday work of doctors consists of 'translating' scientific and clinical information (i.e. causes of disease, percentage of success versus risk of side-effects) into information tailored to the needs and capacities of the individual patient. The ability to do so in an effective way is at least partly what makes a clinician a good communicator. Schizophrenia is a severe psychiatric disorder which affects approximately 1% of the population. Over the last two decades a large amount of molecular-biological, imaging and genetic data have been accumulated regarding the biological underpinnings of schizophrenia. However, it remains difficult to understand how the characteristic symptoms of schizophrenia such as hallucinations and delusions are related to disturbances on the molecular-biological level. In general, psychiatry seems to lack a conceptual framework with sufficient explanatory power to link the mental- and molecular-biological domains. Here, we present an essay-like study in which we propose to use visualized concepts stemming from the theory on dynamical complex systems as a 'visual metaphor' to bridge the mental- and molecular-biological domains in schizophrenia. We first describe a computer model of neural information processing; we show how the information processing in this model can be visualized, using concepts from the theory on complex systems. We then describe two computer models which have been used to investigate the primary theory on schizophrenia, the neurodevelopmental model, and show how disturbed information processing in these two computer models can be presented in terms of the visual metaphor previously described. Finally, we describe the effects of dopamine neuromodulation, of which disturbances have been frequently described in schizophrenia, in terms of the same visualized metaphor. The conceptual framework and metaphor described offers a heuristic tool to understand the relationship between the mental- and molecular-biological domains in an intuitive way. The concepts we present may serve to facilitate communication between researchers, clinicians and patients.

Evaluation of need for ontologies to manage domain content for the Reportable Conditions Knowledge Management System.

PubMed

Eilbeck, Karen L; Lipstein, Julie; McGarvey, Sunanda; Staes, Catherine J

2014-01-01

The Reportable Condition Knowledge Management System (RCKMS) is envisioned to be a single, comprehensive, authoritative, real-time portal to author, view and access computable information about reportable conditions. The system is designed for use by hospitals, laboratories, health information exchanges, and providers to meet public health reporting requirements. The RCKMS Knowledge Representation Workgroup was tasked to explore the need for ontologies to support RCKMS functionality. The workgroup reviewed relevant projects and defined criteria to evaluate candidate knowledge domain areas for ontology development. The use of ontologies is justified for this project to unify the semantics used to describe similar reportable events and concepts between different jurisdictions and over time, to aid data integration, and to manage large, unwieldy datasets that evolve, and are sometimes externally managed.

Proposal for constructing an advanced software tool for planetary atmospheric modeling

NASA Technical Reports Server (NTRS)

Keller, Richard M.; Sims, Michael H.; Podolak, Esther; Mckay, Christopher P.; Thompson, David E.

1990-01-01

Scientific model building can be a time intensive and painstaking process, often involving the development of large and complex computer programs. Despite the effort involved, scientific models cannot easily be distributed and shared with other scientists. In general, implemented scientific models are complex, idiosyncratic, and difficult for anyone but the original scientist/programmer to understand. We believe that advanced software techniques can facilitate both the model building and model sharing process. We propose to construct a scientific modeling software tool that serves as an aid to the scientist in developing and using models. The proposed tool will include an interactive intelligent graphical interface and a high level, domain specific, modeling language. As a testbed for this research, we propose development of a software prototype in the domain of planetary atmospheric modeling.

From computers to cultivation: reconceptualizing evolutionary psychology.

PubMed

Barrett, Louise; Pollet, Thomas V; Stulp, Gert

2014-01-01

Does evolutionary theorizing have a role in psychology? This is a more contentious issue than one might imagine, given that, as evolved creatures, the answer must surely be yes. The contested nature of evolutionary psychology lies not in our status as evolved beings, but in the extent to which evolutionary ideas add value to studies of human behavior, and the rigor with which these ideas are tested. This, in turn, is linked to the framework in which particular evolutionary ideas are situated. While the framing of the current research topic places the brain-as-computer metaphor in opposition to evolutionary psychology, the most prominent school of thought in this field (born out of cognitive psychology, and often known as the Santa Barbara school) is entirely wedded to the computational theory of mind as an explanatory framework. Its unique aspect is to argue that the mind consists of a large number of functionally specialized (i.e., domain-specific) computational mechanisms, or modules (the massive modularity hypothesis). Far from offering an alternative to, or an improvement on, the current perspective, we argue that evolutionary psychology is a mainstream computational theory, and that its arguments for domain-specificity often rest on shaky premises. We then go on to suggest that the various forms of e-cognition (i.e., embodied, embedded, enactive) represent a true alternative to standard computational approaches, with an emphasis on "cognitive integration" or the "extended mind hypothesis" in particular. We feel this offers the most promise for human psychology because it incorporates the social and historical processes that are crucial to human "mind-making" within an evolutionarily informed framework. In addition to linking to other research areas in psychology, this approach is more likely to form productive links to other disciplines within the social sciences, not least by encouraging a healthy pluralism in approach.

Parallel multiscale simulations of a brain aneurysm

PubMed Central

Grinberg, Leopold; Fedosov, Dmitry A.; Karniadakis, George Em

2012-01-01

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multi-scale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier-Stokes solver εκ αr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers ( εκ αr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work. PMID:23734066

Addressing the computational cost of large EIT solutions.

PubMed

Boyle, Alistair; Borsic, Andrea; Adler, Andy

2012-05-01

Electrical impedance tomography (EIT) is a soft field tomography modality based on the application of electric current to a body and measurement of voltages through electrodes at the boundary. The interior conductivity is reconstructed on a discrete representation of the domain using a finite-element method (FEM) mesh and a parametrization of that domain. The reconstruction requires a sequence of numerically intensive calculations. There is strong interest in reducing the cost of these calculations. An improvement in the compute time for current problems would encourage further exploration of computationally challenging problems such as the incorporation of time series data, wide-spread adoption of three-dimensional simulations and correlation of other modalities such as CT and ultrasound. Multicore processors offer an opportunity to reduce EIT computation times but may require some restructuring of the underlying algorithms to maximize the use of available resources. This work profiles two EIT software packages (EIDORS and NDRM) to experimentally determine where the computational costs arise in EIT as problems scale. Sparse matrix solvers, a key component for the FEM forward problem and sensitivity estimates in the inverse problem, are shown to take a considerable portion of the total compute time in these packages. A sparse matrix solver performance measurement tool, Meagre-Crowd, is developed to interface with a variety of solvers and compare their performance over a range of two- and three-dimensional problems of increasing node density. Results show that distributed sparse matrix solvers that operate on multiple cores are advantageous up to a limit that increases as the node density increases. We recommend a selection procedure to find a solver and hardware arrangement matched to the problem and provide guidance and tools to perform that selection.

Parallel multiscale simulations of a brain aneurysm.

PubMed

Grinberg, Leopold; Fedosov, Dmitry A; Karniadakis, George Em

2013-07-01

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multi-scale simulations of platelet depositions on the wall of a brain aneurysm. The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier-Stokes solver εκ αr . The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers ( εκ αr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work.

Parallel multiscale simulations of a brain aneurysm

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

Grinberg, Leopold; Fedosov, Dmitry A.; Karniadakis, George Em, E-mail: george_karniadakis@brown.edu

2013-07-01

Cardiovascular pathologies, such as a brain aneurysm, are affected by the global blood circulation as well as by the local microrheology. Hence, developing computational models for such cases requires the coupling of disparate spatial and temporal scales often governed by diverse mathematical descriptions, e.g., by partial differential equations (continuum) and ordinary differential equations for discrete particles (atomistic). However, interfacing atomistic-based with continuum-based domain discretizations is a challenging problem that requires both mathematical and computational advances. We present here a hybrid methodology that enabled us to perform the first multiscale simulations of platelet depositions on the wall of a brain aneurysm.more » The large scale flow features in the intracranial network are accurately resolved by using the high-order spectral element Navier–Stokes solver NεκTαr. The blood rheology inside the aneurysm is modeled using a coarse-grained stochastic molecular dynamics approach (the dissipative particle dynamics method) implemented in the parallel code LAMMPS. The continuum and atomistic domains overlap with interface conditions provided by effective forces computed adaptively to ensure continuity of states across the interface boundary. A two-way interaction is allowed with the time-evolving boundary of the (deposited) platelet clusters tracked by an immersed boundary method. The corresponding heterogeneous solvers (NεκTαr and LAMMPS) are linked together by a computational multilevel message passing interface that facilitates modularity and high parallel efficiency. Results of multiscale simulations of clot formation inside the aneurysm in a patient-specific arterial tree are presented. We also discuss the computational challenges involved and present scalability results of our coupled solver on up to 300 K computer processors. Validation of such coupled atomistic-continuum models is a main open issue that has to be addressed in future work.« less

Methods, Computational Platform, Verification, and Application of Earthquake-Soil-Structure-Interaction Modeling and Simulation

NASA Astrophysics Data System (ADS)

Tafazzoli, Nima

Seismic response of soil-structure systems has attracted significant attention for a long time. This is quite understandable with the size and the complexity of soil-structure systems. The focus of three important aspects of ESSI modeling could be on consistent following of input seismic energy and a number of energy dissipation mechanisms within the system, numerical techniques used to simulate dynamics of ESSI, and influence of uncertainty of ESSI simulations. This dissertation is a contribution to development of one such tool called ESSI Simulator. The work is being done on extensive verified and validated suite for ESSI Simulator. Verification and validation are important for high fidelity numerical predictions of behavior of complex systems. This simulator uses finite element method as a numerical tool to obtain solutions for large class of engineering problems such as liquefaction, earthquake-soil-structure-interaction, site effect, piles, pile group, probabilistic plasticity, stochastic elastic-plastic FEM, and detailed large scale parallel models. Response of full three-dimensional soil-structure-interaction simulation of complex structures is evaluated under the 3D wave propagation. Domain-Reduction-Method is used for applying the forces as a two-step procedure for dynamic analysis with the goal of reducing the large size computational domain. The issue of damping of the waves at the boundary of the finite element models is studied using different damping patterns. This is used at the layer of elements outside of the Domain-Reduction-Method zone in order to absorb the residual waves coming out of the boundary layer due to structural excitation. Extensive parametric study is done on dynamic soil-structure-interaction of a complex system and results of different cases in terms of soil strength and foundation embedment are compared. High efficiency set of constitutive models in terms of computational time are developed and implemented in ESSI Simulator. Efficiency is done based on simplifying the elastic-plastic stiffness tensor of the constitutive models. Almost in all the soil-structure systems, there are interface zones in contact with each other. These zones can get detached during the loading or can slip on each other. In this dissertation the frictional contact element is implemented in ESSI Simulator. Extended verification has been done on the implemented element. The interest here is the effect of slipping and gap opening at the interface of soil and concrete foundation on the soil-structure system behavior. In fact transferring the loads to structure is defined based on the contact areas which will affect the response of the system. The effect of gap openings and sliding at the interfaces are shown through application examples. In addition, dissipation of the seismic energy due to frictional sliding of the interface zones are studied. Application Programming Interface (API) and Domain Specific Language (DSL) are being developed to increase developer's and user's modeling and simulation capabilities. API describes software services developed by developers that are used by users. A domain-specific language (DSL) is a small language which usually focuses on a particular problem domain in software. In general DSL programs are translated to a common function or library which can be viewed as a tool to hide the details of the programming, and make it easier for the user to deal with the commands.

Time-Domain Impedance Boundary Conditions for Computational Aeroacoustics

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.; Auriault, Laurent

1996-01-01

It is an accepted practice in aeroacoustics to characterize the properties of an acoustically treated surface by a quantity known as impedance. Impedance is a complex quantity. As such, it is designed primarily for frequency-domain analysis. Time-domain boundary conditions that are the equivalent of the frequency-domain impedance boundary condition are proposed. Both single frequency and model broadband time-domain impedance boundary conditions are provided. It is shown that the proposed boundary conditions, together with the linearized Euler equations, form well-posed initial boundary value problems. Unlike ill-posed problems, they are free from spurious instabilities that would render time-marching computational solutions impossible.

