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Sample records for multipole poisson-boltzmann solver

  1. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

    International Nuclear Information System (INIS)

    Fisicaro, G.; Goedecker, S.; Genovese, L.; Andreussi, O.; Marzari, N.

    2016-01-01

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes

  2. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.

    Science.gov (United States)

    Fisicaro, G; Genovese, L; Andreussi, O; Marzari, N; Goedecker, S

    2016-01-07

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

  3. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

    Energy Technology Data Exchange (ETDEWEB)

    Fisicaro, G., E-mail: giuseppe.fisicaro@unibas.ch; Goedecker, S. [Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel (Switzerland); Genovese, L. [University of Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Andreussi, O. [Institute of Computational Science, Università della Svizzera Italiana, Via Giuseppe Buffi 13, CH-6904 Lugano (Switzerland); Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland); Marzari, N. [Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, CH-1015 Lausanne (Switzerland)

    2016-01-07

    The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence, the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equations for neutral and ionic solutions, respectively. In the present work, solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented for the solution of the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of the ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency and allow for the treatment of periodic, free, and slab boundary conditions. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes.

  4. PB-AM: An open-source, fully analytical linear poisson-boltzmann solver.

    Science.gov (United States)

    Felberg, Lisa E; Brookes, David H; Yap, Eng-Hui; Jurrus, Elizabeth; Baker, Nathan A; Head-Gordon, Teresa

    2017-06-05

    We present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized PB equation, for molecules represented as non-overlapping spherical cavities. The PB-AM software package includes the generation of outputs files appropriate for visualization using visual molecular dynamics, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmann Solver (APBS) software package to make it more accessible to a larger group of scientists, educators, and students that are more familiar with the APBS framework. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  5. AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

    Science.gov (United States)

    Koehl, Patrice; Delarue, Marc

    2010-02-14

    The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE

  6. SMPBS: Web server for computing biomolecular electrostatics using finite element solvers of size modified Poisson-Boltzmann equation.

    Science.gov (United States)

    Xie, Yang; Ying, Jinyong; Xie, Dexuan

    2017-03-30

    SMPBS (Size Modified Poisson-Boltzmann Solvers) is a web server for computing biomolecular electrostatics using finite element solvers of the size modified Poisson-Boltzmann equation (SMPBE). SMPBE not only reflects ionic size effects but also includes the classic Poisson-Boltzmann equation (PBE) as a special case. Thus, its web server is expected to have a broader range of applications than a PBE web server. SMPBS is designed with a dynamic, mobile-friendly user interface, and features easily accessible help text, asynchronous data submission, and an interactive, hardware-accelerated molecular visualization viewer based on the 3Dmol.js library. In particular, the viewer allows computed electrostatics to be directly mapped onto an irregular triangular mesh of a molecular surface. Due to this functionality and the fast SMPBE finite element solvers, the web server is very efficient in the calculation and visualization of electrostatics. In addition, SMPBE is reconstructed using a new objective electrostatic free energy, clearly showing that the electrostatics and ionic concentrations predicted by SMPBE are optimal in the sense of minimizing the objective electrostatic free energy. SMPBS is available at the URL: smpbs.math.uwm.edu © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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

    Science.gov (United States)

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

    2018-03-13

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

  8. Fast Multipole-Based Elliptic PDE Solver and Preconditioner

    KAUST Repository

    Ibeid, Huda

    2016-01-01

    extrapolated scalability. Fast multipole methods (FMM) were originally developed for accelerating N-body problems for particle-based methods in astrophysics and molecular dynamics. FMM is more than an N-body solver, however. Recent efforts to view the FMM

  9. Poisson-Boltzmann versus Size-Modified Poisson-Boltzmann Electrostatics Applied to Lipid Bilayers.

    Science.gov (United States)

    Wang, Nuo; Zhou, Shenggao; Kekenes-Huskey, Peter M; Li, Bo; McCammon, J Andrew

    2014-12-26

    Mean-field methods, such as the Poisson-Boltzmann equation (PBE), are often used to calculate the electrostatic properties of molecular systems. In the past two decades, an enhancement of the PBE, the size-modified Poisson-Boltzmann equation (SMPBE), has been reported. Here, the PBE and the SMPBE are reevaluated for realistic molecular systems, namely, lipid bilayers, under eight different sets of input parameters. The SMPBE appears to reproduce the molecular dynamics simulation results better than the PBE only under specific parameter sets, but in general, it performs no better than the Stern layer correction of the PBE. These results emphasize the need for careful discussions of the accuracy of mean-field calculations on realistic systems with respect to the choice of parameters and call for reconsideration of the cost-efficiency and the significance of the current SMPBE formulation.

  10. Fast Multipole-Based Preconditioner for Sparse Iterative Solvers

    KAUST Repository

    Ibeid, Huda; Yokota, Rio; Keyes, David E.

    2014-01-01

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the Fast Multipole Method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxed global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Compared with multilevel methods, it is capable of comparable algebraic convergence rates down to the truncation error of the discretized PDE, and it has superior multicore and distributed memory scalability properties on commodity architecture supercomputers.

  11. Fast Multipole-Based Preconditioner for Sparse Iterative Solvers

    KAUST Repository

    Ibeid, Huda

    2014-05-04

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the Fast Multipole Method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxed global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Compared with multilevel methods, it is capable of comparable algebraic convergence rates down to the truncation error of the discretized PDE, and it has superior multicore and distributed memory scalability properties on commodity architecture supercomputers.

  12. Fast Multipole-Based Elliptic PDE Solver and Preconditioner

    KAUST Repository

    Ibeid, Huda

    2016-12-07

    Exascale systems are predicted to have approximately one billion cores, assuming Gigahertz cores. Limitations on affordable network topologies for distributed memory systems of such massive scale bring new challenges to the currently dominant parallel programing model. Currently, there are many efforts to evaluate the hardware and software bottlenecks of exascale designs. It is therefore of interest to model application performance and to understand what changes need to be made to ensure extrapolated scalability. Fast multipole methods (FMM) were originally developed for accelerating N-body problems for particle-based methods in astrophysics and molecular dynamics. FMM is more than an N-body solver, however. Recent efforts to view the FMM as an elliptic PDE solver have opened the possibility to use it as a preconditioner for even a broader range of applications. In this thesis, we (i) discuss the challenges for FMM on current parallel computers and future exascale architectures, with a focus on inter-node communication, and develop a performance model that considers the communication patterns of the FMM for spatially quasi-uniform distributions, (ii) employ this performance model to guide performance and scaling improvement of FMM for all-atom molecular dynamics simulations of uniformly distributed particles, and (iii) demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Compared with multilevel methods, FMM is capable of comparable algebraic convergence rates down to the truncation error of the discretized PDE, and it has superior multicore and distributed memory scalability properties on commodity

  13. Poisson-Boltzmann-Nernst-Planck model

    International Nuclear Information System (INIS)

    Zheng Qiong; Wei Guowei

    2011-01-01

    The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external

  14. Poisson-Boltzmann-Nernst-Planck model.

    Science.gov (United States)

    Zheng, Qiong; Wei, Guo-Wei

    2011-05-21

    The Poisson-Nernst-Planck (PNP) model is based on a mean-field approximation of ion interactions and continuum descriptions of concentration and electrostatic potential. It provides qualitative explanation and increasingly quantitative predictions of experimental measurements for the ion transport problems in many areas such as semiconductor devices, nanofluidic systems, and biological systems, despite many limitations. While the PNP model gives a good prediction of the ion transport phenomenon for chemical, physical, and biological systems, the number of equations to be solved and the number of diffusion coefficient profiles to be determined for the calculation directly depend on the number of ion species in the system, since each ion species corresponds to one Nernst-Planck equation and one position-dependent diffusion coefficient profile. In a complex system with multiple ion species, the PNP can be computationally expensive and parameter demanding, as experimental measurements of diffusion coefficient profiles are generally quite limited for most confined regions such as ion channels, nanostructures and nanopores. We propose an alternative model to reduce number of Nernst-Planck equations to be solved in complex chemical and biological systems with multiple ion species by substituting Nernst-Planck equations with Boltzmann distributions of ion concentrations. As such, we solve the coupled Poisson-Boltzmann and Nernst-Planck (PBNP) equations, instead of the PNP equations. The proposed PBNP equations are derived from a total energy functional by using the variational principle. We design a number of computational techniques, including the Dirichlet to Neumann mapping, the matched interface and boundary, and relaxation based iterative procedure, to ensure efficient solution of the proposed PBNP equations. Two protein molecules, cytochrome c551 and Gramicidin A, are employed to validate the proposed model under a wide range of bulk ion concentrations and external

  15. A Combined MPI-CUDA Parallel Solution of Linear and Nonlinear Poisson-Boltzmann Equation

    Directory of Open Access Journals (Sweden)

    José Colmenares

    2014-01-01

    Full Text Available The Poisson-Boltzmann equation models the electrostatic potential generated by fixed charges on a polarizable solute immersed in an ionic solution. This approach is often used in computational structural biology to estimate the electrostatic energetic component of the assembly of molecular biological systems. In the last decades, the amount of data concerning proteins and other biological macromolecules has remarkably increased. To fruitfully exploit these data, a huge computational power is needed as well as software tools capable of exploiting it. It is therefore necessary to move towards high performance computing and to develop proper parallel implementations of already existing and of novel algorithms. Nowadays, workstations can provide an amazing computational power: up to 10 TFLOPS on a single machine equipped with multiple CPUs and accelerators such as Intel Xeon Phi or GPU devices. The actual obstacle to the full exploitation of modern heterogeneous resources is efficient parallel coding and porting of software on such architectures. In this paper, we propose the implementation of a full Poisson-Boltzmann solver based on a finite-difference scheme using different and combined parallel schemes and in particular a mixed MPI-CUDA implementation. Results show great speedups when using the two schemes, achieving an 18.9x speedup using three GPUs.

  16. Acceleration of Linear Finite-Difference Poisson-Boltzmann Methods on Graphics Processing Units.

    Science.gov (United States)

    Qi, Ruxi; Botello-Smith, Wesley M; Luo, Ray

    2017-07-11

    Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes. Though great efforts have been put into developing efficient PBE numerical models, challenges still remain due to the high dimensionality of typical biomolecular systems. In this study, we implemented and analyzed commonly used linear PBE solvers for the ever-improving graphics processing units (GPU) for biomolecular simulations, including both standard and preconditioned conjugate gradient (CG) solvers with several alternative preconditioners. Our implementation utilizes the standard Nvidia CUDA libraries cuSPARSE, cuBLAS, and CUSP. Extensive tests show that good numerical accuracy can be achieved given that the single precision is often used for numerical applications on GPU platforms. The optimal GPU performance was observed with the Jacobi-preconditioned CG solver, with a significant speedup over standard CG solver on CPU in our diversified test cases. Our analysis further shows that different matrix storage formats also considerably affect the efficiency of different linear PBE solvers on GPU, with the diagonal format best suited for our standard finite-difference linear systems. Further efficiency may be possible with matrix-free operations and integrated grid stencil setup specifically tailored for the banded matrices in PBE-specific linear systems.

  17. Large Time Behavior of the Vlasov-Poisson-Boltzmann System

    Directory of Open Access Journals (Sweden)

    Li Li

    2013-01-01

    Full Text Available The motion of dilute charged particles can be modeled by Vlasov-Poisson-Boltzmann system. We study the large time stability of the VPB system. To be precise, we prove that when time goes to infinity, the solution of VPB system tends to global Maxwellian state in a rate Ot−∞, by using a method developed for Boltzmann equation without force in the work of Desvillettes and Villani (2005. The improvement of the present paper is the removal of condition on parameter λ as in the work of Li (2008.

  18. A modified Poisson-Boltzmann equation applied to protein adsorption.

    Science.gov (United States)

    Gama, Marlon de Souza; Santos, Mirella Simões; Lima, Eduardo Rocha de Almeida; Tavares, Frederico Wanderley; Barreto, Amaro Gomes Barreto

    2018-01-05

    Ion-exchange chromatography has been widely used as a standard process in purification and analysis of protein, based on the electrostatic interaction between the protein and the stationary phase. Through the years, several approaches are used to improve the thermodynamic description of colloidal particle-surface interaction systems, however there are still a lot of gaps specifically when describing the behavior of protein adsorption. Here, we present an improved methodology for predicting the adsorption equilibrium constant by solving the modified Poisson-Boltzmann (PB) equation in bispherical coordinates. By including dispersion interactions between ions and protein, and between ions and surface, the modified PB equation used can describe the Hofmeister effects. We solve the modified Poisson-Boltzmann equation to calculate the protein-surface potential of mean force, treated as spherical colloid-plate system, as a function of process variables. From the potential of mean force, the Henry constants of adsorption, for different proteins and surfaces, are calculated as a function of pH, salt concentration, salt type, and temperature. The obtained Henry constants are compared with experimental data for several isotherms showing excellent agreement. We have also performed a sensitivity analysis to verify the behavior of different kind of salts and the Hofmeister effects. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Structural interactions in ionic liquids linked to higher-order Poisson-Boltzmann equations

    Science.gov (United States)

    Blossey, R.; Maggs, A. C.; Podgornik, R.

    2017-06-01

    We present a derivation of generalized Poisson-Boltzmann equations starting from classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of the fluid free energy. Under specific symmetry assumptions, and in the linearized regime, the Poisson-Boltzmann equation reduces to a phenomenological equation introduced by Bazant et al. [Phys. Rev. Lett. 106, 046102 (2011)], 10.1103/PhysRevLett.106.046102, whereby the structuring near the surface is determined by bulk coefficients.

  20. Comparison of density functional and modified Poisson-Boltzmann structural properties for a spherical double layer

    Directory of Open Access Journals (Sweden)

    L.B.Bhuiyan

    2005-01-01

    Full Text Available The density functional and modified Poisson-Boltzmann descriptions of a spherical (electric double layer are compared and contrasted vis-a-vis existing Monte Carlo simulation data (for small ion diameter 4.25·10-10 m from the literature for a range of physical parameters such as macroion surface charge, macroion radius, valencies of the small ions, and electrolyte concentration. Overall, the theoretical predictions are seen to be remarkably consistent between themselves, being also in very good agreement with the simulations. Some modified Poisson-Boltzmann results for the zeta potential at small ion diameters of 3 and 2·10-10 m are also reported.

  1. A discontinuous Poisson-Boltzmann equation with interfacial jump: homogenisation and residual error estimate.

    Science.gov (United States)

    Fellner, Klemens; Kovtunenko, Victor A

    2016-01-01

    A nonlinear Poisson-Boltzmann equation with inhomogeneous Robin type boundary conditions at the interface between two materials is investigated. The model describes the electrostatic potential generated by a vector of ion concentrations in a periodic multiphase medium with dilute solid particles. The key issue stems from interfacial jumps, which necessitate discontinuous solutions to the problem. Based on variational techniques, we derive the homogenisation of the discontinuous problem and establish a rigorous residual error estimate up to the first-order correction.

  2. Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson-Boltzmann Solvent.

    Science.gov (United States)

    Molavi Tabrizi, Amirhossein; Goossens, Spencer; Mehdizadeh Rahimi, Ali; Cooper, Christopher D; Knepley, Matthew G; Bardhan, Jaydeep P

    2017-06-13

    We extend the linearized Poisson-Boltzmann (LPB) continuum electrostatic model for molecular solvation to address charge-hydration asymmetry. Our new solvation-layer interface condition (SLIC)/LPB corrects for first-shell response by perturbing the traditional continuum-theory interface conditions at the protein-solvent and the Stern-layer interfaces. We also present a GPU-accelerated treecode implementation capable of simulating large proteins, and our results demonstrate that the new model exhibits significant accuracy improvements over traditional LPB models, while reducing the number of fitting parameters from dozens (atomic radii) to just five parameters, which have physical meanings related to first-shell water behavior at an uncharged interface. In particular, atom radii in the SLIC model are not optimized but uniformly scaled from their Lennard-Jones radii. Compared to explicit-solvent free-energy calculations of individual atoms in small molecules, SLIC/LPB is significantly more accurate than standard parametrizations (RMS error 0.55 kcal/mol for SLIC, compared to RMS error of 3.05 kcal/mol for standard LPB). On parametrizing the electrostatic model with a simple nonpolar component for total molecular solvation free energies, our model predicts octanol/water transfer free energies with an RMS error 1.07 kcal/mol. A more detailed assessment illustrates that standard continuum electrostatic models reproduce total charging free energies via a compensation of significant errors in atomic self-energies; this finding offers a window into improving the accuracy of Generalized-Born theories and other coarse-grained models. Most remarkably, the SLIC model also reproduces positive charging free energies for atoms in hydrophobic groups, whereas standard PB models are unable to generate positive charging free energies regardless of the parametrized radii. The GPU-accelerated solver is freely available online, as is a MATLAB implementation.

  3. Analytical estimation of effective charges at saturation in Poisson-Boltzmann cell models

    International Nuclear Information System (INIS)

    Trizac, Emmanuel; Aubouy, Miguel; Bocquet, Lyderic

    2003-01-01

    We propose a simple approximation scheme for computing the effective charges of highly charged colloids (spherical or cylindrical with infinite length). Within non-linear Poisson-Boltzmann theory, we start from an expression for the effective charge in the infinite-dilution limit which is asymptotically valid for large salt concentrations; this result is then extended to finite colloidal concentration, approximating the salt partitioning effect which relates the salt content in the suspension to that of a dialysing reservoir. This leads to an analytical expression for the effective charge as a function of colloid volume fraction and salt concentration. These results compare favourably with the effective charges at saturation (i.e. in the limit of large bare charge) computed numerically following the standard prescription proposed by Alexander et al within the cell model

  4. Poisson-Boltzmann theory of the charge-induced adsorption of semi-flexible polyelectrolytes.

    Science.gov (United States)

    Ubbink, Job; Khokhlov, Alexei R

    2004-03-15

    A model is suggested for the structure of an adsorbed layer of a highly charged semi-flexible polyelectrolyte on a weakly charged surface of opposite charge sign. The adsorbed phase is thin, owing to the effective reversal of the charge sign of the surface upon adsorption, and ordered, owing to the high surface density of polyelectrolyte strands caused by the generally strong binding between polyelectrolyte and surface. The Poisson-Boltzmann equation for the electrostatic interaction between the array of adsorbed polyelectrolytes and the charged surface is solved for a cylindrical geometry, both numerically, using a finite element method, and analytically within the weak curvature limit under the assumption of excess monovalent salt. For small separations, repulsive surface polarization and counterion osmotic pressure effects dominate over the electrostatic attraction and the resulting electrostatic interaction curve shows a minimum at nonzero separations on the Angstrom scale. The equilibrium density of the adsorbed phase is obtained by minimizing the total free energy under the condition of equality of chemical potential and osmotic pressure of the polyelectrolyte in solution and in the adsorbed phase. For a wide range of ionic conditions and charge densities of the charged surface, the interstrand separation as predicted by the Poisson-Boltzmann model and the analytical theory closely agree. For low to moderate charge densities of the adsorbing surface, the interstrand spacing decreases as a function of the charge density of the charged surface. Above about 0.1 M excess monovalent salt, it is only weakly dependent on the ionic strength. At high charge densities of the adsorbing surface, the interstrand spacing increases with increasing ionic strength, in line with the experiments by Fang and Yang [J. Phys. Chem. B 101, 441 (1997)]. (c) 2004 American Institute of Physics.

  5. Advanced diffusion model in compacted bentonite based on modified Poisson-Boltzmann equations

    International Nuclear Information System (INIS)

    Yotsuji, K.; Tachi, Y.; Nishimaki, Y.

    2012-01-01

    Document available in extended abstract form only. Diffusion and sorption of radionuclides in compacted bentonite are the key processes in the safe geological disposal of radioactive waste. JAEA has developed the integrated sorption and diffusion (ISD) model for compacted bentonite by coupling the pore water chemistry, sorption and diffusion processes in consistent way. The diffusion model accounts consistently for cation excess and anion exclusion in narrow pores in compacted bentonite by the electric double layer (EDL) theory. The firstly developed ISD model could predict the diffusivity of the monovalent cation/anion in compacted bentonite as a function of dry density. This ISD model was modified by considering the visco-electric effect, and applied for diffusion data for various radionuclides measured under wide range of conditions (salinity, density, etc.). This modified ISD model can give better quantitative agreement with diffusion data for monovalent cation/anion, however, the model predictions still disagree with experimental data for multivalent cation and complex species. In this study we extract the additional key factors influencing diffusion model in narrow charged pores, and the effects of these factors were investigated to reach a better understanding of diffusion processes in compacted bentonite. We investigated here the dielectric saturation effect and the excluded volume effect into the present ISD model and numerically solved these modified Poisson-Boltzmann equations. In the vicinity of the negatively charged clay surfaces, it is necessary to evaluate concentration distribution of electrolytes considering the dielectric saturation effects. The Poisson-Boltzmann (P-B) equation coupled with the dielectric saturation effects was solved numerically by using Runge-Kutta and Shooting methods. Figure 1(a) shows the concentration distributions of Na + as numerical solutions of the modified and original P-B equations for 0.01 M pore water, 800 kg m -3

  6. Poisson-Boltzmann theory of charged colloids: limits of the cell model for salty suspensions

    International Nuclear Information System (INIS)

    Denton, A R

    2010-01-01

    Thermodynamic properties of charge-stabilized colloidal suspensions and polyelectrolyte solutions are commonly modelled by implementing the mean-field Poisson-Boltzmann (PB) theory within a cell model. This approach models a bulk system by a single macroion, together with counterions and salt ions, confined to a symmetrically shaped, electroneutral cell. While easing numerical solution of the nonlinear PB equation, the cell model neglects microion-induced interactions and correlations between macroions, precluding modelling of macroion ordering phenomena. An alternative approach, which avoids the artificial constraints of cell geometry, exploits the mapping of a macroion-microion mixture onto a one-component model of pseudo-macroions governed by effective interparticle interactions. In practice, effective-interaction models are usually based on linear-screening approximations, which can accurately describe strong nonlinear screening only by incorporating an effective (renormalized) macroion charge. Combining charge renormalization and linearized PB theories, in both the cell model and an effective-interaction (cell-free) model, we compute osmotic pressures of highly charged colloids and monovalent microions, in Donnan equilibrium with a salt reservoir, over a range of concentrations. By comparing predictions with primitive model simulation data for salt-free suspensions, and with predictions from nonlinear PB theory for salty suspensions, we chart the limits of both the cell model and linear-screening approximations in modelling bulk thermodynamic properties. Up to moderately strong electrostatic couplings, the cell model proves accurate for predicting osmotic pressures of deionized (counterion-dominated) suspensions. With increasing salt concentration, however, the relative contribution of macroion interactions to the osmotic pressure grows, leading predictions from the cell and effective-interaction models to deviate. No evidence is found for a liquid

  7. Stability of Nonlinear Wave Patterns to the Bipolar Vlasov-Poisson-Boltzmann System

    Science.gov (United States)

    Li, Hailiang; Wang, Yi; Yang, Tong; Zhong, Mingying

    2018-04-01

    The main purpose of the present paper is to investigate the nonlinear stability of viscous shock waves and rarefaction waves for the bipolar Vlasov-Poisson-Boltzmann (VPB) system. To this end, motivated by the micro-macro decomposition to the Boltzmann equation in Liu and Yu (Commun Math Phys 246:133-179, 2004) and Liu et al. (Physica D 188:178-192, 2004), we first set up a new micro-macro decomposition around the local Maxwellian related to the bipolar VPB system and give a unified framework to study the nonlinear stability of the basic wave patterns to the system. Then, as applications of this new decomposition, the time-asymptotic stability of the two typical nonlinear wave patterns, viscous shock waves and rarefaction waves are proved for the 1D bipolar VPB system. More precisely, it is first proved that the linear superposition of two Boltzmann shock profiles in the first and third characteristic fields is nonlinearly stable to the 1D bipolar VPB system up to some suitable shifts without the zero macroscopic mass conditions on the initial perturbations. Then the time-asymptotic stability of the rarefaction wave fan to compressible Euler equations is proved for the 1D bipolar VPB system. These two results are concerned with the nonlinear stability of wave patterns for Boltzmann equation coupled with additional (electric) forces, which together with spectral analysis made in Li et al. (Indiana Univ Math J 65(2):665-725, 2016) sheds light on understanding the complicated dynamic behaviors around the wave patterns in the transportation of charged particles under the binary collisions, mutual interactions, and the effect of the electrostatic potential forces.

  8. Ca/Na selectivity coefficients from the Poisson-Boltzmann theory

    International Nuclear Information System (INIS)

    Hedstroem, Magnus; Karnland, Ola

    2010-01-01

    Document available in extended abstract form only. A possible scenario in the post-glacial evolution of the bentonite buffer used in a KBS-3 repository for spent nuclear fuel is that parts of the buffer may erode due to sol formation caused by the extensive swelling of, in particular, Na-montmorillonite in water of low ionic strength. Presence of calcium in the interlayer has been shown to promote gel formation even in electrolytes with ionic strengths in the vicinity of those in glacial melt waters. In order to estimate the amount of calcium in the clay at the onset of glaciation one needs information of the selectivity coefficient for Ca/Na exchange. Hitherto, most experimental data for evaluating the Gaines-Thomas selectivity coefficient, K GT have been obtained in batch experiments, i.e. at high water-to-solid ratios. The conditions in highly compacted bentonite are, however, radically different in many respects, e.g. the interlayer space is on the nanometre scale and the concentration of counterions is in molar range. Therefore we would like to theoretically investigate the transferability of the selectivity coefficients, determined in batch experiments, to compacted conditions. We solve the Poisson-Boltzmann (PB) equation for two parallel charged surfaces in equilibrium with an external NaCl/CaCl 2 mixed solution. Integration of the ion concentration profiles obtained from the PB equation gives the occupancy of Na + and Ca 2+ in the clay. That information together with the composition of the external electrolyte is all that is needed for the calculation of K GT . With a surface layer-charge density of one charge per 145 A 2 , which is close to the value for Wyoming montmorillonite, we find a variation of the selectivity coefficient from about 4 M in batch to 8 M for compacted montmorillonite with dry density 1700 kg/m 3 . The significance as well as the physics behind these results will be presented in detail. The predictions, based on the PB theory, will

  9. Structure of cylindrical electric double layers: Comparison of density functional and modified Poisson-Boltzmann theories with Monte Carlo simulations

    Directory of Open Access Journals (Sweden)

    V.Dorvilien

    2013-01-01

    Full Text Available The structure of cylindrical double layers is studied using a modified Poisson Boltzmann theory and the density functional approach. In the model double layer the electrode is a cylindrical polyion that is infinitely long, impenetrable, and uniformly charged. The polyion is immersed in a sea of equi-sized rigid ions embedded in a dielectric continuum. An in-depth comparison of the theoretically predicted zeta potentials, the mean electrostatic potentials, and the electrode-ion singlet density distributions is made with the corresponding Monte Carlo simulation data. The theories are seen to be consistent in their predictions that include variations in ionic diameters, electrolyte concentrations, and electrode surface charge densities, and are also able to reproduce well some new and existing Monte Carlo results.

  10. THE EFFECT OF CHEMICAL-STRUCTURE UPON THE THERMODYNAMICS OF MICELLIZATION OF MODEL ALKYLARENESULPHONATES - PREDICTION OF MICELLAR PROPERTIES WITH THE POISSON-BOLTZMANN MODEL

    NARCIS (Netherlands)

    Bijma, K; Engberts, J B F N

    This paper describes how the theory of the ''dressed micelle'', which is based on the nonlinear Poisson-Boltzmann equation, can be used to calculate a number of thermodynamic quantities for micellization of sodium p-alkylbenzenesulphonates. From the Gibbs energy of micellization, the enthalpy of

  11. The solution of the Poisson-Boltzmann's equation for self-consistent potential of infinite, random, nonlinear and non-uniform system

    International Nuclear Information System (INIS)

    Rasulova, M.Yu

    1998-01-01

    A study has been made of a system of charged particles and inhomogeneities randomly distributed in accordance with the same law in the neighborhoods of corresponding sites of a planar crystal lattice. The existence and uniqueness of the solution of the generalized Poisson-Boltzmann's equation for the average self-consistent potential and average density of surface charges are proved. (author)

  12. irGPU.proton.Net: Irregular strong charge interaction networks of protonatable groups in protein molecules--a GPU solver using the fast multipole method and statistical thermodynamics.

    Science.gov (United States)

    Kantardjiev, Alexander A

    2015-04-05

    A cluster of strongly interacting ionization groups in protein molecules with irregular ionization behavior is suggestive for specific structure-function relationship. However, their computational treatment is unconventional (e.g., lack of convergence in naive self-consistent iterative algorithm). The stringent evaluation requires evaluation of Boltzmann averaged statistical mechanics sums and electrostatic energy estimation for each microstate. irGPU: Irregular strong interactions in proteins--a GPU solver is novel solution to a versatile problem in protein biophysics--atypical protonation behavior of coupled groups. The computational severity of the problem is alleviated by parallelization (via GPU kernels) which is applied for the electrostatic interaction evaluation (including explicit electrostatics via the fast multipole method) as well as statistical mechanics sums (partition function) estimation. Special attention is given to the ease of the service and encapsulation of theoretical details without sacrificing rigor of computational procedures. irGPU is not just a solution-in-principle but a promising practical application with potential to entice community into deeper understanding of principles governing biomolecule mechanisms. © 2015 Wiley Periodicals, Inc.

  13. Electro-osmosis of non-Newtonian fluids in porous media using lattice Poisson-Boltzmann method.

    Science.gov (United States)

    Chen, Simeng; He, Xinting; Bertola, Volfango; Wang, Moran

    2014-12-15

    Electro-osmosis in porous media has many important applications in various areas such as oil and gas exploitation and biomedical detection. Very often, fluids relevant to these applications are non-Newtonian because of the shear-rate dependent viscosity. The purpose of this study was to investigate the behaviors and physical mechanism of electro-osmosis of non-Newtonian fluids in porous media. Model porous microstructures (granular, fibrous, and network) were created by a random generation-growth method. The nonlinear governing equations of electro-kinetic transport for a power-law fluid were solved by the lattice Poisson-Boltzmann method (LPBM). The model results indicate that: (i) the electro-osmosis of non-Newtonian fluids exhibits distinct nonlinear behaviors compared to that of Newtonian fluids; (ii) when the bulk ion concentration or zeta potential is high enough, shear-thinning fluids exhibit higher electro-osmotic permeability, while shear-thickening fluids lead to the higher electro-osmotic permeability for very low bulk ion concentration or zeta potential; (iii) the effect of the porous medium structure depends significantly on the constitutive parameters: for fluids with large constitutive coefficients strongly dependent on the power-law index, the network structure shows the highest electro-osmotic permeability while the granular structure exhibits the lowest permeability on the entire range of power law indices considered; when the dependence of the constitutive coefficient on the power law index is weaker, different behaviors can be observed especially in case of strong shear thinning. Copyright © 2014 Elsevier Inc. All rights reserved.

  14. A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.

    Science.gov (United States)

    Sun, Hui; Wen, Jiayi; Zhao, Yanxiang; Li, Bo; McCammon, J Andrew

    2015-12-28

    Dielectric boundary based implicit-solvent models provide efficient descriptions of coarse-grained effects, particularly the electrostatic effect, of aqueous solvent. Recent years have seen the initial success of a new such model, variational implicit-solvent model (VISM) [Dzubiella, Swanson, and McCammon Phys. Rev. Lett. 96, 087802 (2006) and J. Chem. Phys. 124, 084905 (2006)], in capturing multiple dry and wet hydration states, describing the subtle electrostatic effect in hydrophobic interactions, and providing qualitatively good estimates of solvation free energies. Here, we develop a phase-field VISM to the solvation of charged molecules in aqueous solvent to include more flexibility. In this approach, a stable equilibrium molecular system is described by a phase field that takes one constant value in the solute region and a different constant value in the solvent region, and smoothly changes its value on a thin transition layer representing a smeared solute-solvent interface or dielectric boundary. Such a phase field minimizes an effective solvation free-energy functional that consists of the solute-solvent interfacial energy, solute-solvent van der Waals interaction energy, and electrostatic free energy described by the Poisson-Boltzmann theory. We apply our model and methods to the solvation of single ions, two parallel plates, and protein complexes BphC and p53/MDM2 to demonstrate the capability and efficiency of our approach at different levels. With a diffuse dielectric boundary, our new approach can describe the dielectric asymmetry in the solute-solvent interfacial region. Our theory is developed based on rigorous mathematical studies and is also connected to the Lum-Chandler-Weeks theory (1999). We discuss these connections and possible extensions of our theory and methods.

  15. Accuracy assessment of the linear Poisson-Boltzmann equation and reparametrization of the OBC generalized Born model for nucleic acids and nucleic acid-protein complexes.

    Science.gov (United States)

    Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

    2015-04-05

    The generalized Born model in the Onufriev, Bashford, and Case (Onufriev et al., Proteins: Struct Funct Genet 2004, 55, 383) implementation has emerged as one of the best compromises between accuracy and speed of computation. For simulations of nucleic acids, however, a number of issues should be addressed: (1) the generalized Born model is based on a linear model and the linearization of the reference Poisson-Boltmann equation may be questioned for highly charged systems as nucleic acids; (2) although much attention has been given to potentials, solvation forces could be much less sensitive to linearization than the potentials; and (3) the accuracy of the Onufriev-Bashford-Case (OBC) model for nucleic acids depends on fine tuning of parameters. Here, we show that the linearization of the Poisson Boltzmann equation has mild effects on computed forces, and that with optimal choice of the OBC model parameters, solvation forces, essential for molecular dynamics simulations, agree well with those computed using the reference Poisson-Boltzmann model. © 2015 Wiley Periodicals, Inc.

  16. Exact Analytic Result of Contact Value for the Density in a Modified Poisson-Boltzmann Theory of an Electrical Double Layer.

    Science.gov (United States)

    Lou, Ping; Lee, Jin Yong

    2009-04-14

    For a simple modified Poisson-Boltzmann (SMPB) theory, taking into account the finite ionic size, we have derived the exact analytic expression for the contact values of the difference profile of the counterion and co-ion, as well as of the sum (density) and product profiles, near a charged planar electrode that is immersed in a binary symmetric electrolyte. In the zero ionic size or dilute limit, these contact values reduce to the contact values of the Poisson-Boltzmann (PB) theory. The analytic results of the SMPB theory, for the difference, sum, and product profiles were compared with the results of the Monte-Carlo (MC) simulations [ Bhuiyan, L. B.; Outhwaite, C. W.; Henderson, D. J. Electroanal. Chem. 2007, 607, 54 ; Bhuiyan, L. B.; Henderson, D. J. Chem. Phys. 2008, 128, 117101 ], as well as of the PB theory. In general, the analytic expression of the SMPB theory gives better agreement with the MC data than the PB theory does. For the difference profile, as the electrode charge increases, the result of the PB theory departs from the MC data, but the SMPB theory still reproduces the MC data quite well, which indicates the importance of including steric effects in modeling diffuse layer properties. As for the product profile, (i) it drops to zero as the electrode charge approaches infinity; (ii) the speed of the drop increases with the ionic size, and these behaviors are in contrast with the predictions of the PB theory, where the product is identically 1.

  17. Aplicação da equação de Poisson-Boltzmann ao cálculo de propriedades dependentes do pH em proteínas Aplications of the Poisson-Boltzmann equation to the calculation of pH-dependent properties in proteins

    Directory of Open Access Journals (Sweden)

    Thereza A. Soares

    2004-08-01

    Full Text Available The ability of biomolecules to catalyze chemical reactions is due chiefly to their sensitivity to variations of the pH in the surrounding environment. The reason for this is that they are made up of chemical groups whose ionization states are modulated by pH changes that are of the order of 0.4 units. The determination of the protonation states of such chemical groups as a function of conformation of the biomolecule and the pH of the environment can be useful in the elucidation of important biological processes from enzymatic catalysis to protein folding and molecular recognition. In the past 15 years, the theory of Poisson-Boltzmann has been successfully used to estimate the pKa of ionizable sites in proteins yielding results, which may differ by 0.1 unit from the experimental values. In this study, we review the theory of Poisson-Boltzmann under the perspective of its application to the calculation of pKa in proteins.

  18. Charge reversal and surface charge amplification in asymmetric valence restricted primitive model planar electric double layers in the modified Poisson-Boltzmann theory

    Directory of Open Access Journals (Sweden)

    L.B. Bhuiyan

    2017-12-01

    Full Text Available The modified Poisson-Boltzmann theory of the restricted primitive model double layer is revisited and recast in a fresh, slightly broader perspective. Derivation of relevant equations follow the techniques utilized in the earlier MPB4 and MPB5 formulations and clarifies the relationship between these. The MPB4, MPB5, and a new formulation of the theory are employed in an analysis of the structure and charge reversal phenomenon in asymmetric 2:1/1:2 valence electrolytes. Furthermore, polarization induced surface charge amplification is studied in 3:1/1:3 systems. The results are compared to the corresponding Monte Carlo simulations. The theories are seen to predict the "exact" simulation data to varying degrees of accuracy ranging from qualitative to almost quantitative. The results from a new version of the theory are found to be of comparable accuracy as the MPB5 results in many situations. However, in some cases involving low electrolyte concentrations, theoretical artifacts in the form of un-physical "shoulders" in the singlet ionic distribution functions are observed.

  19. Accurate Solution of Multi-Region Continuum Biomolecule Electrostatic Problems Using the Linearized Poisson-Boltzmann Equation with Curved Boundary Elements

    Science.gov (United States)

    Altman, Michael D.; Bardhan, Jaydeep P.; White, Jacob K.; Tidor, Bruce

    2009-01-01

    We present a boundary-element method (BEM) implementation for accurately solving problems in biomolecular electrostatics using the linearized Poisson–Boltzmann equation. Motivating this implementation is the desire to create a solver capable of precisely describing the geometries and topologies prevalent in continuum models of biological molecules. This implementation is enabled by the synthesis of four technologies developed or implemented specifically for this work. First, molecular and accessible surfaces used to describe dielectric and ion-exclusion boundaries were discretized with curved boundary elements that faithfully reproduce molecular geometries. Second, we avoided explicitly forming the dense BEM matrices and instead solved the linear systems with a preconditioned iterative method (GMRES), using a matrix compression algorithm (FFTSVD) to accelerate matrix-vector multiplication. Third, robust numerical integration methods were employed to accurately evaluate singular and near-singular integrals over the curved boundary elements. Finally, we present a general boundary-integral approach capable of modeling an arbitrary number of embedded homogeneous dielectric regions with differing dielectric constants, possible salt treatment, and point charges. A comparison of the presented BEM implementation and standard finite-difference techniques demonstrates that for certain classes of electrostatic calculations, such as determining absolute electrostatic solvation and rigid-binding free energies, the improved convergence properties of the BEM approach can have a significant impact on computed energetics. We also demonstrate that the improved accuracy offered by the curved-element BEM is important when more sophisticated techniques, such as non-rigid-binding models, are used to compute the relative electrostatic effects of molecular modifications. In addition, we show that electrostatic calculations requiring multiple solves using the same molecular geometry

  20. Yukawa multipole electrostatics and nontrivial coupling between electrostatic and dispersion interactions in electrolytes

    International Nuclear Information System (INIS)

    Kjellander, Roland; Ramirez, Rosa

    2008-01-01

    An exact treatment of screened electrostatics in electrolyte solutions is presented. In electrolytes the anisotropy of the exponentially decaying electrostatic potential from a molecule extends to the far field region. The full directional dependence of the electrostatic potential from a charged or uncharged molecule remains in the longest range tail (i.e. from all multipole moments). In particular, the range of the potential from an ion and that from an electroneutral polar particle is generally exactly the same. This is in contrast to the case in vacuum or pure polar liquids, where the potential from a single charge is longer ranged than that from a dipole, which is, itself, longer ranged than the one from a quadrupole etc. The orientational dependence of the exponentially screened electrostatic interaction between two molecules in electrolytes is therefore rather complex even at long distances. These facts are formalized in Yukawa multipole expansions of the electrostatic potential and the pair interaction free energy based on the Yukawa function family exp(-κr)/r m , where r is the distance, κ is a decay parameter and m is a positive integer. The expansion is formally exact for electrolytes with molecular solvent and in the primitive model, provided the non-Coulombic interactions between the particles are sufficiently short ranged. The results can also be applied in the Poisson-Boltzmann approximation. Differences and similarities to the ordinary multipole expansion of electrostatics are pointed out. On the other hand, when the non-Coulombic interactions between the constituent particles of the electrolyte solution contain a dispersion 1/r 6 potential, the electrostatic potential from a molecule decays like a power law for long distances rather than as a Yukawa function. This is due to nontrivial coupling between the electrostatic and dispersion interactions. There remains an exponentially decaying component in the electrostatic potential, but it becomes

  1. 15 cm mercury multipole thruster

    Science.gov (United States)

    Longhurst, G. R.; Wilbur, P. J.