The alpha-fetoprotein third domain receptor binding fragment: in search of scavenger and associated receptor targets.

PubMed

Mizejewski, G J

2015-01-01

Recent studies have demonstrated that the carboxyterminal third domain of alpha-fetoprotein (AFP-CD) binds with various ligands and receptors. Reports within the last decade have established that AFP-CD contains a large fragment of amino acids that interact with several different receptor types. Using computer software specifically designed to identify protein-to-protein interaction at amino acid sequence docking sites, the computer searches identified several types of scavenger-associated receptors and their amino acid sequence locations on the AFP-CD polypeptide chain. The scavenger receptors (SRs) identified were CD36, CD163, Stabilin, SSC5D, SRB1 and SREC; the SR-associated receptors included the mannose, low-density lipoprotein receptors, the asialoglycoprotein receptor, and the receptor for advanced glycation endproducts (RAGE). Interestingly, some SR interaction sites were localized on the AFP-derived Growth Inhibitory Peptide (GIP) segment at amino acids #480-500. Following the detection studies, a structural subdomain analysis of both the receptor and the AFP-CD revealed the presence of epidermal growth factor (EGF) repeats, extracellular matrix-like protein regions, amino acid-rich motifs and dimerization subdomains. For the first time, it was reported that EGF-like sequence repeats were identified on each of the three domains of AFP. Thereafter, the localization of receptors on specific cell types were reviewed and their functions were discussed.

A Cross-Domain Collaborative Filtering Algorithm Based on Feature Construction and Locally Weighted Linear Regression

PubMed Central

Jiang, Feng; Han, Ji-zhong

2018-01-01

Cross-domain collaborative filtering (CDCF) solves the sparsity problem by transferring rating knowledge from auxiliary domains. Obviously, different auxiliary domains have different importance to the target domain. However, previous works cannot evaluate effectively the significance of different auxiliary domains. To overcome this drawback, we propose a cross-domain collaborative filtering algorithm based on Feature Construction and Locally Weighted Linear Regression (FCLWLR). We first construct features in different domains and use these features to represent different auxiliary domains. Thus the weight computation across different domains can be converted as the weight computation across different features. Then we combine the features in the target domain and in the auxiliary domains together and convert the cross-domain recommendation problem into a regression problem. Finally, we employ a Locally Weighted Linear Regression (LWLR) model to solve the regression problem. As LWLR is a nonparametric regression method, it can effectively avoid underfitting or overfitting problem occurring in parametric regression methods. We conduct extensive experiments to show that the proposed FCLWLR algorithm is effective in addressing the data sparsity problem by transferring the useful knowledge from the auxiliary domains, as compared to many state-of-the-art single-domain or cross-domain CF methods. PMID:29623088

A Cross-Domain Collaborative Filtering Algorithm Based on Feature Construction and Locally Weighted Linear Regression.

PubMed

Yu, Xu; Lin, Jun-Yu; Jiang, Feng; Du, Jun-Wei; Han, Ji-Zhong

2018-01-01

Cross-domain collaborative filtering (CDCF) solves the sparsity problem by transferring rating knowledge from auxiliary domains. Obviously, different auxiliary domains have different importance to the target domain. However, previous works cannot evaluate effectively the significance of different auxiliary domains. To overcome this drawback, we propose a cross-domain collaborative filtering algorithm based on Feature Construction and Locally Weighted Linear Regression (FCLWLR). We first construct features in different domains and use these features to represent different auxiliary domains. Thus the weight computation across different domains can be converted as the weight computation across different features. Then we combine the features in the target domain and in the auxiliary domains together and convert the cross-domain recommendation problem into a regression problem. Finally, we employ a Locally Weighted Linear Regression (LWLR) model to solve the regression problem. As LWLR is a nonparametric regression method, it can effectively avoid underfitting or overfitting problem occurring in parametric regression methods. We conduct extensive experiments to show that the proposed FCLWLR algorithm is effective in addressing the data sparsity problem by transferring the useful knowledge from the auxiliary domains, as compared to many state-of-the-art single-domain or cross-domain CF methods.

Moving Computational Domain Method and Its Application to Flow Around a High-Speed Car Passing Through a Hairpin Curve

NASA Astrophysics Data System (ADS)

Watanabe, Koji; Matsuno, Kenichi

This paper presents a new method for simulating flows driven by a body traveling with neither restriction on motion nor a limit of a region size. In the present method named 'Moving Computational Domain Method', the whole of the computational domain including bodies inside moves in the physical space without the limit of region size. Since the whole of the grid of the computational domain moves according to the movement of the body, a flow solver of the method has to be constructed on the moving grid system and it is important for the flow solver to satisfy physical and geometric conservation laws simultaneously on moving grid. For this issue, the Moving-Grid Finite-Volume Method is employed as the flow solver. The present Moving Computational Domain Method makes it possible to simulate flow driven by any kind of motion of the body in any size of the region with satisfying physical and geometric conservation laws simultaneously. In this paper, the method is applied to the flow around a high-speed car passing through a hairpin curve. The distinctive flow field driven by the car at the hairpin curve has been demonstrated in detail. The results show the promising feature of the method.

Evaluation of Cache-based Superscalar and Cacheless Vector Architectures for Scientific Computations

NASA Technical Reports Server (NTRS)

Oliker, Leonid; Carter, Jonathan; Shalf, John; Skinner, David; Ethier, Stephane; Biswas, Rupak; Djomehri, Jahed; VanderWijngaart, Rob

2003-01-01

The growing gap between sustained and peak performance for scientific applications has become a well-known problem in high performance computing. The recent development of parallel vector systems offers the potential to bridge this gap for a significant number of computational science codes and deliver a substantial increase in computing capabilities. This paper examines the intranode performance of the NEC SX6 vector processor and the cache-based IBM Power3/4 superscalar architectures across a number of key scientific computing areas. First, we present the performance of a microbenchmark suite that examines a full spectrum of low-level machine characteristics. Next, we study the behavior of the NAS Parallel Benchmarks using some simple optimizations. Finally, we evaluate the perfor- mance of several numerical codes from key scientific computing domains. Overall results demonstrate that the SX6 achieves high performance on a large fraction of our application suite and in many cases significantly outperforms the RISC-based architectures. However, certain classes of applications are not easily amenable to vectorization and would likely require extensive reengineering of both algorithm and implementation to utilize the SX6 effectively.

A New Domain Decomposition Approach for the Gust Response Problem

NASA Technical Reports Server (NTRS)

Scott, James R.; Atassi, Hafiz M.; Susan-Resiga, Romeo F.

2002-01-01

A domain decomposition method is developed for solving the aerodynamic/aeroacoustic problem of an airfoil in a vortical gust. The computational domain is divided into inner and outer regions wherein the governing equations are cast in different forms suitable for accurate computations in each region. Boundary conditions which ensure continuity of pressure and velocity are imposed along the interface separating the two regions. A numerical study is presented for reduced frequencies ranging from 0.1 to 3.0. It is seen that the domain decomposition approach in providing robust and grid independent solutions.

Convergence issues in domain decomposition parallel computation of hovering rotor

NASA Astrophysics Data System (ADS)

Xiao, Zhongyun; Liu, Gang; Mou, Bin; Jiang, Xiong

2018-05-01

Implicit LU-SGS time integration algorithm has been widely used in parallel computation in spite of its lack of information from adjacent domains. When applied to parallel computation of hovering rotor flows in a rotating frame, it brings about convergence issues. To remedy the problem, three LU factorization-based implicit schemes (consisting of LU-SGS, DP-LUR and HLU-SGS) are investigated comparatively. A test case of pure grid rotation is designed to verify these algorithms, which show that LU-SGS algorithm introduces errors on boundary cells. When partition boundaries are circumferential, errors arise in proportion to grid speed, accumulating along with the rotation, and leading to computational failure in the end. Meanwhile, DP-LUR and HLU-SGS methods show good convergence owing to boundary treatment which are desirable in domain decomposition parallel computations.

Some issues related to the novel spectral acceleration method for the fast computation of radiation/scattering from one-dimensional extremely large scale quasi-planar structures

NASA Astrophysics Data System (ADS)

Torrungrueng, Danai; Johnson, Joel T.; Chou, Hsi-Tseng

2002-03-01

The novel spectral acceleration (NSA) algorithm has been shown to produce an $[\\mathcal{O}]$(Ntot) efficient iterative method of moments for the computation of radiation/scattering from both one-dimensional (1-D) and two-dimensional large-scale quasi-planar structures, where Ntot is the total number of unknowns to be solved. This method accelerates the matrix-vector multiplication in an iterative method of moments solution and divides contributions between points into ``strong'' (exact matrix elements) and ``weak'' (NSA algorithm) regions. The NSA method is based on a spectral representation of the electromagnetic Green's function and appropriate contour deformation, resulting in a fast multipole-like formulation in which contributions from large numbers of points to a single point are evaluated simultaneously. In the standard NSA algorithm the NSA parameters are derived on the basis of the assumption that the outermost possible saddle point, φs,max, along the real axis in the complex angular domain is small. For given height variations of quasi-planar structures, this assumption can be satisfied by adjusting the size of the strong region Ls. However, for quasi-planar structures with large height variations, the adjusted size of the strong region is typically large, resulting in significant increases in computational time for the computation of the strong-region contribution and degrading overall efficiency of the NSA algorithm. In addition, for the case of extremely large scale structures, studies based on the physical optics approximation and a flat surface assumption show that the given NSA parameters in the standard NSA algorithm may yield inaccurate results. In this paper, analytical formulas associated with the NSA parameters for an arbitrary value of φs,max are presented, resulting in more flexibility in selecting Ls to compromise between the computation of the contributions of the strong and weak regions. In addition, a ``multilevel'' algorithm, decomposing 1-D extremely large scale quasi-planar structures into more than one weak region and appropriately choosing the NSA parameters for each weak region, is incorporated into the original NSA method to improve its accuracy.

Characterizing cognitive performance in a large longitudinal study of aging with computerized semantic indices of verbal fluency.

PubMed

Pakhomov, Serguei V S; Eberly, Lynn; Knopman, David

2016-08-01

A computational approach for estimating several indices of performance on the animal category verbal fluency task was validated, and examined in a large longitudinal study of aging. The performance indices included the traditional verbal fluency score, size of semantic clusters, density of repeated words, as well as measures of semantic and lexical diversity. Change over time in these measures was modeled using mixed effects regression in several groups of participants, including those that remained cognitively normal throughout the study (CN) and those that were diagnosed with mild cognitive impairment (MCI) or Alzheimer's disease (AD) dementia at some point subsequent to the baseline visit. The results of the study show that, with the exception of mean cluster size, the indices showed significantly greater declines in the MCI and AD dementia groups as compared to CN participants. Examination of associations between the indices and cognitive domains of memory, attention and visuospatial functioning showed that the traditional verbal fluency scores were associated with declines in all three domains, whereas semantic and lexical diversity measures were associated with declines only in the visuospatial domain. Baseline repetition density was associated with declines in memory and visuospatial domains. Examination of lexical and semantic diversity measures in subgroups with high vs. low attention scores (but normal functioning in other domains) showed that the performance of individuals with low attention was influenced more by word frequency rather than strength of semantic relatedness between words. These findings suggest that various automatically semantic indices may be used to examine various aspects of cognitive performance affected by dementia. Copyright © 2016 Elsevier Ltd. All rights reserved.

Nested mesoscale-to-LES modeling of the atmospheric boundary layer in the presence of under-resolved convective structures

DOE PAGES

Mazzaro, Laura J.; Munoz-Esparza, Domingo; Lundquist, Julie K.; ...

2017-07-06

Multiscale atmospheric simulations can be computationally prohibitive, as they require large domains and fine spatiotemporal resolutions. Grid-nesting can alleviate this by bridging mesoscales and microscales, but one turbulence scheme must run at resolutions within a range of scales known as the terra incognita (TI). TI grid-cell sizes can violate both mesoscale and microscale subgrid-scale parametrization assumptions, resulting in unrealistic flow structures. Herein we assess the impact of unrealistic lateral boundary conditions from parent mesoscale simulations at TI resolutions on nested large eddy simulations (LES), to determine whether parent domains bias the nested LES. We present a series of idealized nestedmore » mesoscale-to-LES runs of a dry convective boundary layer (CBL) with different parent resolutions in the TI. We compare the nested LES with a stand-alone LES with periodic boundary conditions. The nested LES domains develop ~20% smaller convective structures, while potential temperature profiles are nearly identical for both the mesoscales and LES simulations. The horizontal wind speed and surface wind shear in the nested simulations closely resemble the reference LES. Heat fluxes are overestimated by up to ~0.01 K m s –1 in the top half of the PBL for all nested simulations. Overestimates of turbulent kinetic energy (TKE) and Reynolds stress in the nested domains are proportional to the parent domain's grid-cell size, and are almost eliminated for the simulation with the finest parent grid-cell size. Furthermore, based on these results, we recommend that LES of the CBL be forced by mesoscale simulations with the finest practical resolution.« less

Three-dimensional electrical resistivity model of a nuclear waste disposal site

NASA Astrophysics Data System (ADS)

Rucker, Dale F.; Levitt, Marc T.; Greenwood, William J.

2009-12-01

A three-dimensional (3D) modeling study was completed on a very large electrical resistivity survey conducted at a nuclear waste site in eastern Washington. The acquisition included 47 pole-pole two-dimensional (2D) resistivity profiles collected along parallel and orthogonal lines over an area of 850 m × 570 m. The data were geo-referenced and inverted using EarthImager3D (EI3D). EI3D runs on a Microsoft 32-bit operating system (e.g. WIN-2K, XP) with a maximum usable memory of 2 GB. The memory limits the size of the domain for the inversion model to 200 m × 200 m, based on the survey electrode density. Therefore, a series of increasing overlapping models were run to evaluate the effectiveness of dividing the survey area into smaller subdomains. The results of the smaller subdomains were compared to the inversion results of a single domain over a larger area using an upgraded form of EI3D that incorporates multi-processing capabilities and 32 GB of RAM memory. The contours from the smaller subdomains showed discontinuity at the boundaries between the adjacent models, which do not match the hydrogeologic expectations given the nature of disposal at the site. At several boundaries, the contours of the low resistivity areas close, leaving the appearance of disconnected plumes or open contours at boundaries are not met with a continuance of the low resistivity plume into the adjacent subdomain. The model results of the single large domain show a continuous monolithic plume within the central and western portion of the site, directly beneath the elongated trenches. It is recommended that where possible, the domain not be subdivided, but instead include as much of the domain as possible given the memory of available computing resources.

Genetic influences on heart rate variability

PubMed Central

Golosheykin, Simon; Grant, Julia D.; Novak, Olga V.; Heath, Andrew C.; Anokhin, Andrey P.

2016-01-01

Heart rate variability (HRV) is the variation of cardiac inter-beat intervals over time resulting largely from the interplay between the sympathetic and parasympathetic branches of the autonomic nervous system. Individual differences in HRV are associated with emotion regulation, personality, psychopathology, cardiovascular health, and mortality. Previous studies have shown significant heritability of HRV measures. Here we extend genetic research on HRV by investigating sex differences in genetic underpinnings of HRV, the degree of genetic overlap among different measurement domains of HRV, and phenotypic and genetic relationships between HRV and the resting heart rate (HR). We performed electrocardiogram (ECG) recordings in a large population-representative sample of young adult twins (n = 1060 individuals) and computed HRV measures from three domains: time, frequency, and nonlinear dynamics. Genetic and environmental influences on HRV measures were estimated using linear structural equation modeling of twin data. The results showed that variability of HRV and HR measures can be accounted for by additive genetic and non-shared environmental influences (AE model), with no evidence for significant shared environmental effects. Heritability estimates ranged from 47 to 64%, with little difference across HRV measurement domains. Genetic influences did not differ between genders for most variables except the square root of the mean squared differences between successive R-R intervals (RMSSD, higher heritability in males) and the ratio of low to high frequency power (LF/HF, distinct genetic factors operating in males and females). The results indicate high phenotypic and especially genetic correlations between HRV measures from different domains, suggesting that >90% of genetic influences are shared across measures. Finally, about 40% of genetic variance in HRV was shared with HR. In conclusion, both HR and HRV measures are highly heritable traits in the general population of young adults, with high degree of genetic overlap across different measurement domains. PMID:27114045

Nested mesoscale-to-LES modeling of the atmospheric boundary layer in the presence of under-resolved convective structures

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

Mazzaro, Laura J.; Munoz-Esparza, Domingo; Lundquist, Julie K.

Multiscale atmospheric simulations can be computationally prohibitive, as they require large domains and fine spatiotemporal resolutions. Grid-nesting can alleviate this by bridging mesoscales and microscales, but one turbulence scheme must run at resolutions within a range of scales known as the terra incognita (TI). TI grid-cell sizes can violate both mesoscale and microscale subgrid-scale parametrization assumptions, resulting in unrealistic flow structures. Herein we assess the impact of unrealistic lateral boundary conditions from parent mesoscale simulations at TI resolutions on nested large eddy simulations (LES), to determine whether parent domains bias the nested LES. We present a series of idealized nestedmore » mesoscale-to-LES runs of a dry convective boundary layer (CBL) with different parent resolutions in the TI. We compare the nested LES with a stand-alone LES with periodic boundary conditions. The nested LES domains develop ~20% smaller convective structures, while potential temperature profiles are nearly identical for both the mesoscales and LES simulations. The horizontal wind speed and surface wind shear in the nested simulations closely resemble the reference LES. Heat fluxes are overestimated by up to ~0.01 K m s –1 in the top half of the PBL for all nested simulations. Overestimates of turbulent kinetic energy (TKE) and Reynolds stress in the nested domains are proportional to the parent domain's grid-cell size, and are almost eliminated for the simulation with the finest parent grid-cell size. Furthermore, based on these results, we recommend that LES of the CBL be forced by mesoscale simulations with the finest practical resolution.« less

A survey of current trends in computational drug repositioning.

PubMed

Li, Jiao; Zheng, Si; Chen, Bin; Butte, Atul J; Swamidass, S Joshua; Lu, Zhiyong

2016-01-01

Computational drug repositioning or repurposing is a promising and efficient tool for discovering new uses from existing drugs and holds the great potential for precision medicine in the age of big data. The explosive growth of large-scale genomic and phenotypic data, as well as data of small molecular compounds with granted regulatory approval, is enabling new developments for computational repositioning. To achieve the shortest path toward new drug indications, advanced data processing and analysis strategies are critical for making sense of these heterogeneous molecular measurements. In this review, we show recent advancements in the critical areas of computational drug repositioning from multiple aspects. First, we summarize available data sources and the corresponding computational repositioning strategies. Second, we characterize the commonly used computational techniques. Third, we discuss validation strategies for repositioning studies, including both computational and experimental methods. Finally, we highlight potential opportunities and use-cases, including a few target areas such as cancers. We conclude with a brief discussion of the remaining challenges in computational drug repositioning. Published by Oxford University Press 2015. This work is written by US Government employees and is in the public domain in the US.

Computational methods for aerodynamic design using numerical optimization

NASA Technical Reports Server (NTRS)

Peeters, M. F.

1983-01-01

Five methods to increase the computational efficiency of aerodynamic design using numerical optimization, by reducing the computer time required to perform gradient calculations, are examined. The most promising method consists of drastically reducing the size of the computational domain on which aerodynamic calculations are made during gradient calculations. Since a gradient calculation requires the solution of the flow about an airfoil whose geometry was slightly perturbed from a base airfoil, the flow about the base airfoil is used to determine boundary conditions on the reduced computational domain. This method worked well in subcritical flow.

Three-dimensional inverse modelling of damped elastic wave propagation in the Fourier domain

NASA Astrophysics Data System (ADS)

Petrov, Petr V.; Newman, Gregory A.

2014-09-01

3-D full waveform inversion (FWI) of seismic wavefields is routinely implemented with explicit time-stepping simulators. A clear advantage of explicit time stepping is the avoidance of solving large-scale implicit linear systems that arise with frequency domain formulations. However, FWI using explicit time stepping may require a very fine time step and (as a consequence) significant computational resources and run times. If the computational challenges of wavefield simulation can be effectively handled, an FWI scheme implemented within the frequency domain utilizing only a few frequencies, offers a cost effective alternative to FWI in the time domain. We have therefore implemented a 3-D FWI scheme for elastic wave propagation in the Fourier domain. To overcome the computational bottleneck in wavefield simulation, we have exploited an efficient Krylov iterative solver for the elastic wave equations approximated with second and fourth order finite differences. The solver does not exploit multilevel preconditioning for wavefield simulation, but is coupled efficiently to the inversion iteration workflow to reduce computational cost. The workflow is best described as a series of sequential inversion experiments, where in the case of seismic reflection acquisition geometries, the data has been laddered such that we first image highly damped data, followed by data where damping is systemically reduced. The key to our modelling approach is its ability to take advantage of solver efficiency when the elastic wavefields are damped. As the inversion experiment progresses, damping is significantly reduced, effectively simulating non-damped wavefields in the Fourier domain. While the cost of the forward simulation increases as damping is reduced, this is counterbalanced by the cost of the outer inversion iteration, which is reduced because of a better starting model obtained from the larger damped wavefield used in the previous inversion experiment. For cross-well data, it is also possible to launch a successful inversion experiment without laddering the damping constants. With this type of acquisition geometry, the solver is still quite effective using a small fixed damping constant. To avoid cycle skipping, we also employ a multiscale imaging approach, in which frequency content of the data is also laddered (with the data now including both reflection and cross-well data acquisition geometries). Thus the inversion process is launched using low frequency data to first recover the long spatial wavelength of the image. With this image as a new starting model, adding higher frequency data refines and enhances the resolution of the image. FWI using laddered frequencies with an efficient damping schemed enables reconstructing elastic attributes of the subsurface at a resolution that approaches half the smallest wavelength utilized to image the subsurface. We show the possibility of effectively carrying out such reconstructions using two to six frequencies, depending upon the application. Using the proposed FWI scheme, massively parallel computing resources are essential for reasonable execution times.

A Columnar Storage Strategy with Spatiotemporal Index for Big Climate Data

NASA Astrophysics Data System (ADS)

Hu, F.; Bowen, M. K.; Li, Z.; Schnase, J. L.; Duffy, D.; Lee, T. J.; Yang, C. P.

2015-12-01

Large collections of observational, reanalysis, and climate model output data may grow to as large as a 100 PB in the coming years, so climate dataset is in the Big Data domain, and various distributed computing frameworks have been utilized to address the challenges by big climate data analysis. However, due to the binary data format (NetCDF, HDF) with high spatial and temporal dimensions, the computing frameworks in Apache Hadoop ecosystem are not originally suited for big climate data. In order to make the computing frameworks in Hadoop ecosystem directly support big climate data, we propose a columnar storage format with spatiotemporal index to store climate data, which will support any project in the Apache Hadoop ecosystem (e.g. MapReduce, Spark, Hive, Impala). With this approach, the climate data will be transferred into binary Parquet data format, a columnar storage format, and spatial and temporal index will be built and attached into the end of Parquet files to enable real-time data query. Then such climate data in Parquet data format could be available to any computing frameworks in Hadoop ecosystem. The proposed approach is evaluated using the NASA Modern-Era Retrospective Analysis for Research and Applications (MERRA) climate reanalysis dataset. Experimental results show that this approach could efficiently overcome the gap between the big climate data and the distributed computing frameworks, and the spatiotemporal index could significantly accelerate data querying and processing.

Domain decomposition for aerodynamic and aeroacoustic analyses, and optimization

NASA Technical Reports Server (NTRS)

Baysal, Oktay

1995-01-01

The overarching theme was the domain decomposition, which intended to improve the numerical solution technique for the partial differential equations at hand; in the present study, those that governed either the fluid flow, or the aeroacoustic wave propagation, or the sensitivity analysis for a gradient-based optimization. The role of the domain decomposition extended beyond the original impetus of discretizing geometrical complex regions or writing modular software for distributed-hardware computers. It induced function-space decompositions and operator decompositions that offered the valuable property of near independence of operator evaluation tasks. The objectives have gravitated about the extensions and implementations of either the previously developed or concurrently being developed methodologies: (1) aerodynamic sensitivity analysis with domain decomposition (SADD); (2) computational aeroacoustics of cavities; and (3) dynamic, multibody computational fluid dynamics using unstructured meshes.

GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a First-Principles All-Electron Code

NASA Astrophysics Data System (ADS)

Huhn, William Paul; Lange, Björn; Yu, Victor; Blum, Volker; Lee, Seyong; Yoon, Mina

Density-functional theory has been well established as the dominant quantum-mechanical computational method in the materials community. Large accurate simulations become very challenging on small to mid-scale computers and require high-performance compute platforms to succeed. GPU acceleration is one promising approach. In this talk, we present a first implementation of all-electron density-functional theory in the FHI-aims code for massively parallel GPU-based platforms. Special attention is paid to the update of the density and to the integration of the Hamiltonian and overlap matrices, realized in a domain decomposition scheme on non-uniform grids. The initial implementation scales well across nodes on ORNL's Titan Cray XK7 supercomputer (8 to 64 nodes, 16 MPI ranks/node) and shows an overall speed up in runtime due to utilization of the K20X Tesla GPUs on each Titan node of 1.4x, with the charge density update showing a speed up of 2x. Further acceleration opportunities will be discussed. Work supported by the LDRD Program of ORNL managed by UT-Battle, LLC, for the U.S. DOE and by the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.

Peptide selectivity between the PDZ domains of human pregnancy-related serine proteases (HtrA1, HtrA2, HtrA3, and HtrA4) can be reshaped by different halogen probes.

PubMed

Sun, Mei-Ling; Sun, Li-Mei; Wang, Yong-Qing

2018-06-01

The human HtrA family of serine proteases (HtrA1, HtrA2, HtrA3, and HtrA4) are the key enzymes associated with pregnancy and closely related to the development and progression of many pathological events. Previously, it was found that halogen substitution at the indole moiety of peptide Trp-1 residue can form a geometrically satisfactory halogen bond with the Drosophila discs large, zona occludens-1 (PDZ) domain of HtrA proteases. Here, we attempt to systematically investigate the effect of substitution with 4 halogen types and 2 indole positions on the binding affinity and specificity of peptide ligands to the 4 HtrA PDZ domains. The complex structures, interaction energies, halogen-bonding strength, and binding affinity of domain-peptide systems were modeled, analyzed, and measured via computational modeling and fluorescence-based assay. It is revealed that there is a compromise between the local rearrangement of halogen bond involving different halogen atoms and the global optimization of domain-peptide interaction; the substitution position is fundamentally important for peptide-binding affinity, while the halogen type can effectively shift peptide selectivity between the 4 domains. The HtrA1-PDZ and HtrA4-PDZ as well as HtrA2-PDZ and HtrA3-PDZ respond similarly to different halogen substitutions of peptide; -Br substitution at R2-position and -I substitution at R4-position are most effective in improving peptide selectivity for HtrA1-PDZ/HtrA4-PDZ and HtrA2-PDZ/HtrA3-PDZ, respectively; -F substitution would not address substantial effect on peptide selectivity for all the 4 domains. Consequently, the binding affinities of a native peptide ligand DSRIWWV -COOH as well as its 4 R2-halogenated counterparts were determined as 1.9, 1.4, 0.5, 0.27, and 0.92 μM, which are basically consistent with computational analysis. This study would help to rationally design selective peptide inhibitors of HtrA family members by using different halogen substitutions. Copyright © 2017 John Wiley & Sons, Ltd.

Influence of computer work under time pressure on cardiac activity.

PubMed

Shi, Ping; Hu, Sijung; Yu, Hongliu

2015-03-01

Computer users are often under stress when required to complete computer work within a required time. Work stress has repeatedly been associated with an increased risk for cardiovascular disease. The present study examined the effects of time pressure workload during computer tasks on cardiac activity in 20 healthy subjects. Heart rate, time domain and frequency domain indices of heart rate variability (HRV) and Poincaré plot parameters were compared among five computer tasks and two rest periods. Faster heart rate and decreased standard deviation of R-R interval were noted in response to computer tasks under time pressure. The Poincaré plot parameters showed significant differences between different levels of time pressure workload during computer tasks, and between computer tasks and the rest periods. In contrast, no significant differences were identified for the frequency domain indices of HRV. The results suggest that the quantitative Poincaré plot analysis used in this study was able to reveal the intrinsic nonlinear nature of the autonomically regulated cardiac rhythm. Specifically, heightened vagal tone occurred during the relaxation computer tasks without time pressure. In contrast, the stressful computer tasks with added time pressure stimulated cardiac sympathetic activity. Copyright © 2015 Elsevier Ltd. All rights reserved.

An Efficient Semi-supervised Learning Approach to Predict SH2 Domain Mediated Interactions.

PubMed

Kundu, Kousik; Backofen, Rolf

2017-01-01

Src homology 2 (SH2) domain is an important subclass of modular protein domains that plays an indispensable role in several biological processes in eukaryotes. SH2 domains specifically bind to the phosphotyrosine residue of their binding peptides to facilitate various molecular functions. For determining the subtle binding specificities of SH2 domains, it is very important to understand the intriguing mechanisms by which these domains recognize their target peptides in a complex cellular environment. There are several attempts have been made to predict SH2-peptide interactions using high-throughput data. However, these high-throughput data are often affected by a low signal to noise ratio. Furthermore, the prediction methods have several additional shortcomings, such as linearity problem, high computational complexity, etc. Thus, computational identification of SH2-peptide interactions using high-throughput data remains challenging. Here, we propose a machine learning approach based on an efficient semi-supervised learning technique for the prediction of 51 SH2 domain mediated interactions in the human proteome. In our study, we have successfully employed several strategies to tackle the major problems in computational identification of SH2-peptide interactions.

Self-consistent field theory simulations of polymers on arbitrary domains

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

Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu; Laachi, Nabil; Delaney, Kris

2016-12-15

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refinemore » the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.« less

Project APhiD: A Lorenz-gauged A-Φ decomposition for parallelized computation of ultra-broadband electromagnetic induction in a fully heterogeneous Earth

NASA Astrophysics Data System (ADS)

Weiss, Chester J.

2013-08-01

An essential element for computational hypothesis testing, data inversion and experiment design for electromagnetic geophysics is a robust forward solver, capable of easily and quickly evaluating the electromagnetic response of arbitrary geologic structure. The usefulness of such a solver hinges on the balance among competing desires like ease of use, speed of forward calculation, scalability to large problems or compute clusters, parsimonious use of memory access, accuracy and by necessity, the ability to faithfully accommodate a broad range of geologic scenarios over extremes in length scale and frequency content. This is indeed a tall order. The present study addresses recent progress toward the development of a forward solver with these properties. Based on the Lorenz-gauged Helmholtz decomposition, a new finite volume solution over Cartesian model domains endowed with complex-valued electrical properties is shown to be stable over the frequency range 10-2-1010 Hz and range 10-3-105 m in length scale. Benchmark examples are drawn from magnetotellurics, exploration geophysics, geotechnical mapping and laboratory-scale analysis, showing excellent agreement with reference analytic solutions. Computational efficiency is achieved through use of a matrix-free implementation of the quasi-minimum-residual (QMR) iterative solver, which eliminates explicit storage of finite volume matrix elements in favor of "on the fly" computation as needed by the iterative Krylov sequence. Further efficiency is achieved through sparse coupling matrices between the vector and scalar potentials whose non-zero elements arise only in those parts of the model domain where the conductivity gradient is non-zero. Multi-thread parallelization in the QMR solver through OpenMP pragmas is used to reduce the computational cost of its most expensive step: the single matrix-vector product at each iteration. High-level MPI communicators farm independent processes to available compute nodes for simultaneous computation of multi-frequency or multi-transmitter responses.

Large Scale Document Inversion using a Multi-threaded Computing System

PubMed Central

Jung, Sungbo; Chang, Dar-Jen; Park, Juw Won

2018-01-01

Current microprocessor architecture is moving towards multi-core/multi-threaded systems. This trend has led to a surge of interest in using multi-threaded computing devices, such as the Graphics Processing Unit (GPU), for general purpose computing. We can utilize the GPU in computation as a massive parallel coprocessor because the GPU consists of multiple cores. The GPU is also an affordable, attractive, and user-programmable commodity. Nowadays a lot of information has been flooded into the digital domain around the world. Huge volume of data, such as digital libraries, social networking services, e-commerce product data, and reviews, etc., is produced or collected every moment with dramatic growth in size. Although the inverted index is a useful data structure that can be used for full text searches or document retrieval, a large number of documents will require a tremendous amount of time to create the index. The performance of document inversion can be improved by multi-thread or multi-core GPU. Our approach is to implement a linear-time, hash-based, single program multiple data (SPMD), document inversion algorithm on the NVIDIA GPU/CUDA programming platform utilizing the huge computational power of the GPU, to develop high performance solutions for document indexing. Our proposed parallel document inversion system shows 2-3 times faster performance than a sequential system on two different test datasets from PubMed abstract and e-commerce product reviews. CCS Concepts •Information systems➝Information retrieval • Computing methodologies➝Massively parallel and high-performance simulations. PMID:29861701

Large Scale Document Inversion using a Multi-threaded Computing System.

PubMed

Jung, Sungbo; Chang, Dar-Jen; Park, Juw Won

2017-06-01

Current microprocessor architecture is moving towards multi-core/multi-threaded systems. This trend has led to a surge of interest in using multi-threaded computing devices, such as the Graphics Processing Unit (GPU), for general purpose computing. We can utilize the GPU in computation as a massive parallel coprocessor because the GPU consists of multiple cores. The GPU is also an affordable, attractive, and user-programmable commodity. Nowadays a lot of information has been flooded into the digital domain around the world. Huge volume of data, such as digital libraries, social networking services, e-commerce product data, and reviews, etc., is produced or collected every moment with dramatic growth in size. Although the inverted index is a useful data structure that can be used for full text searches or document retrieval, a large number of documents will require a tremendous amount of time to create the index. The performance of document inversion can be improved by multi-thread or multi-core GPU. Our approach is to implement a linear-time, hash-based, single program multiple data (SPMD), document inversion algorithm on the NVIDIA GPU/CUDA programming platform utilizing the huge computational power of the GPU, to develop high performance solutions for document indexing. Our proposed parallel document inversion system shows 2-3 times faster performance than a sequential system on two different test datasets from PubMed abstract and e-commerce product reviews. •Information systems➝Information retrieval • Computing methodologies➝Massively parallel and high-performance simulations.

Binary black hole coalescence in the large-mass-ratio limit: The hyperboloidal layer method and waveforms at null infinity

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

Bernuzzi, Sebastiano; Nagar, Alessandro; Zenginoglu, Anil

2011-10-15

We compute and analyze the gravitational waveform emitted to future null infinity by a system of two black holes in the large-mass-ratio limit. We consider the transition from the quasiadiabatic inspiral to plunge, merger, and ringdown. The relative dynamics is driven by a leading order in the mass ratio, 5PN-resummed, effective-one-body (EOB), analytic-radiation reaction. To compute the waveforms, we solve the Regge-Wheeler-Zerilli equations in the time-domain on a spacelike foliation, which coincides with the standard Schwarzschild foliation in the region including the motion of the small black hole, and is globally hyperboloidal, allowing us to include future null infinity inmore » the computational domain by compactification. This method is called the hyperboloidal layer method, and is discussed here for the first time in a study of the gravitational radiation emitted by black hole binaries. We consider binaries characterized by five mass ratios, {nu}=10{sup -2,-3,-4,-5,-6}, that are primary targets of space-based or third-generation gravitational wave detectors. We show significative phase differences between finite-radius and null-infinity waveforms. We test, in our context, the reliability of the extrapolation procedure routinely applied to numerical relativity waveforms. We present an updated calculation of the final and maximum gravitational recoil imparted to the merger remnant by the gravitational wave emission, v{sub kick}{sup end}/(c{nu}{sup 2})=0.04474{+-}0.00007 and v{sub kick}{sup max}/(c{nu}{sup 2})=0.05248{+-}0.00008. As a self-consistency test of the method, we show an excellent fractional agreement (even during the plunge) between the 5PN EOB-resummed mechanical angular momentum loss and the gravitational wave angular momentum flux computed at null infinity. New results concerning the radiation emitted from unstable circular orbits are also presented. The high accuracy waveforms computed here could be considered for the construction of template banks or for calibrating analytic models such as the effective-one-body model.« less

DIVE: A Graph-based Visual Analytics Framework for Big Data

PubMed Central

Rysavy, Steven J.; Bromley, Dennis; Daggett, Valerie

2014-01-01

The need for data-centric scientific tools is growing; domains like biology, chemistry, and physics are increasingly adopting computational approaches. As a result, scientists must now deal with the challenges of big data. To address these challenges, we built a visual analytics platform named DIVE: Data Intensive Visualization Engine. DIVE is a data-agnostic, ontologically-expressive software framework capable of streaming large datasets at interactive speeds. Here we present the technical details of the DIVE platform, multiple usage examples, and a case study from the Dynameomics molecular dynamics project. We specifically highlight our novel contributions to structured data model manipulation and high-throughput streaming of large, structured datasets. PMID:24808197

Speech Enhancement, Gain, and Noise Spectrum Adaptation Using Approximate Bayesian Estimation

PubMed Central

Hao, Jiucang; Attias, Hagai; Nagarajan, Srikantan; Lee, Te-Won; Sejnowski, Terrence J.