    1978-01-01

    A 15 cm multipole ion thruster was adapted for use with mercury propellant. During the optimization process three separable functions of magnetic fields within the discharge chamber were identified: (1) they define the region where the bulk of ionization takes place, (2) they influence the magnitudes and gradients in plasma properties in this region, and (3) they control impedance between the cathode and main discharge plasmas in hollow cathode thrusters. The mechanisms for these functions are discussed. Data from SERT II and cusped magnetic field thrusters are compared with those measured in the multipole thruster. The performance of this thruster is shown to be similar to that of the other two thrusters. Means of achieving further improvement in the performance of the multipole thruster are suggested.

  2. Multipole structure and coordinate systems

    International Nuclear Information System (INIS)

    Burko, Lior M

    2007-01-01

    Multipole expansions depend on the coordinate system, so that coefficients of multipole moments can be set equal to zero by an appropriate choice of coordinates. Therefore, it is meaningless to say that a physical system has a nonvanishing quadrupole moment, say, without specifying which coordinate system is used. (Except if this moment is the lowest non-vanishing one.) This result is demonstrated for the case of two equal like electric charges. Specifically, an adapted coordinate system in which the potential is given by a monopole term only is explicitly found, the coefficients of all higher multipoles vanish identically. It is suggested that this result can be generalized to other potential problems, by making equal coordinate surfaces adapt to the potential problem's equipotential surfaces

  3. Parallel iterative solvers and preconditioners using approximate hierarchical methods

    Energy Technology Data Exchange (ETDEWEB)

    Grama, A.; Kumar, V.; Sameh, A. [Univ. of Minnesota, Minneapolis, MN (United States)

    1996-12-31

    In this paper, we report results of the performance, convergence, and accuracy of a parallel GMRES solver for Boundary Element Methods. The solver uses a hierarchical approximate matrix-vector product based on a hybrid Barnes-Hut / Fast Multipole Method. We study the impact of various accuracy parameters on the convergence and show that with minimal loss in accuracy, our solver yields significant speedups. We demonstrate the excellent parallel efficiency and scalability of our solver. The combined speedups from approximation and parallelism represent an improvement of several orders in solution time. We also develop fast and paralellizable preconditioners for this problem. We report on the performance of an inner-outer scheme and a preconditioner based on truncated Green`s function. Experimental results on a 256 processor Cray T3D are presented.

  4. Differential equations problem solver

    CERN Document Server

    Arterburn, David R

    2012-01-01

    REA's Problem Solvers is a series of useful, practical, and informative study guides. Each title in the series is complete step-by-step solution guide. The Differential Equations Problem Solver enables students to solve difficult problems by showing them step-by-step solutions to Differential Equations problems. The Problem Solvers cover material ranging from the elementary to the advanced and make excellent review books and textbook companions. They're perfect for undergraduate and graduate studies.The Differential Equations Problem Solver is the perfect resource for any class, any exam, and

  5. Giant multipole resonances: perspectives after ten years

    International Nuclear Information System (INIS)

    Bertrand, F.E.

    1980-01-01

    Nearly ten years ago evidence was published for the first of the so-called giant multipole resonances, the giant quadrupole resonance. During the ensuing years research in this field has spread to many nuclear physics laboratories throughout the world. The present status of electric giant multipole resonances is reviewed. 24 figures, 1 table

  6. Maxwell's Multipole Vectors and the CMB

    OpenAIRE

    Weeks, Jeffrey R.

    2004-01-01

    The recently re-discovered multipole vector approach to understanding the harmonic decomposition of the cosmic microwave background traces its roots to Maxwell's Treatise on Electricity and Magnetism. Taking Maxwell's directional derivative approach as a starting point, the present article develops a fast algorithm for computing multipole vectors, with an exposition that is both simpler and better motivated than in the author's previous work. Tests show the resulting algorithm, coded up as a ...

  7. On the multipole moments of charge distributions

    International Nuclear Information System (INIS)

    Khare, P.L.

    1977-01-01

    There are two different standard methods for showing the equivalence of a charge distribution in a small volume tau surrounding a point O, to the superposition of a monopole, a dipole, a quadrupole and poles of higher moments at the point O: (a) to show that the electrostatic potential due to the charge distribution at an outside point is the same as due to these superposed multipoles (including a monopole). (b) to show that the energy of interaction of an external field with the charge distribution is the same as with the superposed equivalent monopole and multipoles. Neither of these methods gives a physical picture of the equivalence of a charge distribution to the superposition of different multipoles. An attempt is made to interpret in physical terms the emergence of the multipoles of different order, that are equivalent to a charge distribution and to show that the magnitudes of the moments of these multipoles are in agreement with the results of both the approaches (a) and (b). This physical interpretation also helps to understand, in a simple manner, some of the wellknown properties of the multipole moments of atoms and nuclei. (K.B.)

  8. Tensor spherical harmonics and tensor multipoles. II. Minkowski space

    International Nuclear Information System (INIS)

    Daumens, M.; Minnaert, P.

    1976-01-01

    The bases of tensor spherical harmonics and of tensor multipoles discussed in the preceding paper are generalized in the Hilbert space of Minkowski tensor fields. The transformation properties of the tensor multipoles under Lorentz transformation lead to the notion of irreducible tensor multipoles. We show that the usual 4-vector multipoles are themselves irreducible, and we build the irreducible tensor multipoles of the second order. We also give their relations with the symmetric tensor multipoles defined by Zerilli for application to the gravitational radiation

  9. Fast multipole preconditioners for sparse matrices arising from elliptic equations

    KAUST Repository

    Ibeid, Huda

    2017-11-09

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the fast multipole method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxable global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Here, we do not discuss the well developed applications of FMM to implement matrix-vector multiplications within Krylov solvers of boundary element methods. Instead, we propose using FMM for the volume-to-volume contribution of inhomogeneous Poisson-like problems, where the boundary integral is a small part of the overall computation. Our method may be used to precondition sparse matrices arising from finite difference/element discretizations, and can handle a broader range of scientific applications. It is capable of algebraic convergence rates down to the truncation error of the discretized PDE comparable to those of multigrid methods, and it offers potentially superior multicore and distributed memory scalability properties on commodity architecture supercomputers. Compared with other methods exploiting the low-rank character of off-diagonal blocks of the dense resolvent operator, FMM-preconditioned Krylov iteration may reduce the amount of communication because it is matrix-free and exploits the tree structure of FMM. We describe our tests in reproducible detail with freely available codes and outline directions for further extensibility.

  10. Fast multipole preconditioners for sparse matrices arising from elliptic equations

    KAUST Repository

    Ibeid, Huda; Yokota, Rio; Pestana, Jennifer; Keyes, David E.

    2017-01-01

    Among optimal hierarchical algorithms for the computational solution of elliptic problems, the fast multipole method (FMM) stands out for its adaptability to emerging architectures, having high arithmetic intensity, tunable accuracy, and relaxable global synchronization requirements. We demonstrate that, beyond its traditional use as a solver in problems for which explicit free-space kernel representations are available, the FMM has applicability as a preconditioner in finite domain elliptic boundary value problems, by equipping it with boundary integral capability for satisfying conditions at finite boundaries and by wrapping it in a Krylov method for extensibility to more general operators. Here, we do not discuss the well developed applications of FMM to implement matrix-vector multiplications within Krylov solvers of boundary element methods. Instead, we propose using FMM for the volume-to-volume contribution of inhomogeneous Poisson-like problems, where the boundary integral is a small part of the overall computation. Our method may be used to precondition sparse matrices arising from finite difference/element discretizations, and can handle a broader range of scientific applications. It is capable of algebraic convergence rates down to the truncation error of the discretized PDE comparable to those of multigrid methods, and it offers potentially superior multicore and distributed memory scalability properties on commodity architecture supercomputers. Compared with other methods exploiting the low-rank character of off-diagonal blocks of the dense resolvent operator, FMM-preconditioned Krylov iteration may reduce the amount of communication because it is matrix-free and exploits the tree structure of FMM. We describe our tests in reproducible detail with freely available codes and outline directions for further extensibility.

  11. Electromagnetic multipole fields of neutron stars

    International Nuclear Information System (INIS)

    Roberts, W.J.

    1979-01-01

    There is now indisputable evidence that some pulsars possess space velocities so high that internal asymmetries in the dynamics of their formation are strongly implied. We develop in this paper a complete formalism for the calculation of the only such mechanism that has yet been subjected to quantitative analysis: electromagnetic recoil radiation. To make the general problem tractable without doing violence to the physics, we have made the following simplifying assumptions: (1) the magnetic induction B in athin shell enclosing the surface can be satisfactorily approximated by a sum of vacuum multipole fields; (2) the star is spherical, and all parts are in good electrical contact; (3) vertical-bar Ω X r vertical-barvery-much-less-thanc everywhere within the star; and (4) the star is surrounded by a vacuum. Our qualitative conclusions hold even if these assumptions are violated, but corrections to our quantitative results required by a relaxation of our assumptions are not easily computed.Given this simple electrodynamic model of a neutron star, we solve the following problems: (1) What electric multipoles are induced by each magnetic multipole. (2) What is the general formula for the recoil produced by the projection on the rotational axis of a net linear momentum flux produced by the rotation of any two magnetic multipoles. (3) What is the set of centered multipoles that represents the field of an arbitrary off-centered multipole. We use these general results go perform a detailed analysis of the linear momentum radiated by an off-centered dipole. We find a force larger by a factor 6 than that obtained for the special case treated in the best previous calculation. In spite of this considerable increase in the computed strengrh of the effect, we still believe it to be too weak to produce the large space velocities observed for pulsars. For the mechanism to be effective, the pulsar must be born rotating near the breakup velocity

  12. Users are problem solvers!

    NARCIS (Netherlands)

    Brouwer-Janse, M.D.

    1991-01-01

    Most formal problem-solving studies use verbal protocol and observational data of problem solvers working on a task. In user-centred product-design projects, observational studies of users are frequently used too. In the latter case, however, systematic control of conditions, indepth analysis and

  13. Permanent multipole magnets with adjustable strength

    International Nuclear Information System (INIS)

    Halbach, K.

    1983-01-01

    Preceded by a short discussion of the motives for using permanent magnets in accelerators, a new type of permanent magnet for use in accelerators is presented. The basic design and most important properties of a quadrople will be described that uses both steel and permanent magnet material. The field gradient produced by this magnet can be adjusted without changing any other aspect of the field produced by this quadrupole. The generalization of this concept to produce other multipole fields, or combination of multipole fields, will also be presented

  14. Giant multipole resonances: an experimental review

    International Nuclear Information System (INIS)

    Bertrand, F.E.

    1979-01-01

    During the past several years experimental evidence has been published for the existance of nondipole giant resonances. These giant multipole resonances, the so-called new giant resonances were first observed through inelastic hadron and electron scattering and such measurements have continued to provide most of the information in this field. A summary is provided of the experimental evidence for these new resonances. The discussion deals only with results from inelastic scattering and only with the electric multipoles. Emphasis is placed on the recent observations of the giant monopole resonance. Results from recent heavy-ion and pion inelastic scattering are discussed. 38 references

  15. Permanent multipole magnets with adjustable strength

    International Nuclear Information System (INIS)

    Halbach, K.

    1983-03-01

    Preceded by a short discussion of the motives for using permanent magnets in accelerators, a new type of permanent magnet for use in accelerators is presented. The basic design and most important properties of a quadrupole will be described that uses both steel and permanent magnet material. The field gradient produced by this magnet can be adjusted without changing any other aspect of the field produced by this quadrupole. The generalization of this concept to produce other multipole fields, or combination of multipole fields, will also be presented

  16. Stream lines for a pure multipole current distribution

    International Nuclear Information System (INIS)

    Gongora-T, A.

    1990-01-01

    We give an equation describing the electric current stream-lines on the surface of a sphere that generates a magnetic field which contains a single multipole component. The equation shows how to wind a coil in order to produce a pure multipole field and helps to give an intuitive grasp of how well existing traps approximate multipoles. (Author)

  17. On multipole moments in general relativity

    International Nuclear Information System (INIS)

    Hoenselaers, C.

    1986-01-01

    In general situations, involving gravitational waves the question of multiple moments in general relativity restricts the author to stationary axisymmetric situations. Here it has been shown that multipole moments, a set of numbers defined at spatial infinity as far away from the source as possible, determine a solution of Einstein's equations uniquely. With the rather powerful methods for generating solutions one might hope to get solutions with predefined multipole moments. Before doing so, however, one needs an efficient algorithm for calculating the moments of a given solution. Chapter 2 deals with a conjecture pertaining to such a calculational procedure and shows it to be not true. There is another context in which multipole moments are important. Consider a system composed of several objects. To separate, if possible, the various parts of their interaction, one needs a definition for multipole moments of individual members of a many body system. In spite of the fact that there is no definition for individual moments, with the exception of mass and angular momentum, Chapter 3 shows what can be done for the double Kerr solution. The authors can identify various terms in he interaction of two aligned Kerr objects and show that gravitational spin-spin interaction is indeed proportional to the product of the angular momenta

  18. Rovibrational matrix elements of the multipole moments

    Indian Academy of Sciences (India)

    Rovibrational matrix elements of the multipole moments ℓ up to rank 10 and of the linear polarizability of the H2 molecule in the condensed phase have been computed taking into account the effect of the intermolecular potential. Comparison with gas phase matrix elements shows that the effect of solid state interactions is ...

  19. Multipole Analysis of Circular Cylindircal Magnetic Systems

    Energy Technology Data Exchange (ETDEWEB)

    Selvaggi, Jerry P. [Rensselaer Polytechnic Inst., Troy, NY (United States)

    2005-12-01

    This thesis deals with an alternate method for computing the external magnetic field from a circular cylindrical magnetic source. The primary objective is to characterize the magnetic source in terms of its equivalent multipole distribution. This multipole distribution must be valid at points close to the cylindrical source and a spherical multipole expansion is ill-equipped to handle this problem; therefore a new method must be introduced. This method, based upon the free-space Green's function in cylindrical coordinates, is developed as an alternative to the more familiar spherical harmonic expansion. A family of special functions, called the toroidal functions or Q-functions, are found to exhibit the necessary properties for analyzing circular cylindrical geometries. In particular, the toroidal function of zeroth order, which comes from the integral formulation of the free-space Green's function in cylindrical coordinates, is employed to handle magnetic sources which exhibit circular cylindrical symmetry. The toroidal functions, also called Q-functions, are the weighting coefficients in a ''Fourier series-like'' expansion which represents the free-space Green's function. It is also called a toroidal expansion. This expansion can be directly employed in electrostatic, magnetostatic, and electrodynamic problems which exhibit cylindrical symmetry. Also, it is shown that they can be used as an alternative to the Elliptic integral formulation. In fact, anywhere that an Elliptic integral appears, one can replace it with its corresponding Q-function representation. A number of problems, using the toroidal expansion formulation, are analyzed and compared to existing known methods in order to validate the results. Also, the equivalent multipole distribution is found for most of the solved problems along with its corresponding physical interpretation. The main application is to characterize the external magnetic field due to a six

  20. High performance simplex solver

    OpenAIRE

    Huangfu, Qi

    2013-01-01

    The dual simplex method is frequently the most efficient technique for solving linear programming (LP) problems. This thesis describes an efficient implementation of the sequential dual simplex method and the design and development of two parallel dual simplex solvers. In serial, many advanced techniques for the (dual) simplex method are implemented, including sparse LU factorization, hyper-sparse linear system solution technique, efficient approaches to updating LU factors and...

  1. Electric circuits problem solver

    CERN Document Server

    REA, Editors of

    2012-01-01

    Each Problem Solver is an insightful and essential study and solution guide chock-full of clear, concise problem-solving gems. All your questions can be found in one convenient source from one of the most trusted names in reference solution guides. More useful, more practical, and more informative, these study aids are the best review books and textbook companions available. Nothing remotely as comprehensive or as helpful exists in their subject anywhere. Perfect for undergraduate and graduate studies.Here in this highly useful reference is the finest overview of electric circuits currently av

  2. Advanced calculus problem solver

    CERN Document Server

    REA, Editors of

    2012-01-01

    Each Problem Solver is an insightful and essential study and solution guide chock-full of clear, concise problem-solving gems. All your questions can be found in one convenient source from one of the most trusted names in reference solution guides. More useful, more practical, and more informative, these study aids are the best review books and textbook companions available. Nothing remotely as comprehensive or as helpful exists in their subject anywhere. Perfect for undergraduate and graduate studies.Here in this highly useful reference is the finest overview of advanced calculus currently av

  3. Self energy QED: Multipole spontaneous emission

    International Nuclear Information System (INIS)

    Salamin, Y.I.

    1990-08-01

    Within the context of Barut's self-field approach, we write the exact expression of the spontaneous atomic decay rate (Phys. Rev. A37, 2284 (1988)), in the long wavelength approximation, in terms of electric- and magnetic-like multipole contributions which are related to the matrix elements of the transition charge and current distributions of the relativistic electron. A number of features of these expressions are discussed and their generalization to interacting composite systems is also pointed out. (author). 8 refs

  4. Self-energy quantum electrodynamics: Multipole radiation

    International Nuclear Information System (INIS)

    Salamin, Y.I.

    1993-01-01

    Within the context of Barut's self-field approach to quantum electrodynamics, it is shown that the exact relativistic expression for the Einstein A-coefficient of atomic spontaneous emission reduces, in the long wavelength approximation, to a form containing electric- and magnetic-like multipole contributions related to the transition charge and current distributions of the relativistic electron. A number of interesting features of the expressions involved are discussed, and their generalization to interacting composite systems is also pointed out. 10 refs

  5. Planar permanent magnet multipoles: Measurements and configurations

    International Nuclear Information System (INIS)

    Cremer, T.; Tatchyn, R.

    1995-05-01

    Biplanar arrays of N rectangular permanent magnet (PM) blocks can be used to generate high quality N-pole fields in close proximity to the array axis. In applications featuring small-diameter charged particle beams, N-poles of adequate quality can be realized at relatively low cost using small volumes of PM material. In this paper we report on recent measurements performed on planar PM multipoles, and discuss techniques for improving the field quality of such devices at distances appreciably far away from the axis. Applications to hybrid/PM insertion device designs for linac-driven Free Electron Laser (FEL) operation in the x-ray range are described

  6. Isotopic dependence of giant multipole resonances

    International Nuclear Information System (INIS)

    Bar Touv, J.; Moalem, A.; Shlomo, S.

    1980-01-01

    A procedure is presented which allows the application of linear response theory and the random phase approximation to an open shell. The procedure is applied to Ca isotopes. The general features of giant multipole resonances are found to vary smoothly with the mass. The resonances exhibit more structure in the open lfsub(7/2) shell nuclei. While the energy-weighted dipole sum is practically constant in all isotopes, the isoscalar quadrupole and octupole energy weighted sums increase continuously by approx. 30% from 40 Ca to 48 Ca. (orig.)