2010-01-01

This paper presents a new approximate Bayesian estimator for enhancing a noisy speech signal. The speech model is assumed to be a Gaussian mixture model (GMM) in the log-spectral domain. This is in contrast to most current models in frequency domain. Exact signal estimation is a computationally intractable problem. We derive three approximations to enhance the efficiency of signal estimation. The Gaussian approximation transforms the log-spectral domain GMM into the frequency domain using minimal Kullback–Leiber (KL)-divergency criterion. The frequency domain Laplace method computes the maximum a posteriori (MAP) estimator for the spectral amplitude. Correspondingly, the log-spectral domain Laplace method computes the MAP estimator for the log-spectral amplitude. Further, the gain and noise spectrum adaptation are implemented using the expectation–maximization (EM) algorithm within the GMM under Gaussian approximation. The proposed algorithms are evaluated by applying them to enhance the speeches corrupted by the speech-shaped noise (SSN). The experimental results demonstrate that the proposed algorithms offer improved signal-to-noise ratio, lower word recognition error rate, and less spectral distortion. PMID:20428253

Public Domain Microcomputer Software for Forestry.

ERIC Educational Resources Information Center

Martin, Les

A project was conducted to develop a computer forestry/forest products bibliography applicable to high school and community college vocational/technical programs. The project director contacted curriculum clearinghouses, computer companies, and high school and community college instructors in order to obtain listings of public domain programs for…

Characterization and Measurement of Passive and Active Metamaterial Devices

DTIC Science & Technology

2010-03-01

A periodic bound- ary mirrors the computational domain along an axis. Unit cell boundary conditions mirror the computational domain along two axes... mirrored a number of times in each direction to create a square matrix of ring resonators. Figure 33(b) shows a 4× 4 array. The frequency domain...created by mirroring the previous structure three times. Thus, the dimensions of the particles are identical. The same boundary conditions and spacing

Noise Radiation From a Leading-Edge Slat

NASA Technical Reports Server (NTRS)

Lockard, David P.; Choudhari, Meelan M.

2009-01-01

This paper extends our previous computations of unsteady flow within the slat cove region of a multi-element high-lift airfoil configuration, which showed that both statistical and structural aspects of the experimentally observed unsteady flow behavior can be captured via 3D simulations over a computational domain of narrow spanwise extent. Although such narrow domain simulation can account for the spanwise decorrelation of the slat cove fluctuations, the resulting database cannot be applied towards acoustic predictions of the slat without invoking additional approximations to synthesize the fluctuation field over the rest of the span. This deficiency is partially alleviated in the present work by increasing the spanwise extent of the computational domain from 37.3% of the slat chord to nearly 226% (i.e., 15% of the model span). The simulation database is used to verify consistency with previous computational results and, then, to develop predictions of the far-field noise radiation in conjunction with a frequency-domain Ffowcs-Williams Hawkings solver.

A transformed path integral approach for solution of the Fokker-Planck equation

NASA Astrophysics Data System (ADS)

Subramaniam, Gnana M.; Vedula, Prakash

2017-10-01

A novel path integral (PI) based method for solution of the Fokker-Planck equation is presented. The proposed method, termed the transformed path integral (TPI) method, utilizes a new formulation for the underlying short-time propagator to perform the evolution of the probability density function (PDF) in a transformed computational domain where a more accurate representation of the PDF can be ensured. The new formulation, based on a dynamic transformation of the original state space with the statistics of the PDF as parameters, preserves the non-negativity of the PDF and incorporates short-time properties of the underlying stochastic process. New update equations for the state PDF in a transformed space and the parameters of the transformation (including mean and covariance) that better accommodate nonlinearities in drift and non-Gaussian behavior in distributions are proposed (based on properties of the SDE). Owing to the choice of transformation considered, the proposed method maps a fixed grid in transformed space to a dynamically adaptive grid in the original state space. The TPI method, in contrast to conventional methods such as Monte Carlo simulations and fixed grid approaches, is able to better represent the distributions (especially the tail information) and better address challenges in processes with large diffusion, large drift and large concentration of PDF. Additionally, in the proposed TPI method, error bounds on the probability in the computational domain can be obtained using the Chebyshev's inequality. The benefits of the TPI method over conventional methods are illustrated through simulations of linear and nonlinear drift processes in one-dimensional and multidimensional state spaces. The effects of spatial and temporal grid resolutions as well as that of the diffusion coefficient on the error in the PDF are also characterized.

Towards communication-efficient quantum oblivious key distribution

NASA Astrophysics Data System (ADS)

Panduranga Rao, M. V.; Jakobi, M.

2013-01-01

Symmetrically private information retrieval, a fundamental problem in the field of secure multiparty computation, is defined as follows: A database D of N bits held by Bob is queried by a user Alice who is interested in the bit Db in such a way that (1) Alice learns Db and only Db and (2) Bob does not learn anything about Alice's choice b. While solutions to this problem in the classical domain rely largely on unproven computational complexity theoretic assumptions, it is also known that perfect solutions that guarantee both database and user privacy are impossible in the quantum domain. Jakobi [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.83.022301 83, 022301 (2011)] proposed a protocol for oblivious transfer using well-known quantum key device (QKD) techniques to establish an oblivious key to solve this problem. Their solution provided a good degree of database and user privacy (using physical principles like the impossibility of perfectly distinguishing nonorthogonal quantum states and the impossibility of superluminal communication) while being loss-resistant and implementable with commercial QKD devices (due to the use of the Scarani-Acin-Ribordy-Gisin 2004 protocol). However, their quantum oblivious key distribution (QOKD) protocol requires a communication complexity of O(NlogN). Since modern databases can be extremely large, it is important to reduce this communication as much as possible. In this paper, we first suggest a modification of their protocol wherein the number of qubits that need to be exchanged is reduced to O(N). A subsequent generalization reduces the quantum communication complexity even further in such a way that only a few hundred qubits are needed to be transferred even for very large databases.

Scalable Entity-Based Modeling of Population-Based Systems, Final LDRD Report

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

Cleary, A J; Smith, S G; Vassilevska, T K

2005-01-27

The goal of this project has been to develop tools, capabilities and expertise in the modeling of complex population-based systems via scalable entity-based modeling (EBM). Our initial focal application domain has been the dynamics of large populations exposed to disease-causing agents, a topic of interest to the Department of Homeland Security in the context of bioterrorism. In the academic community, discrete simulation technology based on individual entities has shown initial success, but the technology has not been scaled to the problem sizes or computational resources of LLNL. Our developmental emphasis has been on the extension of this technology to parallelmore » computers and maturation of the technology from an academic to a lab setting.« less

Multiscale smeared finite element model for mass transport in biological tissue: From blood vessels to cells and cellular organelles.

PubMed

Kojic, M; Milosevic, M; Simic, V; Koay, E J; Kojic, N; Ziemys, A; Ferrari, M

2018-05-21

One of the basic and vital processes in living organisms is mass exchange, which occurs on several levels: it goes from blood vessels to cells and organelles within cells. On that path, molecules, as oxygen, metabolic products, drugs, etc. Traverse different macro and micro environments - blood, extracellular/intracellular space, and interior of organelles; and also biological barriers such as walls of blood vessels and membranes of cells and organelles. Many aspects of this mass transport remain unknown, particularly the biophysical mechanisms governing drug delivery. The main research approach relies on laboratory and clinical investigations. In parallel, considerable efforts have been directed to develop computational tools for additional insight into the intricate process of mass exchange and transport. Along these lines, we have recently formulated a composite smeared finite element (CSFE) which is composed of the smeared continuum pressure and concentration fields of the capillary and lymphatic system, and of these fields within tissue. The element offers an elegant and simple procedure which opens up new lines of inquiry and can be applied to large systems such as organs and tumors models. Here, we extend this concept to a multiscale scheme which concurrently couples domains that span from large blood vessels, capillaries and lymph, to cell cytosol and further to organelles of nanometer size. These spatial physical domains are coupled by the appropriate connectivity elements representing biological barriers. The composite finite element has "degrees of freedom" which include pressures and concentrations of all compartments of the vessels-tissue assemblage. The overall model uses the standard, measurable material properties of the continuum biological environments and biological barriers. It can be considered as a framework into which we can incorporate various additional effects (such as electrical or biochemical) for transport through membranes or within cells. This concept and the developed FE software within our package PAK offers a computational tool that can be applied to whole-organ systems, while also including specific domains such as tumors. The solved examples demonstrate the accuracy of this model and its applicability to large biological systems. Copyright © 2018. Published by Elsevier Ltd.

Large eddy simulations of a transcritical round jet submitted to transverse acoustic modulation

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

Gonzalez-Flesca, M.; CNES DLA, 52 Rue Jacques Hillairet, 75612 Paris Cedex; Schmitt, T.

This article reports numerical computations of a turbulent round jet of transcritical fluid (low temperature nitrogen injected under high pressure conditions) surrounded by the same fluid at rest under supercritical conditions (high temperature and high pressure) and submitted to transverse acoustic modulations. The numerical framework relies on large eddy simulation in combination with a real-gas description of thermodynamics and transport properties. A stationary acoustic field is obtained by modulating the normal acoustic velocity at the lateral boundaries of the computational domain. This study specifically focuses on the interaction of the jet with the acoustic field to investigate how the roundmore » transcritical jet changes its shape and mixes with the surrounding fluid. Different modulation amplitudes and frequencies are used to sweep a range of conditions. When the acoustic field is established in the domain, the jet length is notably reduced and the jet is flattened in the spanwise direction. Two regimes of oscillation are identified: for low Strouhal numbers a large amplitude motion is observed, while for higher Strouhal numbers the jet oscillates with a small amplitude around the injector axis. The minimum length is obtained for a Strouhal number of 0.3 and the jet length increases with increasing Strouhal numbers after reaching this minimum value. The mechanism of spanwise deformation is shown to be linked with dynamical effects resulting from reduction of the pressure in the transverse direction in relation with increased velocities on the two sides of the jet. A propagative wave is then introduced in the domain leading to similar effects on the jet, except that a bending is also observed in the acoustic propagation direction. A kinematic model, combining hydrodynamic and acoustic contributions, is derived in a second stage to represent the motion of the jet centerline. This model captures details of the numerical simulations quite well. These various results can serve to interpret observations made on more complex flow configurations such as coaxial jets or jet flames formed by coaxial injectors.« less

Implementing Access to Data Distributed on Many Processors

NASA Technical Reports Server (NTRS)

James, Mark

2006-01-01

A reference architecture is defined for an object-oriented implementation of domains, arrays, and distributions written in the programming language Chapel. This technology primarily addresses domains that contain arrays that have regular index sets with the low-level implementation details being beyond the scope of this discussion. What is defined is a complete set of object-oriented operators that allows one to perform data distributions for domain arrays involving regular arithmetic index sets. What is unique is that these operators allow for the arbitrary regions of the arrays to be fragmented and distributed across multiple processors with a single point of access giving the programmer the illusion that all the elements are collocated on a single processor. Today's massively parallel High Productivity Computing Systems (HPCS) are characterized by a modular structure, with a large number of processing and memory units connected by a high-speed network. Locality of access as well as load balancing are primary concerns in these systems that are typically used for high-performance scientific computation. Data distributions address these issues by providing a range of methods for spreading large data sets across the components of a system. Over the past two decades, many languages, systems, tools, and libraries have been developed for the support of distributions. Since the performance of data parallel applications is directly influenced by the distribution strategy, users often resort to low-level programming models that allow fine-tuning of the distribution aspects affecting performance, but, at the same time, are tedious and error-prone. This technology presents a reusable design of a data-distribution framework for data parallel high-performance applications. Distributions are a means to express locality in systems composed of large numbers of processor and memory components connected by a network. Since distributions have a great effect on the performance of applications, it is important that the distribution strategy is flexible, so its behavior can change depending on the needs of the application. At the same time, high productivity concerns require that the user be shielded from error-prone, tedious details such as communication and synchronization.

Parallel Computation of the Regional Ocean Modeling System (ROMS)

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

Wang, P; Song, Y T; Chao, Y

2005-04-05

The Regional Ocean Modeling System (ROMS) is a regional ocean general circulation modeling system solving the free surface, hydrostatic, primitive equations over varying topography. It is free software distributed world-wide for studying both complex coastal ocean problems and the basin-to-global scale ocean circulation. The original ROMS code could only be run on shared-memory systems. With the increasing need to simulate larger model domains with finer resolutions and on a variety of computer platforms, there is a need in the ocean-modeling community to have a ROMS code that can be run on any parallel computer ranging from 10 to hundreds ofmore » processors. Recently, we have explored parallelization for ROMS using the MPI programming model. In this paper, an efficient parallelization strategy for such a large-scale scientific software package, based on an existing shared-memory computing model, is presented. In addition, scientific applications and data-performance issues on a couple of SGI systems, including Columbia, the world's third-fastest supercomputer, are discussed.« less

Massively parallel algorithms for real-time wavefront control of a dense adaptive optics system

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

Fijany, A.; Milman, M.; Redding, D.

1994-12-31

In this paper massively parallel algorithms and architectures for real-time wavefront control of a dense adaptive optic system (SELENE) are presented. The authors have already shown that the computation of a near optimal control algorithm for SELENE can be reduced to the solution of a discrete Poisson equation on a regular domain. Although, this represents an optimal computation, due the large size of the system and the high sampling rate requirement, the implementation of this control algorithm poses a computationally challenging problem since it demands a sustained computational throughput of the order of 10 GFlops. They develop a novel algorithm,more » designated as Fast Invariant Imbedding algorithm, which offers a massive degree of parallelism with simple communication and synchronization requirements. Due to these features, this algorithm is significantly more efficient than other Fast Poisson Solvers for implementation on massively parallel architectures. The authors also discuss two massively parallel, algorithmically specialized, architectures for low-cost and optimal implementation of the Fast Invariant Imbedding algorithm.« less

Failure Bounding And Sensitivity Analysis Applied To Monte Carlo Entry, Descent, And Landing Simulations

NASA Technical Reports Server (NTRS)

Gaebler, John A.; Tolson, Robert H.

2010-01-01

In the study of entry, descent, and landing, Monte Carlo sampling methods are often employed to study the uncertainty in the designed trajectory. The large number of uncertain inputs and outputs, coupled with complicated non-linear models, can make interpretation of the results difficult. Three methods that provide statistical insights are applied to an entry, descent, and landing simulation. The advantages and disadvantages of each method are discussed in terms of the insights gained versus the computational cost. The first method investigated was failure domain bounding which aims to reduce the computational cost of assessing the failure probability. Next a variance-based sensitivity analysis was studied for the ability to identify which input variable uncertainty has the greatest impact on the uncertainty of an output. Finally, probabilistic sensitivity analysis is used to calculate certain sensitivities at a reduced computational cost. These methods produce valuable information that identifies critical mission parameters and needs for new technology, but generally at a significant computational cost.

Interacting particle systems in time-dependent geometries

NASA Astrophysics Data System (ADS)

Ali, A.; Ball, R. C.; Grosskinsky, S.; Somfai, E.

2013-09-01

Many complex structures and stochastic patterns emerge from simple kinetic rules and local interactions, and are governed by scale invariance properties in combination with effects of the global geometry. We consider systems that can be described effectively by space-time trajectories of interacting particles, such as domain boundaries in two-dimensional growth or river networks. We study trajectories embedded in time-dependent geometries, and the main focus is on uniformly expanding or decreasing domains for which we obtain an exact mapping to simple fixed domain systems while preserving the local scale invariance properties. This approach was recently introduced in Ali et al (2013 Phys. Rev. E 87 020102(R)) and here we provide a detailed discussion on its applicability for self-affine Markovian models, and how it can be adapted to self-affine models with memory or explicit time dependence. The mapping corresponds to a nonlinear time transformation which converges to a finite value for a large class of trajectories, enabling an exact analysis of asymptotic properties in expanding domains. We further provide a detailed discussion of different particle interactions and generalized geometries. All our findings are based on exact computations and are illustrated numerically for various examples, including Lévy processes and fractional Brownian motion.

A novel CFS-PML boundary condition for transient electromagnetic simulation using a fictitious wave domain method

NASA Astrophysics Data System (ADS)

Hu, Yanpu; Egbert, Gary; Ji, Yanju; Fang, Guangyou

2017-01-01

In this study, we apply fictitious wave domain (FWD) methods, based on the correspondence principle for the wave and diffusion fields, to finite difference (FD) modeling of transient electromagnetic (TEM) diffusion problems for geophysical applications. A novel complex frequency shifted perfectly matched layer (PML) boundary condition is adapted to the FWD to truncate the computational domain, with the maximum electromagnetic wave propagation velocity in the FWD used to set the absorbing parameters for the boundary layers. Using domains of varying spatial extent we demonstrate that these boundary conditions offer significant improvements over simpler PML approaches, which can result in spurious reflections and large errors in the FWD solutions, especially for low frequencies and late times. In our development, resistive air layers are directly included in the FWD, allowing simulation of TEM responses in the presence of topography, as is commonly encountered in geophysical applications. We compare responses obtained by our new FD-FWD approach and with the spectral Lanczos decomposition method on 3-D resistivity models of varying complexity. The comparisons demonstrate that our absorbing boundary condition in FWD for the TEM diffusion problems works well even in complex high-contrast conductivity models.

Public-domain-software solution to data-access problems for numerical modelers

USGS Publications Warehouse

Jenter, Harry; Signell, Richard

1992-01-01

Unidata's network Common Data Form, netCDF, provides users with an efficient set of software for scientific-data-storage, retrieval, and manipulation. The netCDF file format is machine-independent, direct-access, self-describing, and in the public domain, thereby alleviating many problems associated with accessing output from large hydrodynamic models. NetCDF has programming interfaces in both the Fortran and C computer language with an interface to C++ planned for release in the future. NetCDF also has an abstract data type that relieves users from understanding details of the binary file structure; data are written and retrieved by an intuitive, user-supplied name rather than by file position. Users are aided further by Unidata's inclusion of the Common Data Language, CDL, a printable text-equivalent of the contents of a netCDF file. Unidata provides numerous operators and utilities for processing netCDF files. In addition, a number of public-domain and proprietary netCDF utilities from other sources are available at this time or will be available later this year. The U.S. Geological Survey has produced and is producing a number of public-domain netCDF utilities.

Finite difference time domain calculation of transients in antennas with nonlinear loads

NASA Technical Reports Server (NTRS)

Luebbers, Raymond J.; Beggs, John H.; Kunz, Karl S.; Chamberlin, Kent

1991-01-01

Determining transient electromagnetic fields in antennas with nonlinear loads is a challenging problem. Typical methods used involve calculating frequency domain parameters at a large number of different frequencies, then applying Fourier transform methods plus nonlinear equation solution techniques. If the antenna is simple enough so that the open circuit time domain voltage can be determined independently of the effects of the nonlinear load on the antennas current, time stepping methods can be applied in a straightforward way. Here, transient fields for antennas with more general geometries are calculated directly using Finite Difference Time Domain (FDTD) methods. In each FDTD cell which contains a nonlinear load, a nonlinear equation is solved at each time step. As a test case, the transient current in a long dipole antenna with a nonlinear load excited by a pulsed plane wave is computed using this approach. The results agree well with both calculated and measured results previously published. The approach given here extends the applicability of the FDTD method to problems involving scattering from targets, including nonlinear loads and materials, and to coupling between antennas containing nonlinear loads. It may also be extended to propagation through nonlinear materials.

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.

Triangular node for Transmission-Line Modeling (TLM) applied to bio-heat transfer.

PubMed

Milan, Hugo F M; Gebremedhin, Kifle G

2016-12-01

Transmission-Line Modeling (TLM) is a numerical method used to solve complex and time-domain bio-heat transfer problems. In TLM, rectangles are used to discretize two-dimensional problems. The drawback in using rectangular shapes is that instead of refining only the domain of interest, a large additional domain will also be refined in the x and y axes, which results in increased computational time and memory space. In this paper, we developed a triangular node for TLM applied to bio-heat transfer that does not have the drawback associated with the rectangular nodes. The model includes heat source, blood perfusion (advection), boundary conditions and initial conditions. The boundary conditions could be adiabatic, temperature, heat flux, or convection. A matrix equation for TLM, which simplifies the solution of time-domain problems or solves steady-state problems, was also developed. The predicted results were compared against results obtained from the solution of a simplified two-dimensional problem, and they agreed within 1% for a mesh length of triangular faces of 59µm±9µm (mean±standard deviation) and a time step of 1ms. Copyright © 2016 Elsevier Ltd. All rights reserved.

RAPPORT: running scientific high-performance computing applications on the cloud.

PubMed

Cohen, Jeremy; Filippis, Ioannis; Woodbridge, Mark; Bauer, Daniela; Hong, Neil Chue; Jackson, Mike; Butcher, Sarah; Colling, David; Darlington, John; Fuchs, Brian; Harvey, Matt

2013-01-28

Cloud computing infrastructure is now widely used in many domains, but one area where there has been more limited adoption is research computing, in particular for running scientific high-performance computing (HPC) software. The Robust Application Porting for HPC in the Cloud (RAPPORT) project took advantage of existing links between computing researchers and application scientists in the fields of bioinformatics, high-energy physics (HEP) and digital humanities, to investigate running a set of scientific HPC applications from these domains on cloud infrastructure. In this paper, we focus on the bioinformatics and HEP domains, describing the applications and target cloud platforms. We conclude that, while there are many factors that need consideration, there is no fundamental impediment to the use of cloud infrastructure for running many types of HPC applications and, in some cases, there is potential for researchers to benefit significantly from the flexibility offered by cloud platforms.

Note on: 'EMLCLLER-A program for computing the EM response of a large loop source over a layered earth model' by N.P. Singh and T. Mogi, Computers & Geosciences 29 (2003) 1301-1307

NASA Astrophysics Data System (ADS)

Jamie, Majid

2016-11-01

Singh and Mogi (2003) presented a forward modeling (FWD) program, coded in FORTRAN 77 called "EMLCLLER", which is capable of computing the frequency-domain electromagnetic (EM) response of a large circular loop, in terms of vertical magnetic component (Hz), over 1D layer earth models; computations at this program could be performed by assuming variable transmitter-receiver configurations and incorporating both conduction and displacement currents into computations. Integral equations at this program are computed through digital linear filters based on the Hankel transforms together with analytic solutions based on hyper-geometric functions. Despite capabilities of EMLCLLER, there are some mistakes at this program that make its FWD results unreliable. The mistakes in EMLCLLER arise in using wrong algorithm for computing reflection coefficient of the EM wave in TE-mode (rTE), and using flawed algorithms for computing phase and normalized phase values relating to Hz; in this paper corrected form of these mistakes are presented. Moreover, in order to illustrate how these mistakes can affect FWD results, EMLCLLER and corrected version of this program presented in this paper titled "EMLCLLER_Corr" are conducted on different two- and three-layered earth models; afterwards their FWD results in terms of real and imaginary parts of Hz, its normalized amplitude, and the corresponding normalized phase curves are plotted versus frequency and compared to each other. In addition, in Singh and Mogi (2003) extra derivations for computing radial component of the magnetic field (Hr) and angular component of the electric field (Eϕ) are also presented where the numerical solution presented for Hr is incorrect; in this paper the correct numerical solution for this derivation is also presented.