  7. Multipole stack for the 4 rings of the PS Booster

    CERN Multimedia

    CERN PhotoLab

    1976-01-01

    The PS Booster (originally 800 MeV, now 1.4 GeV) saw first beam in 1972, routine operation began in 1973. The strive for ever higher intensities required the addition of multipoles. Manufacture of 8 stacks of multipoles was launched in 1974, for installation in 1976. For details, see 7511120X.

  8. Multipole Stack for the 800 MeV PS Booster

    CERN Multimedia

    1975-01-01

    The 800 MeV PS Booster had seen first beam in its 4 superposed rings in 1972, routine operation began in 1973. In the strive for ever higher beam intensities, the need for additional multipole lenses became evident. After detailed studies, the manufacture of 8 stacks of multipoles was launched in 1974. Each stack consists of 4 superposed multipoles and each multipole has 4 concentric shells. From the innermost to the outermost shell, Type A contains octupole, skew-octupole, sextupole, skew-sextupole. Type B contains skew-octupole, skew-sextupole, vertical dipole, horizontal dipole. Completion of installation in 1976 opened the way to higher beam intensities. M. Battiaz is seen here with a multipole stack and its many electrical connections.

  9. A multipole acceptability criterion for electronic structure theory

    International Nuclear Information System (INIS)

    Schwegler, E.; Challacombe, M.; Head-Gordon, M.

    1998-01-01

    Accurate and computationally inexpensive estimates of multipole expansion errors are crucial to the success of several fast electronic structure methods. In this paper, a new nonempirical multipole acceptability criterion is described that is directly applicable to expansions of high order moments. Several model calculations typical of electronic structure theory are presented to demonstrate its performance. For cases involving small translation distances, accuracies are increased by up to five orders of magnitude over an empirical criterion. The new multipole acceptance criterion is on average within an order of magnitude of the exact expansion error. Use of the multipole acceptance criterion in hierarchical multipole based methods as well as in traditional electronic structure methods is discussed. copyright 1998 American Institute of Physics

  10. Tracer dispersion in planar multipole flows

    International Nuclear Information System (INIS)

    Koplik, J.; Redner, S.; Hinch, E.J.

    1994-01-01

    We study the motion of passive Brownian tracer particles in steady two-dimensional potential flows between sources and sinks. Our primary focus is understanding the long-time properties of the transit time probability distribution for the tracer to reach the sink p(t) and the influence of the flow geometry on this probability. A variety of illustrative case studies is considered. For radial potential flow in an annular region, competition between convection and diffusion leads to nonuniversal decay of the transit time probability. Dipolar and higher multipole flows are found to exhibit generic features, such as a power-law decay in p(t) with an exponent determined by the multipole moment, an exponential cutoff related to stagnation points, and a ''shoulder'' in p(t) that is related to reflection from the system boundaries. For spatially extended sinks, it is also shown that the spatial distribution of the collected tracer is independent of the overall magnitude of the flow field and that p(t) decays as a power law with a geometry-dependent exponent. Our results may offer the possibility of using tracer measurements to characterize the flow geometry of porous media

  11. Macroscopic description of isoscalar giant multipole resonances

    International Nuclear Information System (INIS)

    Nix, J.R.; Sierk, A.J.

    1980-01-01

    On the basis of a simple macroscopic model, we calculate the isoscalar giant-resonance energy as a function of mass number and multipole degree. The restoring force is determined from the distortion of the Fermi surface, and the inertia is determined for the incompressible, irrotational flow of nucleons with unit effective mass. With no adjustable parameters, the resulting closed expression reproduces correctly the available experimental data, namely the magnitude and dependence upon mass number of the giant quadrupole energy and the magnitude of the giant octupole energy for 208 Pb. We also calculate the isoscalar giant-resonance width as a function of mass number and multipole degree for various macroscopic damping mechanisms, including two-body viscosity, one-body dissipation, and modified one-body dissipation. None of these damping mechanisms reproduces correctly all features of the available experimental data, namely the magnitude and dependence upon mass number of the giant quadrupole width and the magnitude of the giant octupole width for 208 Pb

  12. Sherlock Holmes, Master Problem Solver.

    Science.gov (United States)

    Ballew, Hunter

    1994-01-01

    Shows the connections between Sherlock Holmes's investigative methods and mathematical problem solving, including observations, characteristics of the problem solver, importance of data, questioning the obvious, learning from experience, learning from errors, and indirect proof. (MKR)

  13. Poloidal ohmic heating in a multipole

    International Nuclear Information System (INIS)

    Holly, D.J.; Prager, S.C.; Sprott, J.C.

    1982-07-01

    The feasibility of using poloidal currents to heat plasmas confined by a multipole field has been examined experimentally in Tokapole II, operating the machine as a toroidal octupole. The plasma resistivity ranges from Spitzer to about 1500 times Spitzer resistivity, as predicted by mirror-enhanced resistivity theory. This allows large powers (approx. 2 MW) to be coupled to the plasma at modest current levels. However, the confinement time is reduced by the heating, apparently due to a combination of the input power location (near the walls of the vacuum tank) and fluctuation-enhanced transport. Current-driven drift instabilities and resistive MHD instabilities appear to be the most likely causes for the fluctuations

  14. Dipole-sheet multipole magnets for accelerators

    International Nuclear Information System (INIS)

    Walstrom, P.L.

    1993-01-01

    The dipole-sheet formalism can be used to describe both cylindrical current-sheet multipole magnets and cylindrical-bore magnets made up of permanent magnet blocks. For current sheets, the formalism provides a natural way of finding a finite set of turns that approximate a continuous distribution. The formalism is especially useful In accelerator applications where large-bore, short, high-field-quality magnets that are dominated by fringe fields are needed. A further advantage of the approach is that in systems with either open or cylindrically symmetric magnetic boundaries, analytical expressions for the three-dimensional fields that are suitable for rapid numerical evaluation can be derived. This development is described in some detail. Also, recent developments in higher-order particle-beam optics codes based on the formalism are described briefly

  15. Multipole superconducting electric motors for ship propulsion

    International Nuclear Information System (INIS)

    Thullen, P.; Keim, T.A.; Minervini, J.V.

    1975-01-01

    While a great deal of attention has been paid to two-pole superconducting synchronous machines, very little analysis of low speed, multipole superconducting synchronous machines has been done. Such machines may prove desirable as drive motors in ship drive systems. Results are presented of an analysis which assumes a motor of sufficient size that the airgap may be considered to be flat. A power output expression is given which shows the effects of machine geometry and superconductor characteristics on machine size. Based on this expression, a 40,000 hp 120 rpm motor is sized, and the resulting machine is compared with a conventional ship drive motor. The comparison illustrates possible size reductions through the application of superconductivity

  16. Modern solvers for Helmholtz problems

    CERN Document Server

    Tang, Jok; Vuik, Kees

    2017-01-01

    This edited volume offers a state of the art overview of fast and robust solvers for the Helmholtz equation. The book consists of three parts: new developments and analysis in Helmholtz solvers, practical methods and implementations of Helmholtz solvers, and industrial applications. The Helmholtz equation appears in a wide range of science and engineering disciplines in which wave propagation is modeled. Examples are: seismic inversion, ultrasone medical imaging, sonar detection of submarines, waves in harbours and many more. The partial differential equation looks simple but is hard to solve. In order to approximate the solution of the problem numerical methods are needed. First a discretization is done. Various methods can be used: (high order) Finite Difference Method, Finite Element Method, Discontinuous Galerkin Method and Boundary Element Method. The resulting linear system is large, where the size of the problem increases with increasing frequency. Due to higher frequencies the seismic images need to b...

  17. A task parallel implementation of fast multipole methods

    KAUST Repository

    Taura, Kenjiro; Nakashima, Jun; Yokota, Rio; Maruyama, Naoya

    2012-01-01

    This paper describes a task parallel implementation of ExaFMM, an open source implementation of fast multipole methods (FMM), using a lightweight task parallel library MassiveThreads. Although there have been many attempts on parallelizing FMM

  18. Electron density distribution in Si and Ge using multipole, maximum ...

    Indian Academy of Sciences (India)

    Si and Ge has been studied using multipole, maximum entropy method (MEM) and ... and electron density distribution using the currently available versatile ..... data should be subjected to maximum possible utility for the characterization of.

  19. Self-correcting Multigrid Solver

    International Nuclear Information System (INIS)

    Lewandowski, Jerome L.V.

    2004-01-01

    A new multigrid algorithm based on the method of self-correction for the solution of elliptic problems is described. The method exploits information contained in the residual to dynamically modify the source term (right-hand side) of the elliptic problem. It is shown that the self-correcting solver is more efficient at damping the short wavelength modes of the algebraic error than its standard equivalent. When used in conjunction with a multigrid method, the resulting solver displays an improved convergence rate with no additional computational work

  20. High accuracy electromagnetic field solvers for cylindrical waveguides and axisymmetric structures using the finite element method

    International Nuclear Information System (INIS)

    Nelson, E.M.

    1993-12-01

    Some two-dimensional finite element electromagnetic field solvers are described and tested. For TE and TM modes in homogeneous cylindrical waveguides and monopole modes in homogeneous axisymmetric structures, the solvers find approximate solutions to a weak formulation of the wave equation. Second-order isoparametric lagrangian triangular elements represent the field. For multipole modes in axisymmetric structures, the solver finds approximate solutions to a weak form of the curl-curl formulation of Maxwell's equations. Second-order triangular edge elements represent the radial (ρ) and axial (z) components of the field, while a second-order lagrangian basis represents the azimuthal (φ) component of the field weighted by the radius ρ. A reduced set of basis functions is employed for elements touching the axis. With this basis the spurious modes of the curl-curl formulation have zero frequency, so spurious modes are easily distinguished from non-static physical modes. Tests on an annular ring, a pillbox and a sphere indicate the solutions converge rapidly as the mesh is refined. Computed eigenvalues with relative errors of less than a few parts per million are obtained. Boundary conditions for symmetric, periodic and symmetric-periodic structures are discussed and included in the field solver. Boundary conditions for structures with inversion symmetry are also discussed. Special corner elements are described and employed to improve the accuracy of cylindrical waveguide and monopole modes with singular fields at sharp corners. The field solver is applied to three problems: (1) cross-field amplifier slow-wave circuits, (2) a detuned disk-loaded waveguide linear accelerator structure and (3) a 90 degrees overmoded waveguide bend. The detuned accelerator structure is a critical application of this high accuracy field solver. To maintain low long-range wakefields, tight design and manufacturing tolerances are required

  1. Scalable fast multipole accelerated vortex methods

    KAUST Repository

    Hu, Qi

    2014-05-01

    The fast multipole method (FMM) is often used to accelerate the calculation of particle interactions in particle-based methods to simulate incompressible flows. To evaluate the most time-consuming kernels - the Biot-Savart equation and stretching term of the vorticity equation, we mathematically reformulated it so that only two Laplace scalar potentials are used instead of six. This automatically ensuring divergence-free far-field computation. Based on this formulation, we developed a new FMM-based vortex method on heterogeneous architectures, which distributed the work between multicore CPUs and GPUs to best utilize the hardware resources and achieve excellent scalability. The algorithm uses new data structures which can dynamically manage inter-node communication and load balance efficiently, with only a small parallel construction overhead. This algorithm can scale to large-sized clusters showing both strong and weak scalability. Careful error and timing trade-off analysis are also performed for the cutoff functions induced by the vortex particle method. Our implementation can perform one time step of the velocity+stretching calculation for one billion particles on 32 nodes in 55.9 seconds, which yields 49.12 Tflop/s.

  2. Iterative solvers in forming process simulations

    NARCIS (Netherlands)

    van den Boogaard, Antonius H.; Rietman, Bert; Huetink, Han

    1998-01-01

    The use of iterative solvers in implicit forming process simulations is studied. The time and memory requirements are compared with direct solvers and assessed in relation with the rest of the Newton-Raphson iteration process. It is shown that conjugate gradient{like solvers with a proper

  3. Cardiac magnetic source imaging based on current multipole model

    International Nuclear Information System (INIS)

    Tang Fa-Kuan; Wang Qian; Hua Ning; Lu Hong; Tang Xue-Zheng; Ma Ping

    2011-01-01

    It is widely accepted that the heart current source can be reduced into a current multipole. By adopting three linear inverse methods, the cardiac magnetic imaging is achieved in this article based on the current multipole model expanded to the first order terms. This magnetic imaging is realized in a reconstruction plane in the centre of human heart, where the current dipole array is employed to represent realistic cardiac current distribution. The current multipole as testing source generates magnetic fields in the measuring plane, serving as inputs of cardiac magnetic inverse problem. In the heart-torso model constructed by boundary element method, the current multipole magnetic field distribution is compared with that in the homogeneous infinite space, and also with the single current dipole magnetic field distribution. Then the minimum-norm least-squares (MNLS) method, the optimal weighted pseudoinverse method (OWPIM), and the optimal constrained linear inverse method (OCLIM) are selected as the algorithms for inverse computation based on current multipole model innovatively, and the imaging effects of these three inverse methods are compared. Besides, two reconstructing parameters, residual and mean residual, are also discussed, and their trends under MNLS, OWPIM and OCLIM each as a function of SNR are obtained and compared. (general)

  4. A generalized gyrokinetic Poisson solver

    International Nuclear Information System (INIS)

    Lin, Z.; Lee, W.W.

    1995-03-01

    A generalized gyrokinetic Poisson solver has been developed, which employs local operations in the configuration space to compute the polarization density response. The new technique is based on the actual physical process of gyrophase-averaging. It is useful for nonlocal simulations using general geometry equilibrium. Since it utilizes local operations rather than the global ones such as FFT, the new method is most amenable to massively parallel algorithms

  5. Atom-partitioned multipole expansions for electrostatic potential boundary conditions

    Energy Technology Data Exchange (ETDEWEB)

    Lee, M., E-mail: michael.s.lee131.civ@mail.mil [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Leiter, K. [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Eisner, C. [Secure Mission Solutions, a Parsons Company (United States); Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States); Knap, J. [Simulation Sciences Branch, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD 21005 (United States)

    2017-01-01

    Applications such as grid-based real-space density functional theory (DFT) use the Poisson equation to compute electrostatics. However, the expected long tail of the electrostatic potential requires either the use of a large and costly outer domain or Dirichlet boundary conditions estimated via multipole expansion. We find that the oft-used single-center spherical multipole expansion is only appropriate for isotropic mesh domains such as spheres and cubes. In this work, we introduce a method suitable for high aspect ratio meshes whereby the charge density is partitioned into atomic domains and multipoles are computed for each domain. While this approach is moderately more expensive than a single-center expansion, it is numerically stable and still a small fraction of the overall cost of a DFT calculation. The net result is that when high aspect ratio systems are being studied, form-fitted meshes can now be used in lieu of cubic meshes to gain computational speedup.

  6. Advanced multipoles for accelerator magnets theoretical analysis and their measurement

    CERN Document Server

    Schnizer, Pierre

    2017-01-01

    This monograph presents research on the transversal beam dynamics of accelerators and evaluates and describes the respective magnetic field homogeneity.  The widely used cylindrical circular multipoles have disadvantages for elliptical apertures or curved trajectories, and the book also introduces new types of advanced multipole magnets, detailing their application, as well as the numerical data and measurements obtained. The research presented here provides more precise descriptions of the field and better estimates of the beam dynamics. Moreover, the effects of field inhomogeneity can be estimated with higher precision than before. These findings are further elaborated to demonstrate their usefulness for real magnets and accelerator set ups, showing their advantages over cylindrical circular multipoles. The research findings are complemented with data obtained from the new superconducting beam guiding magnet models (SIS100) for the FAIR (Facility for Antiproton and Ion Research) project.  Lastly, the book...

  7. The generalized multipole technique for light scattering recent developments

    CERN Document Server

    Eremin, Yuri

    2018-01-01

    This book presents the Generalized Multipole Technique as a fast and powerful theoretical and computation tool to simulate light scattering by nonspherical particles. It also demonstrates the considerable potential of the method. In recent years, the concept has been applied in new fields, such as simulation of electron energy loss spectroscopy and has been used to extend other methods, like the null-field method, making it more widely applicable. The authors discuss particular implementations of the GMT methods, such as the Discrete Sources Method (DSM), Multiple Multipole Program (MMP), the Method of Auxiliary Sources (MAS), the Filamentary Current Method (FCM), the Method of Fictitious Sources (MFS) and the Null-Field Method with Discrete Sources (NFM-DS). The Generalized Multipole Technique is a surface-based method to find the solution of a boundary-value problem for a given differential equation by expanding the fields in terms of fundamental or other singular solutions of this equation. The amplitudes ...

  8. Multipole expansion of the retarded interatomic dispersion energy: derivation from quantum electrodynamics

    NARCIS (Netherlands)

    Michels, M.A.J.; Suttorp, L.G.

    1972-01-01

    The multipole expansion of the retarded dispersion energy of two atoms in nondegenerate ground states is derived. The result shows that multipoles of different order may give rise to dispersion energies varying in the same way for large interatomic separations.

  9. Performance Benchmarking of Fast Multipole Methods

    KAUST Repository

    Al-Harthi, Noha A.

    2013-06-01

    The current trends in computer architecture are shifting towards smaller byte/flop ratios, while available parallelism is increasing at all levels of granularity – vector length, core count, and MPI process. Intel’s Xeon Phi coprocessor, NVIDIA’s Kepler GPU, and IBM’s BlueGene/Q all have a Byte/flop ratio close to 0.2, which makes it very difficult for most algorithms to extract a high percentage of the theoretical peak flop/s from these architectures. Popular algorithms in scientific computing such as FFT are continuously evolving to keep up with this trend in hardware. In the meantime it is also necessary to invest in novel algorithms that are more suitable for computer architectures of the future. The fast multipole method (FMM) was originally developed as a fast algorithm for ap- proximating the N-body interactions that appear in astrophysics, molecular dynamics, and vortex based fluid dynamics simulations. The FMM possesses have a unique combination of being an efficient O(N) algorithm, while having an operational intensity that is higher than a matrix-matrix multiplication. In fact, the FMM can reduce the requirement of Byte/flop to around 0.01, which means that it will remain compute bound until 2020 even if the cur- rent trend in microprocessors continues. Despite these advantages, there have not been any benchmarks of FMM codes on modern architectures such as Xeon Phi, Kepler, and Blue- Gene/Q. This study aims to provide a comprehensive benchmark of a state of the art FMM code “exaFMM” on the latest architectures, in hopes of providing a useful reference for deciding when the FMM will become useful as the computational engine in a given application code. It may also serve as a warning to certain problem size domains areas where the FMM will exhibit insignificant performance improvements. Such issues depend strongly on the asymptotic constants rather than the asymptotics themselves, and therefore are strongly implementation and hardware

  10. Fast Poisson Solvers for Self-Consistent Beam-Beam and Space-Charge Field Computation in Multiparticle Tracking Simulations

    CERN Document Server

    Florio, Adrien; Pieloni, Tatiana; CERN. Geneva. ATS Department

    2015-01-01

    We present two different approaches to solve the 2-dimensional electrostatic problem with open boundary conditions to be used in fast tracking codes for beam-beam and space charge simulations in high energy accelerators. We compare a fast multipoles method with a hybrid Poisson solver based on the fast Fourier transform and finite differences in polar coordinates. We show that the latter outperforms the first in terms of execution time and precision, allowing for a reduction of the noise in the tracking simulation. Furthermore the new algorithm is shown to scale linearly on parallel architectures with shared memory. We conclude by effectively replacing the HFMM by the new Poisson solver in the COMBI code.

  11. Energy-independent multipole analysis of single-pion photoproduction from protons

    Energy Technology Data Exchange (ETDEWEB)

    Get' man, V.A.; Sanin, V.M.; Telegin, Y.N.; Shalatskii, S.V.

    1983-08-01

    For the first time photoproduction multipole amplitudes are evaluated unambiguously on the basis of new experimental data on pion photoproduction from protons and the latest ..pi..N scattering phase shifts. The multipole amplitudes obtained are compared with the results of previous multipole analyses and dispersion-relation predictions.

  12. Energy-independent multipole analysis of single-pion photoproduction from protons

    International Nuclear Information System (INIS)

    Get'man, V.A.; Sanin, V.M.; Telegin, Y.N.; Shalatskii, S.V.