GrigoraSNPs: Optimized Analysis of SNPs for DNA Forensics.

PubMed

Ricke, Darrell O; Shcherbina, Anna; Michaleas, Adam; Fremont-Smith, Philip

2018-04-16

High-throughput sequencing (HTS) of single nucleotide polymorphisms (SNPs) enables additional DNA forensic capabilities not attainable using traditional STR panels. However, the inclusion of sets of loci selected for mixture analysis, extended kinship, phenotype, biogeographic ancestry prediction, etc., can result in large panel sizes that are difficult to analyze in a rapid fashion. GrigoraSNP was developed to address the allele-calling bottleneck that was encountered when analyzing SNP panels with more than 5000 loci using HTS. GrigoraSNPs uses a MapReduce parallel data processing on multiple computational threads plus a novel locus-identification hashing strategy leveraging target sequence tags. This tool optimizes the SNP calling module of the DNA analysis pipeline with runtimes that scale linearly with the number of HTS reads. Results are compared with SNP analysis pipelines implemented with SAMtools and GATK. GrigoraSNPs removes a computational bottleneck for processing forensic samples with large HTS SNP panels. Published 2018. This article is a U.S. Government work and is in the public domain in the USA.

Modeling boundary-layer transition in direct and large-eddy simulations using parabolized stability equations

NASA Astrophysics Data System (ADS)

Lozano-Durán, A.; Hack, M. J. P.; Moin, P.

2018-02-01

We examine the potential of the nonlinear parabolized stability equations (PSE) to provide an accurate yet computationally efficient treatment of the growth of disturbances in H-type transition to turbulence. The PSE capture the nonlinear interactions that eventually induce breakdown to turbulence and can as such identify the onset of transition without relying on empirical correlations. Since the local PSE solution at the onset of transition is a close approximation of the Navier-Stokes equations, it provides a natural inflow condition for direct numerical simulations (DNS) and large-eddy simulations (LES) by avoiding nonphysical transients. We show that a combined PSE-DNS approach, where the pretransitional region is modeled by the PSE, can reproduce the skin-friction distribution and downstream turbulent statistics from a DNS of the full domain. When the PSE are used in conjunction with wall-resolved and wall-modeled LES, the computational cost in both the laminar and turbulent regions is reduced by several orders of magnitude compared to DNS.

Large-eddy simulations with wall models

NASA Technical Reports Server (NTRS)

Cabot, W.

1995-01-01

The near-wall viscous and buffer regions of wall-bounded flows generally require a large expenditure of computational resources to be resolved adequately, even in large-eddy simulation (LES). Often as much as 50% of the grid points in a computational domain are devoted to these regions. The dense grids that this implies also generally require small time steps for numerical stability and/or accuracy. It is commonly assumed that the inner wall layers are near equilibrium, so that the standard logarithmic law can be applied as the boundary condition for the wall stress well away from the wall, for example, in the logarithmic region, obviating the need to expend large amounts of grid points and computational time in this region. This approach is commonly employed in LES of planetary boundary layers, and it has also been used for some simple engineering flows. In order to calculate accurately a wall-bounded flow with coarse wall resolution, one requires the wall stress as a boundary condition. The goal of this work is to determine the extent to which equilibrium and boundary layer assumptions are valid in the near-wall regions, to develop models for the inner layer based on such assumptions, and to test these modeling ideas in some relatively simple flows with different pressure gradients, such as channel flow and flow over a backward-facing step. Ultimately, models that perform adequately in these situations will be applied to more complex flow configurations, such as an airfoil.

Large-Eddy Simulation of the Impact of Great Garuda Project on Wind and Thermal Environment over Built-Up Area in Jakarta

NASA Astrophysics Data System (ADS)

Yucel, M.; Sueishi, T.; Inagaki, A.; Kanda, M.

2017-12-01

`Great Garuda' project is an eagle-shaped offshore structure with 17 artificial islands. This project has been designed for the coastal protection and land reclamation of Jakarta due to catastrophic flooding in the city. It offers an urban generation for 300.000 inhabitants and 600.000 workers in addition to its water safety goal. A broad coalition of Indonesian scientists has criticized the project for being negative impacts on the surrounding environment. Despite the vast research by Indonesian scientist on maritime environment, studies on wind and thermal environment over built-up area are still lacking. However, the construction of the various islands off the coast may result changes in wind patterns and thermal environment due to the alteration of the coastline and urbanization in the Jakarta Bay. Therefore, it is important to understand the airflow within the urban canopy in case of unpredictable gust events. These gust events may occur through the closely-packed high-rise buildings and pedestrians may be harmed from such gusts. Accordingly, we used numerical simulations to investigate the impact of the sea wall and the artificial islands over built-up area and, the intensity of wind gusts at the pedestrian level. Considering the fact that the size of turbulence organized structure sufficiently large computational domain is required. Therefore, a 19.2km×4.8km×1.0 km simulation domain with 2-m resolution in all directions was created to explicitly resolve the detailed shapes of buildings and the flow at the pedestrian level. This complex computation was accomplished by implementing a large-eddy simulation (LES) model. Two case studies were conducted considering the effect of realistic surface roughness and upward heat flux. Case_1 was conducted based on the current built environment and Case_2 for investigating the effect of the project on the chosen coastal region of the city. Fig.1 illustrates the schematic of the large-eddy simulation domains of two cases with and without Great Garuda Sea Wall and 17 artificial islands. 3D model of Great Garuda is shown in Fig.2. In addition to the cases mentioned above, the simulation will be generated assigning more realistic heat flux outputs from energy balance model and, inflow boundary conditions coupling with mesoscale model (Weather Research and Forecast model).

Proteomics, lipidomics, metabolomics: a mass spectrometry tutorial from a computer scientist's point of view.

PubMed

Smith, Rob; Mathis, Andrew D; Ventura, Dan; Prince, John T

2014-01-01

For decades, mass spectrometry data has been analyzed to investigate a wide array of research interests, including disease diagnostics, biological and chemical theory, genomics, and drug development. Progress towards solving any of these disparate problems depends upon overcoming the common challenge of interpreting the large data sets generated. Despite interim successes, many data interpretation problems in mass spectrometry are still challenging. Further, though these challenges are inherently interdisciplinary in nature, the significant domain-specific knowledge gap between disciplines makes interdisciplinary contributions difficult. This paper provides an introduction to the burgeoning field of computational mass spectrometry. We illustrate key concepts, vocabulary, and open problems in MS-omics, as well as provide invaluable resources such as open data sets and key search terms and references. This paper will facilitate contributions from mathematicians, computer scientists, and statisticians to MS-omics that will fundamentally improve results over existing approaches and inform novel algorithmic solutions to open problems.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics.

PubMed

Danel, J-F; Kazandjian, L; Zérah, G

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.; Zérah, G.

2012-06-01

Computations of the self-diffusion coefficient and viscosity in warm dense matter are presented with an emphasis on obtaining numerical convergence and a careful evaluation of the standard deviation. The transport coefficients are computed with the Green-Kubo relation and orbital-free molecular dynamics at the Thomas-Fermi-Dirac level. The numerical parameters are varied until the Green-Kubo integral is equal to a constant in the t→+∞ limit; the transport coefficients are deduced from this constant and not by extrapolation of the Green-Kubo integral. The latter method, which gives rise to an unknown error, is tested for the computation of viscosity; it appears that it should be used with caution. In the large domain of coupling constant considered, both the self-diffusion coefficient and viscosity turn out to be well approximated by simple analytical laws using a single effective atomic number calculated in the average-atom model.

Strategies for concurrent processing of complex algorithms in data driven architectures

NASA Technical Reports Server (NTRS)

Stoughton, John W.; Mielke, Roland R.

1988-01-01

The purpose is to document research to develop strategies for concurrent processing of complex algorithms in data driven architectures. The problem domain consists of decision-free algorithms having large-grained, computationally complex primitive operations. Such are often found in signal processing and control applications. The anticipated multiprocessor environment is a data flow architecture containing between two and twenty computing elements. Each computing element is a processor having local program memory, and which communicates with a common global data memory. A new graph theoretic model called ATAMM which establishes rules for relating a decomposed algorithm to its execution in a data flow architecture is presented. The ATAMM model is used to determine strategies to achieve optimum time performance and to develop a system diagnostic software tool. In addition, preliminary work on a new multiprocessor operating system based on the ATAMM specifications is described.

Achieving a high mode count in the exact electromagnetic simulation of diffractive optical elements.

PubMed

Junker, André; Brenner, Karl-Heinz

2018-03-01

The application of rigorous optical simulation algorithms, both in the modal as well as in the time domain, is known to be limited to the nano-optical scale due to severe computing time and memory constraints. This is true even for today's high-performance computers. To address this problem, we develop the fast rigorous iterative method (FRIM), an algorithm based on an iterative approach, which, under certain conditions, allows solving also large-size problems approximation free. We achieve this in the case of a modal representation by avoiding the computationally complex eigenmode decomposition. Thereby, the numerical cost is reduced from O(N 3 ) to O(N log N), enabling a simulation of structures like certain diffractive optical elements with a significantly higher mode count than presently possible. Apart from speed, another major advantage of the iterative FRIM over standard modal methods is the possibility to trade runtime against accuracy.

Permittivity and conductivity parameter estimations using full waveform inversion

NASA Astrophysics Data System (ADS)

Serrano, Jheyston O.; Ramirez, Ana B.; Abreo, Sergio A.; Sadler, Brian M.

2018-04-01

Full waveform inversion of Ground Penetrating Radar (GPR) data is a promising strategy to estimate quantitative characteristics of the subsurface such as permittivity and conductivity. In this paper, we propose a methodology that uses Full Waveform Inversion (FWI) in time domain of 2D GPR data to obtain highly resolved images of the permittivity and conductivity parameters of the subsurface. FWI is an iterative method that requires a cost function to measure the misfit between observed and modeled data, a wave propagator to compute the modeled data and an initial velocity model that is updated at each iteration until an acceptable decrease of the cost function is reached. The use of FWI with GPR are expensive computationally because it is based on the computation of the electromagnetic full wave propagation. Also, the commercially available acquisition systems use only one transmitter and one receiver antenna at zero offset, requiring a large number of shots to scan a single line.

Physics of the 1 Teraflop RIKEN-BNL-Columbia QCD project. Proceedings of RIKEN BNL Research Center workshop: Volume 13

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

NONE

1998-10-16

A workshop was held at the RIKEN-BNL Research Center on October 16, 1998, as part of the first anniversary celebration for the center. This meeting brought together the physicists from RIKEN-BNL, BNL and Columbia who are using the QCDSP (Quantum Chromodynamics on Digital Signal Processors) computer at the RIKEN-BNL Research Center for studies of QCD. Many of the talks in the workshop were devoted to domain wall fermions, a discretization of the continuum description of fermions which preserves the global symmetries of the continuum, even at finite lattice spacing. This formulation has been the subject of analytic investigation for somemore » time and has reached the stage where large-scale simulations in QCD seem very promising. With the computational power available from the QCDSP computers, scientists are looking forward to an exciting time for numerical simulations of QCD.« less

Automatic violence detection in digital movies

NASA Astrophysics Data System (ADS)

Fischer, Stephan

1996-11-01

Research on computer-based recognition of violence is scant. We are working on the automatic recognition of violence in digital movies, a first step towards the goal of a computer- assisted system capable of protecting children against TV programs containing a great deal of violence. In the video domain a collision detection and a model-mapping to locate human figures are run, while the creation and comparison of fingerprints to find certain events are run int he audio domain. This article centers on the recognition of fist- fights in the video domain and on the recognition of shots, explosions and cries in the audio domain.