    1983-01-01

    For the first time photoproduction multipole amplitudes are evaluated unambiguously on the basis of new experimental data on pion photoproduction from protons and the latest πN scattering phase shifts. The multipole amplitudes obtained are compared with the results of previous multipole analyses and dispersion-relation predictions

  13. On multipole expansions in the theory of electromagnetic radiation

    NARCIS (Netherlands)

    Bouwkamp, C.J.; Casimir, H.B.G.

    1954-01-01

    A new method is developed for expanding the electromagnetic field of radiating charges and currents in multipole components. Outside a sphere enclosing all sources, the field is represented in terms of Debye potentials which are shown to be closely related to the radial components of the electric

  14. Scalable force directed graph layout algorithms using fast multipole methods

    KAUST Repository

    Yunis, Enas Abdulrahman; Yokota, Rio; Ahmadia, Aron

    2012-01-01

    We present an extension to ExaFMM, a Fast Multipole Method library, as a generalized approach for fast and scalable execution of the Force-Directed Graph Layout algorithm. The Force-Directed Graph Layout algorithm is a physics-based approach

  15. Multipole analyses and photo-decay couplings at intermediate energies

    International Nuclear Information System (INIS)

    Workman, R.L.; Arndt, R.A.; Zhujun Li

    1992-01-01

    The authors describe the results of several multipole analyses of pion-photoproduction data to 2 GeV in the lab photon energy. Comparisons are made with previous analyses. The photo-decay couplings for the delta are examined in detail. Problems in the representation of photoproduction data are discussed, with an emphasis on the recent LEGS data. 16 refs., 4 tabs

  16. Multipole interactions of charged particles with the electromagnetic field

    International Nuclear Information System (INIS)

    Burzynski, A.

    1982-01-01

    The full multipole expansion for the lagrangian and hamiltonian of a system of point charges interacting with the electromagnetic field is studied in detail. Both classical and quantum theory are described for external and dynamical fields separately. One improvement with respect to the known Fiutak's paper is made. (author)

  17. Strain and stress of the ASDEX multipole magnetic coils

    International Nuclear Information System (INIS)

    Jandl, O.; Pillsticker, M.

    1978-01-01

    A brief description of the technical concept of the multipole magnetic field coils for the ASDEX tokamak is given. The various loads of the coils are explained in quality. To compute displacement and stress of the coils FEM computer programs are used. The computing models applied to this problem are founded and the results and the conclusions are reported. (orig.) [de

  18. Multipole expansion of vertex functions in an arbitrary frame

    International Nuclear Information System (INIS)

    Daumens, Michel

    1977-01-01

    Vertex functions are expanded on the bases of tensor spherical harmonics and tensor multipoles. The coefficients of the expansions are rotational invariant form factors. The relations with those defined in particular frames by Durand, De Celles and Marr, and by De Rafael are exhibited. Finally multipolar form factors are built which are irreducible under pure Lorentz transformations [fr

  19. Rovibrational matrix elements of the multipole moments and of the ...

    Indian Academy of Sciences (India)

    The rovibrational matrix elements of the multipole moments and polarizability of molecules find applications in the study of infrared spectra, intermolecular potential and collision-induced absorption phenomena, especially in homonuclear molecules. Because of its simplicity and fundamental importance, the hydrogen ...

  20. The Multipole Plasma Trap-PIC Modeling Results

    Science.gov (United States)

    Hicks, Nathaniel; Bowman, Amanda; Godden, Katarina

    2017-10-01

    A radio-frequency (RF) multipole structure is studied via particle-in-cell computer modeling, to assess the response of quasi-neutral plasma to the imposed RF fields. Several regimes, such as pair plasma, antimatter plasma, and conventional (ion-electron) plasma are considered. In the case of equal charge-to-mass ratio of plasma species, the effects of the multipole field are symmetric between positive and negative particles. In the case of a charge-to-mass disparity, the multipole RF parameters (frequency, voltage, structure size) may be chosen such that the light species (e.g. electrons) is strongly confined, while the heavy species (e.g. positive ions) does not respond to the RF field. In this case, the trapped negative space charge creates a potential well that then traps the positive species. 2D and 3D particle-in-cell simulations of this concept are presented, to assess plasma response and trapping dependences on multipole order, consequences of the formation of an RF plasma sheath, and the effects of an axial magnetic field. The scalings of trapped plasma parameters are explored in each of the mentioned regimes, to guide the design of prospective experiments investigating each. Supported by U.S. NSF/DOE Partnership in Basic Plasma Science and Engineering Grant PHY-1619615.

  1. Improved Multilevel Fast Multipole Method for Higher-Order discretizations

    DEFF Research Database (Denmark)

    Borries, Oscar Peter; Meincke, Peter; Jorgensen, Erik

    2014-01-01

    The Multilevel Fast Multipole Method (MLFMM) allows for a reduced computational complexity when solving electromagnetic scattering problems. Combining this with the reduced number of unknowns provided by Higher-Order discretizations has proven to be a difficult task, with the general conclusion b...

  2. A modified Poisson-Boltzmann surface excess calculation with a field dependent dielectric constant

    International Nuclear Information System (INIS)

    Gordillo, G.J.; Molina, F.V.; Posadas, D.

    1990-01-01

    The Unequal Radius Modified Gouy-Chapman (URMGC) was applied to mixtures of electrolytes. It was considered that the two anions, (1) and (2), have different radius, r 1 and r 2 , being r 2 smaller than r 1 . The dielectric constant was taken as a function of the electric field, using the theoretical Booth equation, or as a linear dependence varying between 6 and 78 when r 2 1 . The results show that the surface excess of anion 2 is much greater than the one predicted by Gouy-Chapman theory when the proportion of 2 increases in the mixture, while both the other anion and the cation show negative deviation. This effect is more evident in mixtures than in the case of single electrolytes, and has a maximum for a composition that depends on the chosen parameters for the model. (Author) [es

  3. Mean electrostatic and Poisson-Boltzmann models for multicomponent transport through compacted clay

    International Nuclear Information System (INIS)

    Steefel, C.I.; Galindez, J.M.

    2012-01-01

    Document available in extended abstract form only. Electrical double layer effects in the pore space of clays become increasingly important as the level of compaction increases and intergrain and interlayer spacings shift towards the range of nano-meters. At such scales, solute transport can no longer be explained by concentration gradients alone and it becomes necessary to include the electrostatic effects on chemical potentials. In fact, the electrical double layer (EDL) that develops in the neighborhood of the negatively charged clay surfaces can extend well into the aqueous phase, effectively constraining the space available to anions (known as anion exclusion), thus distorting the spatial distribution of ionic species in solution. In this study, we make use of two approaches for addressing the accumulation and transport of charged ionic species in the electrical double layers of compacted bentonite: 1) a mean electrostatic approach based on the assumption of Donnan equilibrium, and 2) a 2D numerical approach based on the multicomponent Poisson-Nernst-Planck (NPP) set of equations. For the mean electrostatic or Donnan approach to the electrical double layer [1], two options are considered: 1) a model in which surface complexation in the Stern layer may partly balance the fixed charge of the montmorillonite making up the bentonite buffer, and 2) a model in which the fixed mineral charge is balanced completely by the diffuse layer. In the mean electrostatic approach, one additional equation that balances the charge between the Stern layer and the diffuse layer is added to the multicomponent reactive transport code CrunchFlow. The only additional unknown that is required is the mean electrostatic potential, although it may be necessary in certain cases to consider the volume (or width) of the electrical double layer as an additional implicit unknown. Both ions and neutral species may diffuse within the diffuse layer according to their gradients and species-specific diffusion coefficients. Mass is automatically partitioned between the electrical double layer porosity and the bulk water depending on the magnitude of the mineral surface charge to be balanced. The Poisson-Nernst-Planck (NPP) set of equations allows for the determination of the electric potential over the entire domain, along with the spatial distribution of the concentration of ionic species. Although this approach has been considered for some time in the field of nano-fluidics, clay science does not appear to have fully embraced this approach to date. The present work attempts to bridge that gap by proposing the simulation of multicomponent solute transport in compacted clays by means of the resolution of the PNP set of the equations under a two-dimensional finite-element framework. Modeling procedures are presented in detail and then applied to a simple case reported in the literature [2]. Numerical results were found to match experimental data more accurately than those based on Donnan models over a wider range of dry densities. In light of this, it is then argued that the NPP set of equations can provide a more reliable basis for the incorporation of surface phenomena into the modeling of solute transport through compacted clays. (authors)

  4. Electrokinetics of diffuse soft interfaces. 2. Analysis based on the nonlinear Poisson-Boltzmann equation

    NARCIS (Netherlands)

    Duval, J.F.L.

    2005-01-01

    In a previous study (Langmuir 2004, 20, 10324), the electrokinetic properties of diffuse soft layers were theoretically investigated within the framework of the Debye-H¿ckel approximation valid in the limit of sufficiently low values for the Donnan potential. In the current paper, the

  5. The Analytical Evaluation Of Three-Center Magnetic Multipole Moment Integrals By Using Slater Type Orbitals

    International Nuclear Information System (INIS)

    Oztekin, E.

    2010-01-01

    In this study, magnetic multipole moment integrals are calculated by using Slater type orbitals (STOs), Fourier transform and translation formulas. Firstly, multipole moment operators which appear in the three-center magnetic multipole moment integrals are translated to b-center from 0-center. So, three-center magnetic multipole moment integrals have been reduced to the two-center. Then, the obtained analytical expressions have been written in terms of overlap integrals. When the magnetic multipole moment integrals calculated, matrix representations for x-, y- and z-components of multipole moments was composed and every component was separately calculated to analytically. Consequently, magnetic multipole moment integrals are also given in terms of the same and different screening parameters.

  6. Test set for initial value problem solvers

    NARCIS (Netherlands)

    W.M. Lioen (Walter); J.J.B. de Swart (Jacques)

    1998-01-01

    textabstractThe CWI test set for IVP solvers presents a collection of Initial Value Problems to test solvers for implicit differential equations. This test set can both decrease the effort for the code developer to test his software in a reliable way, and cross the bridge between the application

  7. A fast-multipole domain decomposition integral equation solver for characterizing electromagnetic wave propagation in mine environments

    KAUST Repository

    Yücel, Abdulkadir C.

    2013-07-01

    Reliable and effective wireless communication and tracking systems in mine environments are key to ensure miners\\' productivity and safety during routine operations and catastrophic events. The design of such systems greatly benefits from simulation tools capable of analyzing electromagnetic (EM) wave propagation in long mine tunnels and large mine galleries. Existing simulation tools for analyzing EM wave propagation in such environments employ modal decompositions (Emslie et. al., IEEE Trans. Antennas Propag., 23, 192-205, 1975), ray-tracing techniques (Zhang, IEEE Tran. Vehic. Tech., 5, 1308-1314, 2003), and full wave methods. Modal approaches and ray-tracing techniques cannot accurately account for the presence of miners and their equipments, as well as wall roughness (especially when the latter is comparable to the wavelength). Full-wave methods do not suffer from such restrictions but require prohibitively large computational resources. To partially alleviate this computational burden, a 2D integral equation-based domain decomposition technique has recently been proposed (Bakir et. al., in Proc. IEEE Int. Symp. APS, 1-2, 8-14 July 2012). © 2013 IEEE.

  8. Form factors and radiation widths of the giant multipole resonances

    International Nuclear Information System (INIS)

    Denisov, V.Yu.

    1990-01-01

    Simple analytic relations for the form factors of inelastic electron scattering in the Born approximation and radiation widths of the isovector and isoscalar giant multipole resonances are derived. The dynamic relationship between the volume and surface density vibrations were taken into account in this calculation. The form factors in the Born approximation were found to be in satisfactory agreement with experimental data in the region of small transferred momenta. The radiation widths of isoscalar multipole resonances increase when the number of nucleons increase as A 1/3 , and for isovector resonances this dependence has the form f(A)A 1/3 , where f(A) is a slowly increasing function of A. Radiation widths well fit the experimental data

  9. Discussions on performance of two types of permanent multipole magnets

    International Nuclear Information System (INIS)

    Xu Jianming; Xu Qing; Yin Zhaosheng

    1987-01-01

    The field distributions of MMD type and MW type multipole permanent magnets are calculated by means of programme POISCR and the results are summarized and discussed in this paper. The resutls show that, considering the nonlinearity of the real demagnetization curve of permanent magnet material, the field distributions of both types of permanent magnets with the same aperature are about the same but the field strength of MW type magnet with soft iron shield is higher than that of MMD type magnet

  10. The multipole resonance probe: characterization of a prototype

    Energy Technology Data Exchange (ETDEWEB)

    Lapke, Martin; Oberrath, Jens; Brinkmann, Ralf Peter; Mussenbrock, Thomas [Lehrstuhl fuer Theoretische Elektrotechnik, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Schulz, Christian; Rolfes, Ilona [Lehrstuhl fuer Hochfrequenzsysteme, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Storch, Robert; Musch, Thomas [Lehrstuhl fuer Elektronische Schaltungstechnik, Ruhr-Universitaet Bochum, D-44780 Bochum (Germany); Styrnoll, Tim; Awakowicz, Peter [Lehrstuhl fuer Allgemeine Elektrotechnik und Plasmatechnik, Ruhr Universitaet Bochum, D-44780 Bochum (Germany); Zietz, Christian [Institut fuer Hochfrequenztechnik und Funksysteme, Leibniz Universitaet Hannover, D-30167 Hannover (Germany)

    2011-08-15

    The multipole resonance probe (MRP) was recently proposed as an economical and industry compatible plasma diagnostic device (Lapke et al 2008 Appl. Phys. Lett. 93 051502). This communication reports the experimental characterization of a first MRP prototype in an inductively coupled argon/nitrogen plasma at 10 Pa. The behavior of the device follows the predictions of both an analytical model and a numerical simulation. The obtained electron densities are in excellent agreement with the results of Langmuir probe measurements. (brief communication)

  11. Spiraling solitons and multipole localized modes in nonlocal nonlinear media

    International Nuclear Information System (INIS)

    Buccoliero, Daniel; Lopez-Aguayo, Servando; Skupin, Stefan; Desyatnikov, Anton S.; Bang, Ole; Krolikowski, Wieslaw; Kivshar, Yuri S.

    2007-01-01

    We analyze the propagation of rotating multi-soliton localized structures in optical media with spatially nonlocal nonlinearity. We demonstrate that nonlocality stabilizes the azimuthal breakup of rotating dipole as well as multipole localized soliton modes. We compare the results for two different models of nonlocal nonlinearity and suggest that the stabilization mechanism is a generic property of a spatial nonlocal nonlinear response independent of its particular functional form

  12. Prediction of conformationally dependent atomic multipole moments in carbohydrates.

    Science.gov (United States)

    Cardamone, Salvatore; Popelier, Paul L A

    2015-12-15

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings. © 2015 Wiley Periodicals, Inc.

  13. Extension of the Multipole Approach to Random Metamaterials

    Directory of Open Access Journals (Sweden)

    A. Chipouline

    2012-01-01

    Full Text Available Influence of the short-range lateral disorder in the meta-atoms positioning on the effective parameters of the metamaterials is investigated theoretically using the multipole approach. Random variation of the near field quasi-static interaction between metaatoms in form of double wires is shown to be the reason for the effective permittivity and permeability changes. The obtained analytical results are compared with the known experimental ones.

  14. Proof of a multipole conjecture due to Geroch

    International Nuclear Information System (INIS)

    Beig, R.; Simon, W.

    1980-01-01

    A result, first conjectured by Geroch, is proved to the extent, that the multipole moments of a static space-time characterize this space-time uniquely. As an offshoot of the proof one obtains an essentially coordinate-free algorithm for explicitly writing down a geometry in terms of it's moments in a purely algebraic manner. This algorithm seems suited for symbolic manipulation on a computer. (orig.)

  15. Closed expressions for the magnetic field of toroidal multipole configurations

    International Nuclear Information System (INIS)

    Sheffield, G.V.

    1983-04-01

    Closed analytic expressions for the vector potential and the magnetic field for the lower order toroidal multipoles are presented. These expressions can be applied in the study of tokamak plasma cross section shaping. An example of such an application is included. These expressions also allow the vacuum fields required for plasma equilibrium to be specified in a general form independent of a particular coil configuration

  16. Determination of gross plasma equilibrium from magnetic multipoles

    Energy Technology Data Exchange (ETDEWEB)

    Kessel, C.E.

    1986-05-01

    A new approximate technique to determine the gross plasma equilibrium parameters, major radius, minor radius, elongation and triangularity for an up-down symmetric plasma is developed. It is based on a multipole representation of the externally applied poloidal magnetic field, relating specific terms to the equilibrium parameters. The technique shows reasonable agreement with free boundary MHD equilibrium results. The method is useful in dynamic simulation and control studies.

  17. Determination of gross plasma equilibrium from magnetic multipoles

    International Nuclear Information System (INIS)

    Kessel, C.E.

    1986-05-01

    A new approximate technique to determine the gross plasma equilibrium parameters, major radius, minor radius, elongation and triangularity for an up-down symmetric plasma is developed. It is based on a multipole representation of the externally applied poloidal magnetic field, relating specific terms to the equilibrium parameters. The technique shows reasonable agreement with free boundary MHD equilibrium results. The method is useful in dynamic simulation and control studies

  18. Direct vs statistical decay of nuclear giant multipole resonances

    International Nuclear Information System (INIS)

    Hussein, M.S.

    1986-07-01

    A theoretical framework for the description of the decay of giant multipole resonances is developed. Besides the direct decay, both the pre-equilibrium and statistical (compound) decays are taken into account in a consistent way. It is shown that the statistical decay of the GR is not necessarily correctly described by the Hauser-Feshbach theory owing to the presence of a mixing parameter, which measures the degree of fragmentation. Applications are made to several cases. (Author) [pt

  19. Direct vs statistical decay of nuclear giant multipole resonances

    International Nuclear Information System (INIS)

    Dias, H.; Hussein, M.S.; Carlson, B.V.; Merchant, A.C.; Adhikari, S.K.

    1986-01-01

    A theoretical framework for the description of the decay of giant multipole resonances id developed. Besides the direct decay, both the pre-equilibrium and statistical (compound) decays are taken into account in a consistent way. It is shown that the statistical decay of the giant resonance is not necessarily described by the Hauser-Feshbach theory owing to the presence of a mixing parameter, which measures the degree of fragmentation. Applications are made to several cases. (Author) [pt

  20. Spiralling solitons and multipole localized modes in nonlocal nonlinear media

    DEFF Research Database (Denmark)

    Buccoliero, Daniel; Lopez-Aguayo, Servando; Skupin, Stefan

    2007-01-01

    We analyze the propagation of rotating multi-soliton localized structures in optical media with spatially nonlocal nonlinearity. We demonstrate that nonlocality stabilizes the azimuthal breakup of rotating dipole as well as multipole localized soliton modes. We compare the results for two differe...... models of nonlocal nonlinearity and suggest that the stabilization mechanism is a generic property of a spatial nonlocal nonlinear response independent of its particular functional form....

  1. Asynchronous Execution of the Fast Multipole Method Using Charm++

    OpenAIRE

    AbdulJabbar, Mustafa; Yokota, Rio; Keyes, David

    2014-01-01

    Fast multipole methods (FMM) on distributed mem- ory have traditionally used a bulk-synchronous model of com- municating the local essential tree (LET) and overlapping it with computation of the local data. This could be perceived as an extreme case of data aggregation, where the whole LET is communicated at once. Charm++ allows a much finer control over the granularity of communication, and has a asynchronous execution model that fits well with the structure of our FMM code. Unlike previous ...

  2. Development of a multi-pole magnetorheological brake

    International Nuclear Information System (INIS)

    Shiao, Yaojung; Nguyen, Quang-Anh

    2013-01-01

    This paper presents a new approach in the design and optimization of a novel multi-pole magnetorheological (MR) brake that employs magnetic flux more effectively on the surface of the rotor. MR brakes with conventional single ring-type electromagnetic poles have reached the limits of torque enhancement. One major reason is the limitation of the magnetic field strength within the active area of the MR fluid due to the geometric constraints of the coil. The multi-pole MR brake design features multiple electromagnetic poles surrounded by several coils. As a result, the active chaining areas for the MR fluid are greatly increased, and significant brake torque improvement is achieved. The coil structure, as a part of the stator, becomes flexible and customizable in terms of space usage for the winding and bobbin design. In addition, this brake offers extra options in its dimensions for torque enhancement because either the radial or the axial dimensions of the rotor can be increased. Magnetic circuit analysis was conducted to analyze the effects of the design parameters on the field torque. After that, simulations were done to find the optimal design under all major geometric constraints with a given power supply. The results show that the multi-pole MR brake provides a considerable braking torque increase while maintaining a compact and solid design. This is confirmation of its feasibility in actual braking applications. (paper)

  3. Electroexcitation of giant multipole resonances in 208Pb

    International Nuclear Information System (INIS)

    Sasao, M.; Torizuka, Y.

    1977-01-01

    Electroexcitation of the nuclear continuum for 208 Pb at excitation energies up to 100 MeV has been measured at momentum transfers in the range from 0.45 to 1.2 fm -1 . Unfolding of the radiation tail was performed using a tail function which takes into account the multiple-photon emission effect. The spectra at these momentum transfers deviate significantly from the prediction of the Fermi-gas model but are consistent with the sum of the multipole strengths of the random-phase approximation; the excess cross section on the low excitation energy side indicates the excitation of multipole resonances. A series of 208 Pb spectra at low momentum transfers was expanded into E1, E2 (E0), E3, and higher multipole components using the q dependence of the Tassie model for isoscalar modes and the Goldhaber-Teller or Steinwedel-Jensen model for isovector modes. The giant dipole resonance thus obtained is consistent with that from photoreactions. Isoscalar and isovector giant quadrupole resonances are seen, respectively, at 11 and 22.5 MeV and an octupole resonance at 16 MeV. A monopole resonance is suggested at 13.5 MeV. The reduced 2 > 2 , B (E1), B (E2), and B (E3) consume most of the corresponding energy weighted sum rule if the q dependences of the Tassie and Goldhaber-Teller models are assumed. The results with these models are consistent with the random-phase approximation

  4. Windowed multipole sensitivity to target accuracy of the optimization procedure

    International Nuclear Information System (INIS)

    Josey, Colin; Forget, Benoit; Smith, Kord

    2015-01-01

    This paper compares the accuracy of the windowed multipole direct Doppler broadening method to that of the ENDF-B/VII.1 libraries that come with MCNP6. Various windowed multipole libraries were generated with different maximum allowed relative errors. Then, the libraries were compared to the MCNP6 data via resonance integral and through single assembly Monte Carlo analysis. Since the windowed multipole uses resonance parameters, resonance integrals are only affected by the number of resonances included in the library and not by the order of the background fitting function. The relative performance of each library with varying maximum allowed error was evaluated. It was found that setting a maximum target relative error of 0.1% in the library provided highly accurate data that closely matches the MCNP6 data for all temperatures of interest, while still having suitable computational performance. Additionally, a library with a maximum relative error of 1% also provided reasonable accuracy on eigenvalue and reaction rates with a noticeable improvement on performance, but with a few statistically significant differences with the MCNP6 data. (author)

  5. ALPS - A LINEAR PROGRAM SOLVER

    Science.gov (United States)

    Viterna, L. A.

    1994-01-01

    Linear programming is a widely-used engineering and management tool. Scheduling, resource allocation, and production planning are all well-known applications of linear programs (LP's). Most LP's are too large to be solved by hand, so over the decades many computer codes for solving LP's have been developed. ALPS, A Linear Program Solver, is a full-featured LP analysis program. ALPS can solve plain linear programs as well as more complicated mixed integer and pure integer programs. ALPS also contains an efficient solution technique for pure binary (0-1 integer) programs. One of the many weaknesses of LP solvers is the lack of interaction with the user. ALPS is a menu-driven program with no special commands or keywords to learn. In addition, ALPS contains a full-screen editor to enter and maintain the LP formulation. These formulations can be written to and read from plain ASCII files for portability. For those less experienced in LP formulation, ALPS contains a problem "parser" which checks the formulation for errors. ALPS creates fully formatted, readable reports that can be sent to a printer or output file. ALPS is written entirely in IBM's APL2/PC product, Version 1.01. The APL2 workspace containing all the ALPS code can be run on any APL2/PC system (AT or 386). On a 32-bit system, this configuration can take advantage of all extended memory. The user can also examine and modify the ALPS code. The APL2 workspace has also been "packed" to be run on any DOS system (without APL2) as a stand-alone "EXE" file, but has limited memory capacity on a 640K system. A numeric coprocessor (80X87) is optional but recommended. The standard distribution medium for ALPS is a 5.25 inch 360K MS-DOS format diskette. IBM, IBM PC and IBM APL2 are registered trademarks of International Business Machines Corporation. MS-DOS is a registered trademark of Microsoft Corporation.

  6. Cluster-Based Multipolling Sequencing Algorithm for Collecting RFID Data in Wireless LANs

    Science.gov (United States)

    Choi, Woo-Yong; Chatterjee, Mainak

    2015-03-01

    With the growing use of RFID (Radio Frequency Identification), it is becoming important to devise ways to read RFID tags in real time. Access points (APs) of IEEE 802.11-based wireless Local Area Networks (LANs) are being integrated with RFID networks that can efficiently collect real-time RFID data. Several schemes, such as multipolling methods based on the dynamic search algorithm and random sequencing, have been proposed. However, as the number of RFID readers associated with an AP increases, it becomes difficult for the dynamic search algorithm to derive the multipolling sequence in real time. Though multipolling methods can eliminate the polling overhead, we still need to enhance the performance of the multipolling methods based on random sequencing. To that extent, we propose a real-time cluster-based multipolling sequencing algorithm that drastically eliminates more than 90% of the polling overhead, particularly so when the dynamic search algorithm fails to derive the multipolling sequence in real time.

  7. ALPS: A Linear Program Solver

    Science.gov (United States)

    Ferencz, Donald C.; Viterna, Larry A.

    1991-01-01

    ALPS is a computer program which can be used to solve general linear program (optimization) problems. ALPS was designed for those who have minimal linear programming (LP) knowledge and features a menu-driven scheme to guide the user through the process of creating and solving LP formulations. Once created, the problems can be edited and stored in standard DOS ASCII files to provide portability to various word processors or even other linear programming packages. Unlike many math-oriented LP solvers, ALPS contains an LP parser that reads through the LP formulation and reports several types of errors to the user. ALPS provides a large amount of solution data which is often useful in problem solving. In addition to pure linear programs, ALPS can solve for integer, mixed integer, and binary type problems. Pure linear programs are solved with the revised simplex method. Integer or mixed integer programs are solved initially with the revised simplex, and the completed using the branch-and-bound technique. Binary programs are solved with the method of implicit enumeration. This manual describes how to use ALPS to create, edit, and solve linear programming problems. Instructions for installing ALPS on a PC compatible computer are included in the appendices along with a general introduction to linear programming. A programmers guide is also included for assistance in modifying and maintaining the program.

  8. Revision of FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

    Science.gov (United States)

    Zhang, Bo; Huang, Jingfang; Pitsianis, Nikos P.; Sun, Xiaobai

    2010-12-01

    FMM-YUKAWA is a mathematical software package primarily for rapid evaluation of the screened Coulomb interactions of N particles in three dimensional space. Since its release, we have revised and re-organized the data structure, software architecture, and user interface, for the purpose of enabling more flexible, broader and easier use of the package. The package and its documentation are available at http://www.fastmultipole.org/, along with a few other closely related mathematical software packages. New version program summaryProgram title: FMM-Yukawa Catalogue identifier: AEEQ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 2.0 No. of lines in distributed program, including test data, etc.: 78 704 No. of bytes in distributed program, including test data, etc.: 854 265 Distribution format: tar.gz Programming language: FORTRAN 77, FORTRAN 90, and C. Requires gcc and gfortran version 4.4.3 or later Computer: All Operating system: Any Classification: 4.8, 4.12 Catalogue identifier of previous version: AEEQ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2331 Does the new version supersede the previous version?: Yes Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: The new version of fast multipole method (FMM) that diagonalizes the multipole-to-local translation operator is applied with the tree structure adaptive to sample particle locations. Reasons for new version: To handle much larger particle ensembles, to enable the iterative use of the subroutines in a solver, and to remove potential contention in assignments for parallelization. Summary of revisions: The software package FMM-Yukawa has been

  9. Microscopic Description of Electric and Magnetic Toroidal Multipoles in Hybrid Orbitals

    Science.gov (United States)

    Hayami, Satoru; Kusunose, Hiroaki

    2018-03-01

    We derive the quantum-mechanical operator expressions of multipoles under the space-time inversion group. We elucidate that electric and magnetic toroidal multipoles, in addition to ordinary non-toroidal ones, are fundamental pieces to express arbitrary electronic degrees of freedom. We show that electric (magnetic) toroidal multipoles higher than the dipole (monopole) can become active in a hybridized-orbital system. We also demonstrate emergent cross-correlated couplings between the electric, magnetic, and elastic degrees of freedom, such as magneto-electric and magneto(electro)-elastic coupling, under toroidal multipole orders.

  10. GroPBS: Fast Solver for Implicit Electrostatics of Biomolecules

    Directory of Open Access Journals (Sweden)

    Franziska eBertelshofer

    2015-11-01

    Full Text Available Knowledge about the electrostatic potential on the surface of biomolecules or biomembranes under physiological conditions is an important step in the attempt to characterize the physico-chemical properties of these molecules and in particular also their interactions with each other. Additionally, knowledge about solution electrostatics may guide also the design of molecules with specified properties. However, explicit water models come at a high computational cost, rendering them unsuitable for large design studies or for docking purposes. Implicit models with the water phase treated as a continuum require the numerical solution of the Poisson-Boltzmann Equation (PBE. Here, we present a new flexible program for the numerical solution of the PBE, allowing for different geometries, and the explicit and implicit inclusion of membranes. It involves a discretization of space and the computation of the molecular surface. The PBE is solved using finite differences, the resulting set of equations is solved using a Gauss-Seidel method. It is shown for the example of the sucrose transporter ScrY that the implicit inclusion of a surrounding membrane has a strong effect also on the electrostatics within the pore region and thus need to be carefully considered e.g. in design studies on membrane proteins.

  11. Excitation and photon decay of giant multipole resonances

    International Nuclear Information System (INIS)

    Bertrand, F.E.; Beene, J.R.

    1990-01-01

    A brief review of the excitation of giant multipole resonances via Coulomb excitation is given which emphasizes the very large cross sections that can be realized through this reaction for both isoscalar and isovector resonances. Discussion and results where available, are provide for the measurement of the photon decay of one and two phonon giant resonances. It is pointed out throughout the presentation that the use of E1 photons as a ''tag'' provides a means to observe weakly excited resonances that cannot be observed in the singles spectra. 14 refs., 12 figs., 1 tab

  12. Tests of planar permanent magnet multipole focusing elements

    International Nuclear Information System (INIS)

    Cobb, J.; Tatchyn, R.

    1993-08-01

    In recent work, planar configurations of permanent magnets were proposed as substitutes for conventional current-driven iron quadrupoles in applications limited by small aperture sizes and featuring small beam occupation diameters. Important examples include the configuring of focusing lattices in small-gap insertion devices, and the implementation of compact mini-beta sections on linear or circular machines. In subsequent analysis, this approach was extended to sextupoles and higher-order multipoles. In this paper we report on initial measurements conducted at the Stanford Linear Accelerator Center on recently fabricated planar permanent magnet quadrupoles and sextupoles configured out of SmCo and NdFe/B

  13. Higher order multipoles and splines in plasma simulations

    International Nuclear Information System (INIS)

    Okuda, H.; Cheng, C.Z.

    1978-01-01

    The reduction of spatial grid effects in plasma simulations has been studied numerically using higher order multipole expansions and the spline method in one dimension. It is found that, while keeping the higher order moments such as quadrupole and octopole moments substantially reduces the grid effects, quadratic and cubic splines in general have better stability properties for numerical plasma simulations when the Debye length is much smaller than the grid size. In particular the spline method may be useful in three-dimensional simulations for plasma confinement where the grid size in the axial direction is much greater than the Debye length. (Auth.)

  14. Higher-order multipoles and splines in plasma simulations

    International Nuclear Information System (INIS)

    Okuda, H.; Cheng, C.Z.

    1977-12-01

    Reduction of spatial grid effects in plasma simulations has been studied numerically using higher order multipole expansions and spline method in one dimension. It is found that, while keeping the higher order moments such as quadrupole and octopole moments substantially reduces the grid effects, quadratic and cubic splines in general have better stability properties for numerical plasma simulations when the Debye length is much smaller than the grid size. In particular, spline method may be useful in three dimensional simulations for plasma confinement where the grid size in the axial direction is much greater than the Debye length

  15. Multilevel Fast Multipole Method for Higher Order Discretizations

    DEFF Research Database (Denmark)

    Borries, Oscar Peter; Meincke, Peter; Jorgensen, Erik

    2014-01-01

    The multi-level fast multipole method (MLFMM) for a higher order (HO) discretization is demonstrated on high-frequency (HF) problems, illustrating for the first time how an efficient MLFMM for HO can be achieved even for very large groups. Applying several novel ideas, beneficial to both lower...... order and higher order discretizations, results from a low-memory, high-speed MLFMM implementation of a HO hierarchical discretization are shown. These results challenge the general view that the benefits of HO and HF-MLFMM cannot be combined....

  16. Multipole electromagnetic moments of neutrino in dispersive medium

    International Nuclear Information System (INIS)

    Semikov, V.B.; Smorodinskij, Ya.A.; Gosudarstvennyj Komitet po Ispol'zovaniyu Atomnoj Ehnergii SSSR, Moscow

    1989-01-01

    Four multipole moments for a Dirac and Majorana neutrino in a dispersive medium are calculated viz., the electric monopole (charge), electric dipole, magnetic dipole and anapole dipole moment. For comparison the same quantities are presented in the case of vacuum. The neutrino does not possess an (induced) anapole moment in an isotropic medium; however, in a ferromagnetic such a moment exists and for the Majorana neutrino it is the only electromagnetic cjaracteristic. As an example the cross section for elastic scattering of a Majorana neutrino by nuclei in an isotropic plasma is calculated

  17. Multipole resonance in the interaction of a spherical Ag nanoparticle with an emitting dipole

    International Nuclear Information System (INIS)

    Liu Jia-Dong; Song Feng; Zhang Jun; Wang Feng-Xiao; Wang Li-Chao; Liu Shu-Jing

    2014-01-01

    The effect of multipole resonance in the interaction between a spherical metallic nanoparticle (MNP) and an emitting dipole is studied with the Mie theory. The results show that the absorption peak of the MNP with respect to the field of the emitting dipole is blue-shifted with the decrease of the spacing between MNP and emitting dipole due to the enhanced multipole resonance. At a short distance, the enhanced multipole terms of scattering are not obvious compared with the dipole term. For the decay rate of the emitting dipole, multipole resonance brings about the enhancement of it largely at short spacing. For the radiative decay rate, the behavior is quite different. The dipole term is dominant at a short spacing, and the multipole term is dominant at a larger spacing. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  18. Acoustic scattering by multiple elliptical cylinders using collocation multipole method

    International Nuclear Information System (INIS)

    Lee, Wei-Ming

    2012-01-01

    This paper presents the collocation multipole method for the acoustic scattering induced by multiple elliptical cylinders subjected to an incident plane sound wave. To satisfy the Helmholtz equation in the elliptical coordinate system, the scattered acoustic field is formulated in terms of angular and radial Mathieu functions which also satisfy the radiation condition at infinity. The sound-soft or sound-hard boundary condition is satisfied by uniformly collocating points on the boundaries. For the sound-hard or Neumann conditions, the normal derivative of the acoustic pressure is determined by using the appropriate directional derivative without requiring the addition theorem of Mathieu functions. By truncating the multipole expansion, a finite linear algebraic system is derived and the scattered field can then be determined according to the given incident acoustic wave. Once the total field is calculated as the sum of the incident field and the scattered field, the near field acoustic pressure along the scatterers and the far field scattering pattern can be determined. For the acoustic scattering of one elliptical cylinder, the proposed results match well with the analytical solutions. The proposed scattered fields induced by two and three elliptical–cylindrical scatterers are critically compared with those provided by the boundary element method to validate the present method. Finally, the effects of the convexity of an elliptical scatterer, the separation between scatterers and the incident wave number and angle on the acoustic scattering are investigated.

  19. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules.

    Science.gov (United States)

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W

    2011-10-11

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.

  20. On the Fly Doppler Broadening Using Multipole Representation

    International Nuclear Information System (INIS)

    Khassenov, Azamat; Choi, Sooyoung; Lee, Deokjung

    2015-01-01

    On the Fly Doppler broadening is the technique to avoid pre-generation of the microscopic cross section, in other words, reduce the amount of storage. Currently, there are different types of formalisms used by NJOY code to generate reaction cross section and accomplish its Doppler broadening. Single-Level Breit-Wigner (SLBW) formalism is limited to well-separated resonances, in other words, it does not consider interference between energy levels. Multi-Level Breit- Wigner formalism (MLBW) was tested as the candidate for the cross section generation in the Monte Carlo code, which is under development in UNIST. According to the results, MLBW method requires huge amount of computational time to produce cross section at certain energy point. Reich-Moore (RM) technique can generate only 0K cross section, which means that it cannot produce broaden cross section directly from resonance parameters. The first step was to convert resonance parameters given in nuclear data file into multipoles. MPR shows very high potential to be used as the formalism in the on-the-fly Doppler broadening module of MCS. One of the main reasons is that comparison of the time cost shown in Table IV supports application of multipole representation

  1. Scalable force directed graph layout algorithms using fast multipole methods

    KAUST Repository

    Yunis, Enas Abdulrahman

    2012-06-01

    We present an extension to ExaFMM, a Fast Multipole Method library, as a generalized approach for fast and scalable execution of the Force-Directed Graph Layout algorithm. The Force-Directed Graph Layout algorithm is a physics-based approach to graph layout that treats the vertices V as repelling charged particles with the edges E connecting them acting as springs. Traditionally, the amount of work required in applying the Force-Directed Graph Layout algorithm is O(|V|2 + |E|) using direct calculations and O(|V| log |V| + |E|) using truncation, filtering, and/or multi-level techniques. Correct application of the Fast Multipole Method allows us to maintain a lower complexity of O(|V| + |E|) while regaining most of the precision lost in other techniques. Solving layout problems for truly large graphs with millions of vertices still requires a scalable algorithm and implementation. We have been able to leverage the scalability and architectural adaptability of the ExaFMM library to create a Force-Directed Graph Layout implementation that runs efficiently on distributed multicore and multi-GPU architectures. © 2012 IEEE.

  2. Using SPARK as a Solver for Modelica

    Energy Technology Data Exchange (ETDEWEB)

    Wetter, Michael; Wetter, Michael; Haves, Philip; Moshier, Michael A.; Sowell, Edward F.

    2008-06-30

    Modelica is an object-oriented acausal modeling language that is well positioned to become a de-facto standard for expressing models of complex physical systems. To simulate a model expressed in Modelica, it needs to be translated into executable code. For generating run-time efficient code, such a translation needs to employ algebraic formula manipulations. As the SPARK solver has been shown to be competitive for generating such code but currently cannot be used with the Modelica language, we report in this paper how SPARK's symbolic and numerical algorithms can be implemented in OpenModelica, an open-source implementation of a Modelica modeling and simulation environment. We also report benchmark results that show that for our air flow network simulation benchmark, the SPARK solver is competitive with Dymola, which is believed to provide the best solver for Modelica.