APRICOT: an integrated computational pipeline for the sequence-based identification and characterization of RNA-binding proteins.

PubMed

Sharan, Malvika; Förstner, Konrad U; Eulalio, Ana; Vogel, Jörg

2017-06-20

RNA-binding proteins (RBPs) have been established as core components of several post-transcriptional gene regulation mechanisms. Experimental techniques such as cross-linking and co-immunoprecipitation have enabled the identification of RBPs, RNA-binding domains (RBDs) and their regulatory roles in the eukaryotic species such as human and yeast in large-scale. In contrast, our knowledge of the number and potential diversity of RBPs in bacteria is poorer due to the technical challenges associated with the existing global screening approaches. We introduce APRICOT, a computational pipeline for the sequence-based identification and characterization of proteins using RBDs known from experimental studies. The pipeline identifies functional motifs in protein sequences using position-specific scoring matrices and Hidden Markov Models of the functional domains and statistically scores them based on a series of sequence-based features. Subsequently, APRICOT identifies putative RBPs and characterizes them by several biological properties. Here we demonstrate the application and adaptability of the pipeline on large-scale protein sets, including the bacterial proteome of Escherichia coli. APRICOT showed better performance on various datasets compared to other existing tools for the sequence-based prediction of RBPs by achieving an average sensitivity and specificity of 0.90 and 0.91 respectively. The command-line tool and its documentation are available at https://pypi.python.org/pypi/bio-apricot. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Online model evaluation of large-eddy simulations covering Germany with a horizontal resolution of 156 m

NASA Astrophysics Data System (ADS)

Hansen, Akio; Ament, Felix; Lammert, Andrea

2017-04-01

Large-eddy simulations have been performed since several decades, but due to computational limits most studies were restricted to small domains or idealised initial-/boundary conditions. Within the High definition clouds and precipitation for advancing climate prediction (HD(CP)2) project realistic weather forecasting like LES simulations were performed with the newly developed ICON LES model for several days. The domain covers central Europe with a horizontal resolution down to 156 m. The setup consists of more than 3 billion grid cells, by what one 3D dump requires roughly 500 GB. A newly developed online evaluation toolbox was created to check instantaneously for realistic model simulations. The toolbox automatically combines model results with observations and generates several quicklooks for various variables. So far temperature-/humidity profiles, cloud cover, integrated water vapour, precipitation and many more are included. All kind of observations like aircraft observations, soundings or precipitation radar networks are used. For each dataset, a specific module is created, which allows for an easy handling and enhancement of the toolbox. Most of the observations are automatically downloaded from the Standardized Atmospheric Measurement Database (SAMD). The evaluation tool should support scientists at monitoring computational costly model simulations as well as to give a first overview about model's performance. The structure of the toolbox as well as the SAMD database are presented. Furthermore, the toolbox was applied on an ICON LES sensitivity study, where example results are shown.

On the unsupervised analysis of domain-specific Chinese texts

PubMed Central

Deng, Ke; Bol, Peter K.; Li, Kate J.; Liu, Jun S.

2016-01-01

With the growing availability of digitized text data both publicly and privately, there is a great need for effective computational tools to automatically extract information from texts. Because the Chinese language differs most significantly from alphabet-based languages in not specifying word boundaries, most existing Chinese text-mining methods require a prespecified vocabulary and/or a large relevant training corpus, which may not be available in some applications. We introduce an unsupervised method, top-down word discovery and segmentation (TopWORDS), for simultaneously discovering and segmenting words and phrases from large volumes of unstructured Chinese texts, and propose ways to order discovered words and conduct higher-level context analyses. TopWORDS is particularly useful for mining online and domain-specific texts where the underlying vocabulary is unknown or the texts of interest differ significantly from available training corpora. When outputs from TopWORDS are fed into context analysis tools such as topic modeling, word embedding, and association pattern finding, the results are as good as or better than that from using outputs of a supervised segmentation method. PMID:27185919

WPS mediation: An approach to process geospatial data on different computing backends

NASA Astrophysics Data System (ADS)

Giuliani, Gregory; Nativi, Stefano; Lehmann, Anthony; Ray, Nicolas

2012-10-01

The OGC Web Processing Service (WPS) specification allows generating information by processing distributed geospatial data made available through Spatial Data Infrastructures (SDIs). However, current SDIs have limited analytical capacities and various problems emerge when trying to use them in data and computing-intensive domains such as environmental sciences. These problems are usually not or only partially solvable using single computing resources. Therefore, the Geographic Information (GI) community is trying to benefit from the superior storage and computing capabilities offered by distributed computing (e.g., Grids, Clouds) related methods and technologies. Currently, there is no commonly agreed approach to grid-enable WPS. No implementation allows one to seamlessly execute a geoprocessing calculation following user requirements on different computing backends, ranging from a stand-alone GIS server up to computer clusters and large Grid infrastructures. Considering this issue, this paper presents a proof of concept by mediating different geospatial and Grid software packages, and by proposing an extension of WPS specification through two optional parameters. The applicability of this approach will be demonstrated using a Normalized Difference Vegetation Index (NDVI) mediated WPS process, highlighting benefits, and issues that need to be further investigated to improve performances.

Hum-mPLoc 3.0: prediction enhancement of human protein subcellular localization through modeling the hidden correlations of gene ontology and functional domain features.

PubMed

Zhou, Hang; Yang, Yang; Shen, Hong-Bin

2017-03-15

Protein subcellular localization prediction has been an important research topic in computational biology over the last decade. Various automatic methods have been proposed to predict locations for large scale protein datasets, where statistical machine learning algorithms are widely used for model construction. A key step in these predictors is encoding the amino acid sequences into feature vectors. Many studies have shown that features extracted from biological domains, such as gene ontology and functional domains, can be very useful for improving the prediction accuracy. However, domain knowledge usually results in redundant features and high-dimensional feature spaces, which may degenerate the performance of machine learning models. In this paper, we propose a new amino acid sequence-based human protein subcellular location prediction approach Hum-mPLoc 3.0, which covers 12 human subcellular localizations. The sequences are represented by multi-view complementary features, i.e. context vocabulary annotation-based gene ontology (GO) terms, peptide-based functional domains, and residue-based statistical features. To systematically reflect the structural hierarchy of the domain knowledge bases, we propose a novel feature representation protocol denoted as HCM (Hidden Correlation Modeling), which will create more compact and discriminative feature vectors by modeling the hidden correlations between annotation terms. Experimental results on four benchmark datasets show that HCM improves prediction accuracy by 5-11% and F 1 by 8-19% compared with conventional GO-based methods. A large-scale application of Hum-mPLoc 3.0 on the whole human proteome reveals proteins co-localization preferences in the cell. www.csbio.sjtu.edu.cn/bioinf/Hum-mPLoc3/. hbshen@sjtu.edu.cn. Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Protecting the patient by promoting end-user competence in health informatics systems-moves towards a generic health computer user "driving license".

PubMed

Rigby, Michael

2004-03-18

The effectiveness and quality of health informatics systems' support to healthcare delivery are largely determined by two factors-the suitability of the system installed, and the competence of the users. However, the profile of users of large-scale clinical health systems is significantly different from the profile of end-users in other enterprises such as the finance sector, insurance, travel or retail sales. Work with a mental health provider in Ireland, who was introducing a customized electronic patient record (EPR) system, identified the strong legal and ethical importance of adequately skills for the health professionals and others, who would be the system users. The experience identified the need for a clear and comprehensive generic user qualification at a basic but robust level. The European computer driving license (ECDL) has gained wide recognition as a basic generic qualification for users of computer systems. However, health systems and data have a series of characteristics that differentiate them from other data systems. The logical conclusion was the recognition of a need for an additional domain-specific qualification-an "ECDL Health Supplement". Development of this is now being progressed.

Seismic wavefield modeling based on time-domain symplectic and Fourier finite-difference method

NASA Astrophysics Data System (ADS)

Fang, Gang; Ba, Jing; Liu, Xin-xin; Zhu, Kun; Liu, Guo-Chang

2017-06-01

Seismic wavefield modeling is important for improving seismic data processing and interpretation. Calculations of wavefield propagation are sometimes not stable when forward modeling of seismic wave uses large time steps for long times. Based on the Hamiltonian expression of the acoustic wave equation, we propose a structure-preserving method for seismic wavefield modeling by applying the symplectic finite-difference method on time grids and the Fourier finite-difference method on space grids to solve the acoustic wave equation. The proposed method is called the symplectic Fourier finite-difference (symplectic FFD) method, and offers high computational accuracy and improves the computational stability. Using acoustic approximation, we extend the method to anisotropic media. We discuss the calculations in the symplectic FFD method for seismic wavefield modeling of isotropic and anisotropic media, and use the BP salt model and BP TTI model to test the proposed method. The numerical examples suggest that the proposed method can be used in seismic modeling of strongly variable velocities, offering high computational accuracy and low numerical dispersion. The symplectic FFD method overcomes the residual qSV wave of seismic modeling in anisotropic media and maintains the stability of the wavefield propagation for large time steps.

Concurrent processing simulation of the space station

NASA Technical Reports Server (NTRS)

Gluck, R.; Hale, A. L.; Sunkel, John W.

1989-01-01

The development of a new capability for the time-domain simulation of multibody dynamic systems and its application to the study of a large angle rotational maneuvers of the Space Station is described. The effort was divided into three sequential tasks, which required significant advancements of the state-of-the art to accomplish. These were: (1) the development of an explicit mathematical model via symbol manipulation of a flexible, multibody dynamic system; (2) the development of a methodology for balancing the computational load of an explicit mathematical model for concurrent processing; and (3) the implementation and successful simulation of the above on a prototype Custom Architectured Parallel Processing System (CAPPS) containing eight processors. The throughput rate achieved by the CAPPS operating at only 70 percent efficiency, was 3.9 times greater than that obtained sequentially by the IBM 3090 supercomputer simulating the same problem. More significantly, analysis of the results leads to the conclusion that the relative cost effectiveness of concurrent vs. sequential digital computation will grow substantially as the computational load is increased. This is a welcomed development in an era when very complex and cumbersome mathematical models of large space vehicles must be used as substitutes for full scale testing which has become impractical.

Evidence in Support of the Independent Channel Model Describing the Sensorimotor Control of Human Stance Using a Humanoid Robot

PubMed Central

Pasma, Jantsje H.; Assländer, Lorenz; van Kordelaar, Joost; de Kam, Digna; Mergner, Thomas; Schouten, Alfred C.

2018-01-01

The Independent Channel (IC) model is a commonly used linear balance control model in the frequency domain to analyze human balance control using system identification and parameter estimation. The IC model is a rudimentary and noise-free description of balance behavior in the frequency domain, where a stable model representation is not guaranteed. In this study, we conducted firstly time-domain simulations with added noise, and secondly robot experiments by implementing the IC model in a real-world robot (PostuRob II) to test the validity and stability of the model in the time domain and for real world situations. Balance behavior of seven healthy participants was measured during upright stance by applying pseudorandom continuous support surface rotations. System identification and parameter estimation were used to describe the balance behavior with the IC model in the frequency domain. The IC model with the estimated parameters from human experiments was implemented in Simulink for computer simulations including noise in the time domain and robot experiments using the humanoid robot PostuRob II. Again, system identification and parameter estimation were used to describe the simulated balance behavior. Time series, Frequency Response Functions, and estimated parameters from human experiments, computer simulations, and robot experiments were compared with each other. The computer simulations showed similar balance behavior and estimated control parameters compared to the human experiments, in the time and frequency domain. Also, the IC model was able to control the humanoid robot by keeping it upright, but showed small differences compared to the human experiments in the time and frequency domain, especially at high frequencies. We conclude that the IC model, a descriptive model in the frequency domain, can imitate human balance behavior also in the time domain, both in computer simulations with added noise and real world situations with a humanoid robot. This provides further evidence that the IC model is a valid description of human balance control. PMID:29615886