  3. New iterative solvers for the NAG Libraries

    Energy Technology Data Exchange (ETDEWEB)

    Salvini, S.; Shaw, G. [Numerical Algorithms Group Ltd., Oxford (United Kingdom)

    1996-12-31

    The purpose of this paper is to introduce the work which has been carried out at NAG Ltd to update the iterative solvers for sparse systems of linear equations, both symmetric and unsymmetric, in the NAG Fortran 77 Library. Our current plans to extend this work and include it in our other numerical libraries in our range are also briefly mentioned. We have added to the Library the new Chapter F11, entirely dedicated to sparse linear algebra. At Mark 17, the F11 Chapter includes sparse iterative solvers, preconditioners, utilities and black-box routines for sparse symmetric (both positive-definite and indefinite) linear systems. Mark 18 will add solvers, preconditioners, utilities and black-boxes for sparse unsymmetric systems: the development of these has already been completed.

  4. Cafesat: A modern sat solver for scala

    OpenAIRE

    Blanc Régis

    2013-01-01

    We present CafeSat a SAT solver written in the Scala programming language. CafeSat is a modern solver based on DPLL and featuring many state of the art techniques and heuristics. It uses two watched literals for Boolean constraint propagation conict driven learning along with clause deletion a restarting strategy and the VSIDS heuristics for choosing the branching literal. CafeSat is both sound and complete. In order to achieve reasonable performance low level and hand tuned data structures a...

  5. Benchmarking optimization solvers for structural topology optimization

    DEFF Research Database (Denmark)

    Rojas Labanda, Susana; Stolpe, Mathias

    2015-01-01

    solvers in IPOPT and FMINCON, and the sequential quadratic programming method in SNOPT, are benchmarked on the library using performance profiles. Whenever possible the methods are applied to both the nested and the Simultaneous Analysis and Design (SAND) formulations of the problem. The performance...

  6. On a construction of fast direct solvers

    Czech Academy of Sciences Publication Activity Database

    Práger, Milan

    2003-01-01

    Roč. 48, č. 3 (2003), s. 225-236 ISSN 0862-7940 Institutional research plan: CEZ:AV0Z1019905; CEZ:AV0Z1019905 Keywords : Poisson equation * boundary value problem * fast direct solver Subject RIV: BA - General Mathematics

  7. vZ - An Optimizing SMT Solver

    DEFF Research Database (Denmark)

    Bjørner, Nikolaj; Dung, Phan Anh; Fleckenstein, Lars

    2015-01-01

    vZ is a part of the SMT solver Z3. It allows users to pose and solve optimization problems modulo theories. Many SMT applications use models to provide satisfying assignments, and a growing number of these build on top of Z3 to get optimal assignments with respect to objective functions. vZ provi...

  8. The low-lying collective multipole response of atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Spieker, Mark; Derya, Vera; Hennig, Andreas; Pickstone, Simon G.; Prill, Sarah; Vielmetter, Vera; Weinert, Michael; Wilhelmy, Julius; Zilges, Andreas [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); Petkov, Pavel [Institute for Nuclear Physics, University of Cologne, Cologne (Germany); INRNE, Bulgarian Academy of Sciences, Sofia (Bulgaria); National Institute for Physics and Nuclear Engineering, Bucharest (Romania)

    2016-07-01

    We present experimental results on the low-lying multipole response, which were obtained with the recently established DSA-method in Cologne. Nuclear level lifetimes in the sub-ps regime are extracted by means of centroid-shifts utilizing the (p,p{sup '}γ) reaction at the 10 MV FN-Tandem accelerator in Cologne. The scattered protons are coincidently detected with the deexciting γ rays using the SONIC rate at HORUS detector array, which allows for a precise determination of the reaction kinematics. In addition to the pioneering results on octupole and hexadecapole mixed-symmetry states of {sup 96}Ru, this contribution will feature new results on low-lying quadrupole-octupole coupled states and on the low-lying E2 strength of {sup 112,114}Sn, which was recently discussed to be generated due to a quadrupole-type oscillation of the neutron skin against the isospin-saturated core.

  9. Point sources and multipoles in inverse scattering theory

    CERN Document Server

    Potthast, Roland

    2001-01-01

    Over the last twenty years, the growing availability of computing power has had an enormous impact on the classical fields of direct and inverse scattering. The study of inverse scattering, in particular, has developed rapidly with the ability to perform computational simulations of scattering processes and led to remarkable advances in a range of applications, from medical imaging and radar to remote sensing and seismic exploration. Point Sources and Multipoles in Inverse Scattering Theory provides a survey of recent developments in inverse acoustic and electromagnetic scattering theory. Focusing on methods developed over the last six years by Colton, Kirsch, and the author, this treatment uses point sources combined with several far-reaching techniques to obtain qualitative reconstruction methods. The author addresses questions of uniqueness, stability, and reconstructions for both two-and three-dimensional problems.With interest in extracting information about an object through scattered waves at an all-ti...

  10. Giant resonance of electrical multipole from droplet model

    International Nuclear Information System (INIS)

    Tauhata, L.

    1984-01-01

    The formalism of the electrical multipole resonance developed from the Droplet nuclear model is presented. It combines the approaches of Goldhaber-Teller (GT) and Steinwedel-Jensen (SJ) and it shows the relative contribution of Coulomb, superficial and neutron excess energies. It also discusses the calculation of half-width. The model evaluates correctly the resonance energies as a function of nuclear mass and allows, through the Mixture Index, the prediction of the complementary participation of modes SJ and GT in the giant nuclear resonance. Values of the mixture index, for each multipolarity, reproduce well the form factors obtained from experiments of charged particle inelastic scattering. The formalism presented for the calculation of the half-width gives a macroscopic description of the friction mechanism. The establishment of the macroscopic structure of the Dissipation Function is used as a reference in the comparison of microscopic calculations. (Author) [pt

  11. Distorted black holes in terms of multipole moments

    International Nuclear Information System (INIS)

    Suen, W.

    1986-01-01

    In terms of a multipole-moment formalism previously developed for non-asymptotically-flat systems in general relativity, the metric of a Schwarzschild black hole in an external quadrupolar gravitational field is studied. Among other results, we find that the black hole develops an induced quadrupole moment, which in turn generates a tidal field opposing the applied field. This effect, plus the fact that the horizon cannot expand when a quasistatic tidal force is applied, can be described in terms of effective 2-dimensional elastic moduli for the black-hole horizon. The bulk modulus is kappa = ∞, and the shear modulus is mu = -63/(20πM), where M is the hole's mass

  12. Dynamical Aperture Control in Accelerator Lattices With Multipole Potentials

    CERN Document Server

    Morozov, I

    2017-01-01

    We develop tools for symbolic representation of a non-linear accelerator model and analytical methods for description of non-linear dynamics. Information relevant to the dynamic aperture (DA) is then obtained from this model and can be used for indirect DA control or as a complement to direct numerical optimization. We apply two analytical methods and use multipole magnets to satisfy derived analytical constraints. The accelerator model is represented as a product of unperturbed and perturbed exponential operators with the exponent of the perturbed operator given as a power series in the perturbation parameter. Normal forms can be applied to this representation and the lattice parameters are used to control the normal form Hamiltonian and normal form transformation. Hamiltonian control is used to compute a control term or controlled operator. Lattice parameters are then fitted to satisfy the imposed control constraints. Theoretical results, as well as illustrative examples, are presented.

  13. Fourier-Based Fast Multipole Method for the Helmholtz Equation

    KAUST Repository

    Cecka, Cris

    2013-01-01

    The fast multipole method (FMM) has had great success in reducing the computational complexity of solving the boundary integral form of the Helmholtz equation. We present a formulation of the Helmholtz FMM that uses Fourier basis functions rather than spherical harmonics. By modifying the transfer function in the precomputation stage of the FMM, time-critical stages of the algorithm are accelerated by causing the interpolation operators to become straightforward applications of fast Fourier transforms, retaining the diagonality of the transfer function, and providing a simplified error analysis. Using Fourier analysis, constructive algorithms are derived to a priori determine an integration quadrature for a given error tolerance. Sharp error bounds are derived and verified numerically. Various optimizations are considered to reduce the number of quadrature points and reduce the cost of computing the transfer function. © 2013 Society for Industrial and Applied Mathematics.

  14. Convergence problems of Coulomb and multipole sums in crystals

    International Nuclear Information System (INIS)

    Kholopov, Evgenii V

    2004-01-01

    Different ways of calculating Coulomb and dipole sums over crystal lattices are analyzed comparatively. It is shown that the currently alleged disagreement between various approaches originates in ignoring the requirement for the self-consistency of surface conditions, which are of fundamental importance due to the long-range nature of the bulk interactions that these sums describe. This is especially true of surfaces arising when direct sums for infinite translation-invariant structures are truncated. The charge conditions for actual surfaces being self-consistently adjusted to the bulk state are formally the same as those on the truncation surface, consistent with the concept of the thermodynamic limit for the bulk-state absolute equilibrium and with the fact that the surface energy contribution in this case is, naturally, statistically small compared to the bulk contribution. Two-point multipole expansions are briefly discussed, and the problems associated with the boundary of their convergence circle are pointed out. (reviews of topical problems)

  15. On some orthogonality properties of Maxwell's multipole vectors

    International Nuclear Information System (INIS)

    Gramada, Apostol

    2007-01-01

    We determine the location of the expansion points with respect to which the two Maxwell's multipole vectors of the quadrupole moment and the dipole vector of a distribution of charge form an orthogonal trihedron. We find that with respect to these 'orthogonality centres' both the dipole and the quadrupole moments are each characterized by a single real parameter. We further show that the orthogonality centres coincide with the stationary points of the magnitude of the quadrupole moment and, therefore, they can be seen as an extension of the concept of centre of the dipole moment of a neutral system introduced previously in the literature. The nature of the stationary points then provides the means for the classification of a distribution of charge in two different categories

  16. Magnetic X-ray measurements using the elliptical multipole wiggler

    International Nuclear Information System (INIS)

    Montano, P. A.; Li, Y.; Beno, M. A.; Jennings, G.; Kimball, C. W.

    1999-01-01

    The EMW at the BESSRC beam lines at the APS provides high photon flux at high energies with the capability of producing circular polarization on axis. The authors observe a high degree of circularly polarized x-rays at such energies. The polarization and frequency tunability of the elliptical multipole wiggler (EMW) is an ideal source for many magnetic measurements from X-ray Magnetic Circular Dichroism (XMCD) to Compton scattering experiments. They performed Compton scattering measurements to determine the polarization and photon flux at the sample as a function of the deflection parameters K y and K x . They used for their measurements a Si (220) Laue monochromator providing simultaneous photon energies at 50 keV, 100 keV and 150 keV. Magnetic Compton Profiles were determined by either switching the magnet polarity or the photon helicity. The results obtained using Fe(110) single crystals were very similar

  17. Communications overlapping in fast multipole particle dynamics methods

    International Nuclear Information System (INIS)

    Kurzak, Jakub; Pettitt, B. Montgomery

    2005-01-01

    In molecular dynamics the fast multipole method (FMM) is an attractive alternative to Ewald summation for calculating electrostatic interactions due to the operation counts. However when applied to small particle systems and taken to many processors it has a high demand for interprocessor communication. In a distributed memory environment this demand severely limits applicability of the FMM to systems with O(10 K atoms). We present an algorithm that allows for fine grained overlap of communication and computation, while not sacrificing synchronization and determinism in the equations of motion. The method avoids contention in the communication subsystem making it feasible to use the FMM for smaller systems on larger numbers of processors. Our algorithm also facilitates application of multiple time stepping techniques within the FMM. We present scaling at a reasonably high level of accuracy compared with optimized Ewald methods

  18. Modified multipole structure for electron cyclotron resonance ion sources

    Energy Technology Data Exchange (ETDEWEB)

    Suominen, P.

    2006-07-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar16+. (orig.)

  19. Modified multipole structure for electron cyclotron resonance ion sources

    International Nuclear Information System (INIS)

    Suominen, P.

    2006-01-01

    Highly-charged heavy-ion beams are usually produced with Electron Cyclotron Resonance Ion Sources (ECRIS) where the microwave heated plasma is confined in a strong magnetic field. The magnetic field is divided into an axial part (produced by solenoid magnets) and to a radial part (produced by multipole magnet). Experiments have shown that the radial magnetic field component plays a crucial role in the production of highly-charged ions. However, in several modern ECRIS the radial magnetic field strength is below the optimum value, mainly due to the limits in permanent magnet technology. Unfortunately, methods to increase the radial magnetic field strength while still using permanent magnets are often limited. In this thesis work new techniques to improve the radial magnetic field have been studied by simulations and experiments. Due to the computer simulations performed a remarkable radial magnetic field improvement was reached with a relatively simple and cost-effective idea called the Modified MultiPole Structure (MMPS). The MMPS differs strongly from former studies as here the magnetic field is increased only locally without affecting the plasma size. It was not known how this would affect the properties of the plasma and production of highly-charged heavy ions. Consequently, the idea had to be studied experimentally and a new MMPS plasma chamber prototype was designed and constructed for the JYFL 6.4 GHz ECRIS. The new construction is versatile and made it possible to perform several new types of measurements. These showed that the MMPS works well and is especially applicable to increase very high charge-state ion production. Typically the ion current increases by a factor of 2 - 3 in the case of highly charged ions such as Ar 16+ . (orig.)

  20. Parallel Fast Multipole Boundary Element Method for crustal dynamics

    International Nuclear Information System (INIS)

    Quevedo, Leonardo; Morra, Gabriele; Mueller, R Dietmar

    2010-01-01

    Crustal faults and sharp material transitions in the crust are usually represented as triangulated surfaces in structural geological models. The complex range of volumes separating such surfaces is typically three-dimensionally meshed in order to solve equations that describe crustal deformation with the finite-difference (FD) or finite-element (FEM) methods. We show here how the Boundary Element Method, combined with the Multipole approach, can revolutionise the calculation of stress and strain, solving the problem of computational scalability from reservoir to basin scales. The Fast Multipole Boundary Element Method (Fast BEM) tackles the difficulty of handling the intricate volume meshes and high resolution of crustal data that has put classical Finite 3D approaches in a performance crisis. The two main performance enhancements of this method: the reduction of required mesh elements from cubic to quadratic with linear size and linear-logarithmic runtime; achieve a reduction of memory and runtime requirements allowing the treatment of a new scale of geodynamic models. This approach was recently tested and applied in a series of papers by [1, 2, 3] for regional and global geodynamics, using KD trees for fast identification of near and far-field interacting elements, and MPI parallelised code on distributed memory architectures, and is now in active development for crustal dynamics. As the method is based on a free-surface, it allows easy data transfer to geological visualisation tools where only changes in boundaries and material properties are required as input parameters. In addition, easy volume mesh sampling of physical quantities enables direct integration with existing FD/FEM code.

  1. Extending the Finite Domain Solver of GNU Prolog

    NARCIS (Netherlands)

    Bloemen, Vincent; Diaz, Daniel; van der Bijl, Machiel; Abreu, Salvador; Ströder, Thomas; Swift, Terrance

    This paper describes three significant extensions for the Finite Domain solver of GNU Prolog. First, the solver now supports negative integers. Second, the solver detects and prevents integer overflows from occurring. Third, the internal representation of sparse domains has been redesigned to

  2. Active and passive compensation of APPLE II-introduced multipole errors through beam-based measurement

    Energy Technology Data Exchange (ETDEWEB)

    Chung, Ting-Yi; Huang, Szu-Jung; Fu, Huang-Wen; Chang, Ho-Ping; Chang, Cheng-Hsiang [National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Hwang, Ching-Shiang [National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan (China); Department of Electrophysics, National Chiao Tung University, Hsinchu 30050, Taiwan (China)

    2016-08-01

    The effect of an APPLE II-type elliptically polarized undulator (EPU) on the beam dynamics were investigated using active and passive methods. To reduce the tune shift and improve the injection efficiency, dynamic multipole errors were compensated using L-shaped iron shims, which resulted in stable top-up operation for a minimum gap. The skew quadrupole error was compensated using a multipole corrector, which was located downstream of the EPU for minimizing betatron coupling, and it ensured the enhancement of the synchrotron radiation brightness. The investigation methods, a numerical simulation algorithm, a multipole error correction method, and the beam-based measurement results are discussed.

  3. Analytical study of the conjecture rule for the combination of multipole effects in LHC

    CERN Document Server

    Guignard, Gilbert

    1997-01-01

    This paper summarizes the analytical investigation done on the conjecture law found by tracking for the effect on the dynamic aperture of the combination of two multipoles of various order. A one-dimensional model leading to an integrable system has been used to find closed formulae for the dynamic aperture associated with a fully distributed multipole. The combination has then been studied and the resulting expression compared with the assumed conjecture law. For integrated multipoles small with respect to the focusing strength, the conjecture appears to hold, though with an exponent different from the one expected by crude reasoning.

  4. The Formation of Multipoles during the High-Temperature Creep of Austenitic Stainless Steels

    DEFF Research Database (Denmark)

    Howell, J.; Nielsson, O.; Horsewell, Andy

    1981-01-01

    It is shown that multipole dislocation configurations can arise during power-law creep of certain austenitic stainless steels. These multipoles have been analysed in some detail for two particular steels (Alloy 800 and a modified AISI 316L) and it is suggested that they arise either during...... instantaneous loading or during the primary creep stage. Trace analysis has shown that the multipoles are confined to {1 1 1} planes during primary creep but are not necessarily confined to these planes during steady-state creep unless they are pinned by interstitials....

  5. Tree-based solvers for adaptive mesh refinement code FLASH - I: gravity and optical depths

    Science.gov (United States)

    Wünsch, R.; Walch, S.; Dinnbier, F.; Whitworth, A.

    2018-04-01

    We describe an OctTree algorithm for the MPI parallel, adaptive mesh refinement code FLASH, which can be used to calculate the gas self-gravity, and also the angle-averaged local optical depth, for treating ambient diffuse radiation. The algorithm communicates to the different processors only those parts of the tree that are needed to perform the tree-walk locally. The advantage of this approach is a relatively low memory requirement, important in particular for the optical depth calculation, which needs to process information from many different directions. This feature also enables a general tree-based radiation transport algorithm that will be described in a subsequent paper, and delivers excellent scaling up to at least 1500 cores. Boundary conditions for gravity can be either isolated or periodic, and they can be specified in each direction independently, using a newly developed generalization of the Ewald method. The gravity calculation can be accelerated with the adaptive block update technique by partially re-using the solution from the previous time-step. Comparison with the FLASH internal multigrid gravity solver shows that tree-based methods provide a competitive alternative, particularly for problems with isolated or mixed boundary conditions. We evaluate several multipole acceptance criteria (MACs) and identify a relatively simple approximate partial error MAC which provides high accuracy at low computational cost. The optical depth estimates are found to agree very well with those of the RADMC-3D radiation transport code, with the tree-solver being much faster. Our algorithm is available in the standard release of the FLASH code in version 4.0 and later.

  6. Testing the statistical isotropy of large scale structure with multipole vectors

    International Nuclear Information System (INIS)

    Zunckel, Caroline; Huterer, Dragan; Starkman, Glenn D.

    2011-01-01

    A fundamental assumption in cosmology is that of statistical isotropy - that the Universe, on average, looks the same in every direction in the sky. Statistical isotropy has recently been tested stringently using cosmic microwave background data, leading to intriguing results on large angular scales. Here we apply some of the same techniques used in the cosmic microwave background to the distribution of galaxies on the sky. Using the multipole vector approach, where each multipole in the harmonic decomposition of galaxy density field is described by unit vectors and an amplitude, we lay out the basic formalism of how to reconstruct the multipole vectors and their statistics out of galaxy survey catalogs. We apply the algorithm to synthetic galaxy maps, and study the sensitivity of the multipole vector reconstruction accuracy to the density, depth, sky coverage, and pixelization of galaxy catalog maps.

  7. Fostering Creative Problem Solvers in Higher Education

    DEFF Research Database (Denmark)

    Zhou, Chunfang

    2016-01-01

    to meet such challenges. This chapter aims to illustrate how to understand: 1) complexity as the nature of professional practice; 2) creative problem solving as the core skill in professional practice; 3) creativity as interplay between persons and their environment; 4) higher education as the context......Recent studies have emphasized issues of social emergence based on thinking of societies as complex systems. The complexity of professional practice has been recognized as the root of challenges for higher education. To foster creative problem solvers is a key response of higher education in order...... of fostering creative problem solvers; and 5) some innovative strategies such as Problem-Based Learning (PBL) and building a learning environment by Information Communication Technology (ICT) as potential strategies of creativity development. Accordingly, this chapter contributes to bridge the complexity...

  8. Mathematical programming solver based on local search

    CERN Document Server

    Gardi, Frédéric; Darlay, Julien; Estellon, Bertrand; Megel, Romain

    2014-01-01

    This book covers local search for combinatorial optimization and its extension to mixed-variable optimization. Although not yet understood from the theoretical point of view, local search is the paradigm of choice for tackling large-scale real-life optimization problems. Today's end-users demand interactivity with decision support systems. For optimization software, this means obtaining good-quality solutions quickly. Fast iterative improvement methods, like local search, are suited to satisfying such needs. Here the authors show local search in a new light, in particular presenting a new kind of mathematical programming solver, namely LocalSolver, based on neighborhood search. First, an iconoclast methodology is presented to design and engineer local search algorithms. The authors' concern about industrializing local search approaches is of particular interest for practitioners. This methodology is applied to solve two industrial problems with high economic stakes. Software based on local search induces ex...

  9. Aleph Field Solver Challenge Problem Results Summary

    Energy Technology Data Exchange (ETDEWEB)

    Hooper, Russell [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Moore, Stan Gerald [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-01-01

    Aleph models continuum electrostatic and steady and transient thermal fields using a finite-element method. Much work has gone into expanding the core solver capability to support enriched modeling consisting of multiple interacting fields, special boundary conditions and two-way interfacial coupling with particles modeled using Aleph's complementary particle-in-cell capability. This report provides quantitative evidence for correct implementation of Aleph's field solver via order- of-convergence assessments on a collection of problems of increasing complexity. It is intended to provide Aleph with a pedigree and to establish a basis for confidence in results for more challenging problems important to Sandia's mission that Aleph was specifically designed to address.

  10. Static spacetimes with prescribed multipole moments: a proof of a conjecture by Geroch

    International Nuclear Information System (INIS)

    Herberthson, Magnus

    2009-01-01

    In this paper we give sufficient conditions on a sequence of multipole moments for a static spacetime to exist with precisely these moments. The proof is constructive in the sense that a metric having prescribed multipole moments up to a given order can be calculated. Since these sufficient conditions agree with already known necessary conditions, this completes the proof of a long standing conjecture due to Geroch.

  11. Selected applications of planar permanent magnet multipoles in FEL insertion device design

    International Nuclear Information System (INIS)

    Tatchyn, R.

    1993-08-01

    In recent work, a new class of magnetic multipoles based on planar configurations of permanent magnet (PM) material has been developed. These structures, in particular the quadrupole and sextupole, feature fully open horizontal apertures, and are comparable in effectiveness to conventional iron multipole structures. In this paper results of recent measurements of planar PM quadrupoles and sextupoles are reported and selected applications to FEL insertion device design are considered

  12. Correlated isocurvature fluctuation in quintessence and suppressed cosmic microwave background anisotropies at low multipoles.

    Science.gov (United States)

    Moroi, Takeo; Takahashi, Tomo

    2004-03-05

    We consider cosmic microwave background (CMB) anisotropy in models with quintessence, taking into account isocurvature fluctuation. It is shown that, if the primordial fluctuation of the quintessence has a correlation with the adiabatic density fluctuations, the CMB angular power spectrum C(l) at low multipoles can be suppressed without affecting C(l) at high multipoles. A possible scenario for generating a correlated mixture of the quintessence and adiabatic fluctuations is also discussed.

  13. Evolving effective incremental SAT solvers with GP

    OpenAIRE

    Bader, Mohamed; Poli, R.

    2008-01-01

    Hyper-Heuristics could simply be defined as heuristics to choose other heuristics, and it is a way of combining existing heuristics to generate new ones. In a Hyper-Heuristic framework, the framework is used for evolving effective incremental (Inc*) solvers for SAT. We test the evolved heuristics (IncHH) against other known local search heuristics on a variety of benchmark SAT problems.

  14. Asynchronous Parallelization of a CFD Solver

    OpenAIRE

    Abdi, Daniel S.; Bitsuamlak, Girma T.

    2015-01-01

    The article of record as published may be found at http://dx.doi.org/10.1155/2015/295393 A Navier-Stokes equations solver is parallelized to run on a cluster of computers using the domain decomposition method. Two approaches of communication and computation are investigated, namely, synchronous and asynchronous methods. Asynchronous communication between subdomains is not commonly used inCFDcodes; however, it has a potential to alleviate scaling bottlenecks incurred due to process...

  15. Chemical Mechanism Solvers in Air Quality Models

    Directory of Open Access Journals (Sweden)

    John C. Linford

    2011-09-01

    Full Text Available The solution of chemical kinetics is one of the most computationally intensivetasks in atmospheric chemical transport simulations. Due to the stiff nature of the system,implicit time stepping algorithms which repeatedly solve linear systems of equations arenecessary. This paper reviews the issues and challenges associated with the construction ofefficient chemical solvers, discusses several families of algorithms, presents strategies forincreasing computational efficiency, and gives insight into implementing chemical solverson accelerated computer architectures.

  16. First-principles Theory of Magnetic Multipoles in Condensed Matter Systems

    Science.gov (United States)

    Suzuki, Michi-To; Ikeda, Hiroaki; Oppeneer, Peter M.

    2018-04-01

    The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to systematically classify the anisotropic distribution of electrons and magnetization around atoms in solid state materials. This has been fuelled by the discovery of several physical phenomena that exhibit unusual higher rank multipole moments, beyond that of the conventional degrees of freedom as charge and magnetic dipole moment. Moreover, the higher rank electric/magnetic multipole moments have been suggested as promising order parameters in exotic hidden order phases. While the experimental investigations of such anomalous phases have provided encouraging observations of multipolar order, theoretical approaches have developed at a slower pace. In particular, a materials' specific theory has been missing. The multipole concept has furthermore been recognized as the key quantity which characterizes the resultant configuration of magnetic moments in a cluster of atomic moments. This cluster multipole moment has then been introduced as macroscopic order parameter for a noncollinear antiferromagnetic structure in crystals that can explain unusual physical phenomena whose appearance is determined by the magnetic point group symmetry. It is the purpose of this review to discuss the recent developments in the first-principles theory investigating multipolar degrees of freedom in condensed matter systems. These recent developments exemplify that ab initio electronic structure calculations can unveil detailed insight in the mechanism of physical phenomena caused by the unconventional, multipole degree of freedom.

  17. Higher magnetic field multipoles generated by superconductor magnetization within a set of nested superconducting correction coils

    International Nuclear Information System (INIS)

    Green, M.A.

    1990-01-01

    Correction elements in colliding beam accelerators such as the Superconducting Super Collider (SSC) can be the source of undesirable higher magnetic field multipoles due to magnetization of the superconductor within the corrector. Quadrupole and sextupole correctors located within the main dipole will produce sextupole and decapole due to magnetization of the superconductor within the correction coils. Lumped nested correction coils can produce a large number of skew and normal magnetization multipoles which may have an adverse effect on a stored beam at injection into a high energy colliding beam machine such as the SSC. Multipole magnetization field components have been measured within the HERA storage ring dipole magnets. Calculations of these components using the SCMAG04 code, which agree substantially with the measured multipoles, are presented in the report. As a result, in the proposed continuous correction winding for the SSC, dipoles have been replaced with lumped correction elements every six dipole magnets (about 120 meters apart). Nested lumped correction elements will also produce undesirable higher magnetization multipoles. This report shows a method by which the higher multipole generated by nested correction elements can be identified. (author)

  18. Molecular multipole moments of water molecules in ice Ih

    International Nuclear Information System (INIS)

    Batista, E.R.; Xantheas, S.S.; Jonsson, H.

    1998-01-01

    We have used an induction model including dipole, dipole endash quadrupole, quadrupole endash quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The self-consistent induction calculations gave an average total dipole moment of 3.09 D, a 67% increase over the dipole moment of an isolated water molecule. A previous, more approximate induction model study by Coulson and Eisenberg [Proc. R. Soc. Lond. A 291, 445 (1966)] suggested a significantly smaller average value of 2.6 D. This value has been used extensively in recent years as a reference point in the development of various polarizable interaction potentials for water as well as for assessment of the convergence of water cluster properties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenberg but rather due to the use of less accurate values for the molecular multipoles in these earlier calculations. copyright 1998 American Institute of Physics

  19. Data-driven execution of fast multipole methods

    KAUST Repository

    Ltaief, Hatem

    2013-09-17

    Fast multipole methods (FMMs) have O (N) complexity, are compute bound, and require very little synchronization, which makes them a favorable algorithm on next-generation supercomputers. Their most common application is to accelerate N-body problems, but they can also be used to solve boundary integral equations. When the particle distribution is irregular and the tree structure is adaptive, load balancing becomes a non-trivial question. A common strategy for load balancing FMMs is to use the work load from the previous step as weights to statically repartition the next step. The authors discuss in the paper another approach based on data-driven execution to efficiently tackle this challenging load balancing problem. The core idea consists of breaking the most time-consuming stages of the FMMs into smaller tasks. The algorithm can then be represented as a directed acyclic graph where nodes represent tasks and edges represent dependencies among them. The execution of the algorithm is performed by asynchronously scheduling the tasks using the queueing and runtime for kernels runtime environment, in a way such that data dependencies are not violated for numerical correctness purposes. This asynchronous scheduling results in an out-of-order execution. The performance results of the data-driven FMM execution outperform the previous strategy and show linear speedup on a quad-socket quad-core Intel Xeon system.Copyright © 2013 John Wiley & Sons, Ltd. Copyright © 2013 John Wiley & Sons, Ltd.

  20. Multipole analysis of redshift-space distortions around cosmic voids

    Energy Technology Data Exchange (ETDEWEB)

    Hamaus, Nico; Weller, Jochen [Universitäts-Sternwarte München, Fakultät für Physik, Ludwig-Maximilians Universität, Scheinerstr. 1, D-81679 München (Germany); Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie, E-mail: hamaus@usm.lmu.de, E-mail: cousinou@cppm.in2p3.fr, E-mail: pisani@cppm.in2p3.fr, E-mail: maubert@cppm.in2p3.fr, E-mail: escoffier@cppm.in2p3.fr, E-mail: jochen.weller@usm.lmu.de [Aix Marseille Univ., CNRS/IN2P3, CPPM, 163 avenue de Luminy, F-13288, Marseille (France)

    2017-07-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h {sup −1}Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β( z-bar =0.32)=0.599{sup +0.134}{sub −0.124} and β( z-bar =0.54)=0.457{sup +0.056}{sub −0.054}, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at z-bar =0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15< z <0.33.

  1. A task parallel implementation of fast multipole methods

    KAUST Repository

    Taura, Kenjiro

    2012-11-01

    This paper describes a task parallel implementation of ExaFMM, an open source implementation of fast multipole methods (FMM), using a lightweight task parallel library MassiveThreads. Although there have been many attempts on parallelizing FMM, experiences have almost exclusively been limited to formulation based on flat homogeneous parallel loops. FMM in fact contains operations that cannot be readily expressed in such conventional but restrictive models. We show that task parallelism, or parallel recursions in particular, allows us to parallelize all operations of FMM naturally and scalably. Moreover it allows us to parallelize a \\'\\'mutual interaction\\'\\' for force/potential evaluation, which is roughly twice as efficient as a more conventional, unidirectional force/potential evaluation. The net result is an open source FMM that is clearly among the fastest single node implementations, including those on GPUs; with a million particles on a 32 cores Sandy Bridge 2.20GHz node, it completes a single time step including tree construction and force/potential evaluation in 65 milliseconds. The study clearly showcases both programmability and performance benefits of flexible parallel constructs over more monolithic parallel loops. © 2012 IEEE.

  2. Multipole analysis of redshift-space distortions around cosmic voids

    Science.gov (United States)

    Hamaus, Nico; Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie; Weller, Jochen

    2017-07-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h-1Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β(bar z=0.32)=0.599+0.134-0.124 and β(bar z=0.54)=0.457+0.056-0.054, with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at bar z=0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15

  3. Scalable fast multipole methods for vortex element methods

    KAUST Repository

    Hu, Qi

    2012-11-01

    We use a particle-based method to simulate incompressible flows, where the Fast Multipole Method (FMM) is used to accelerate the calculation of particle interactions. The most time-consuming kernelsâ\\'the Biot-Savart equation and stretching term of the vorticity equationâ\\'are mathematically reformulated so that only two Laplace scalar potentials are used instead of six, while automatically ensuring divergence-free far-field computation. Based on this formulation, and on our previous work for a scalar heterogeneous FMM algorithm, we develop a new FMM-based vortex method capable of simulating general flows including turbulence on heterogeneous architectures, which distributes the work between multi-core CPUs and GPUs to best utilize the hardware resources and achieve excellent scalability. The algorithm also uses new data structures which can dynamically manage inter-node communication and load balance efficiently but with only a small parallel construction overhead. This algorithm can scale to large-sized clusters showing both strong and weak scalability. Careful error and timing trade-off analysis are also performed for the cutoff functions induced by the vortex particle method. Our implementation can perform one time step of the velocity+stretching for one billion particles on 32 nodes in 55.9 seconds, which yields 49.12 Tflop/s. © 2012 IEEE.

  4. Internal conversion coefficients of high multipole transitions: Experiment and theories

    International Nuclear Information System (INIS)

    Gerl, J.; Vijay Sai, K.; Sainath, M.; Gowrishankar, R.; Venkataramaniah, K.

    2008-01-01

    A compilation of the available experimental internal conversion coefficients (ICCs), α T , α K , α L , and ratios K/L and K/LM of high multipole (L > 2) transitions for a number of elements in the range 21 ≤ Z ≤ 94 is presented. Our listing of experimental data includes 194 data sets on 110 E3 transitions, 10 data sets on 6 E4 transitions, 11 data sets on 7 E5 transitions, 38 data sets on 21 M3 transitions, and 132 data sets on 68 M4 transitions. Data with less than 10% experimental uncertainty have been selected for comparison with the theoretical values of Hager and Seltzer [R.S. Hager, E.C. Seltzer, Nucl. Data Tables A 4 (1968) 1], Rosel et al. [F. Roesel, H.M. Fries, K. Alder, H.C. Pauli, At. Data Nucl. Data Tables 21 (1978) 91], and BRICC. The relative percentage deviations (%Δ) have been calculated for each of the above theories and the averages (%Δ-bar) are estimated. The Band et al. [I.M. Band, M.B. Trzhaskovskaya, C.W. Nestor Jr., P.O. Tikkanen, S. Raman, At. Data Nucl. Data Tables 81 (2002) 1] tables, using the BRICC interpolation code, are seen to give theoretical ICCs closest to experimental values

  5. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    Science.gov (United States)

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  6. Electron inelastic scattering by compound nuclei and giant multipole resonances

    International Nuclear Information System (INIS)

    Dzhavadov, A.V.; Mukhtarov, A.I.; Mirabutalybov, M.M.

    1980-01-01

    Multipole giant resonances in heavy nuclei have been investigated with the application of the Danos-Greiner dynamic collective theory to the Tassi model. The monopole giant resonance has been studied in 158 Gd, 166 Er, 184 W, 232 Th and 238 V nuclei at the incident electron energy E=200 MeV. Dependences of the form factor square of electron scattering by a 166 Er nucleus on the scattering angle obtained in the distorted-wave high-energy approximation (DWHEA) are presented. Giant dipole and quadrupole resonances in 60 Ni and 90 Zr nuclei have been studied. A comparison has been made of theoretical results obtained in the DWHEA for the dependence of the form factor square on the effective momentum transfer with the experimental data. The analysis of the obtained results led to the following conclusions. To draw a conclusion about the validity of one or another nuclear model and methods for calculating form factors, it is necessary to investigate, both theoretically and experimentally, electron scattering at great angles (THETA>=70 deg). To obtain a good agreement it is necessary to take account of the actual proton and neutron distributions in the ground state and their dynamic properties in an excited state [ru

  7. Vacuum energies due to delta-like currents: multipole interactions

    International Nuclear Information System (INIS)

    Barone, F.A.; Borges, K.; Flores-Hidalgo, G.

    2009-01-01

    Full text. This work is devoted to a study about the quantum description of multipoles distributions by the use of external static currents concentrated along specific regions of space. For this task we consider models of bosonic quantum fields (scalar and electromagnetic fields) interacting with external currents which simulate the presence of charges, dipoles and quadrupoles distributions along D-dimensional static branes. Along the work we consider models in d+D+1 dimensions described by a quantum field coupled with an external current composed by two parts: the first one concentrated along a D-brane and the other one concentrated at a given point of space. This last part represents a point-like test-charge which is used to investigate the force field produced by the former one. Specifically, we consider models for the scalar field, with and without mass, coupled to currents describing distributions of charges, dipoles and quadrupoles currents along D-branes. These currents are given, respectively, by a Dirac's delta function, a directional derivative of a Dirac's delta function and the second derivative of a Dirac's delta function (coupled with a second rank tensor). We also extend the previous results for the electromagnetic case in order to bring them to more realistic contexts. We show that, as expected, there is an overall minus sing in comparing the results obtained for the scalar and electromagnetic fields. (author)

  8. Plasma Heating and Losses in Toroidal Multipole Fields

    International Nuclear Information System (INIS)

    Armentrout, C. J.; Barter, J. D.; Breun, R. A.; Cavallo, A. J.; Drake, J. R.; Etzweiler,; Greenwood, J. R.

    1974-01-01

    The heating and loss of plasmas have been studied in three pulsed, toroidal multipole devices: a large levitated octupole, a small supported octupole and a very small supported quadrupole. Plasmas are produced by gun injection and heated by electron and ion cyclotron resonance heating and ohmic heating. Electron cyclotron heating rates have been measured over a wide range of parameters, and the results are in quantitative agreement with stochastic heating theory. Electron cyclotron resonance heating produces ions with energies larger than predicted by theory. With the addition of a toroidal field, ohmic heating gives densities as high as 10 13 cm -3 in the toroidal quadrupole and 10 12 cm -3 in the small octupole. Plasma losses for n=5 x 10 9 cm -3 plasmas are inferred from Langmuir probe and Fabry-Perot interferometer measurements, and measured with special striped collectors on the wall and rings. The loss to a levitated ring is measured using a modulated light beam telemeter. The confinement is better than Bohm but considerably worse than classical. Low frequency convective cells which are fixed in space are observed. These cells around the ring are diminished when a weak toroidal field is added, and loss collectors show a vastly reduced flux to the rings. Analysis of the spatial density profile shows features of B-independent diffusion. The confinement is sensitive to some kinds of dc field errors, but surprisingly insensitive to perturbations of the ac confining field

  9. Multipole analysis of redshift-space distortions around cosmic voids

    International Nuclear Information System (INIS)

    Hamaus, Nico; Weller, Jochen; Cousinou, Marie-Claude; Pisani, Alice; Aubert, Marie; Escoffier, Stéphanie

    2017-01-01

    We perform a comprehensive redshift-space distortion analysis based on cosmic voids in the large-scale distribution of galaxies observed with the Sloan Digital Sky Survey. To this end, we measure multipoles of the void-galaxy cross-correlation function and compare them with standard model predictions in cosmology. Merely considering linear-order theory allows us to accurately describe the data on the entire available range of scales and to probe void-centric distances down to about 2 h −1 Mpc. Common systematics, such as the Fingers-of-God effect, scale-dependent galaxy bias, and nonlinear clustering do not seem to play a significant role in our analysis. We constrain the growth rate of structure via the redshift-space distortion parameter β at two median redshifts, β( z-bar =0.32)=0.599 +0.134 −0.124 and β( z-bar =0.54)=0.457 +0.056 −0.054 , with a precision that is competitive with state-of-the-art galaxy-clustering results. While the high-redshift constraint perfectly agrees with model expectations, we observe a mild 2σ deviation at z-bar =0.32, which increases to 3σ when the data is restricted to the lowest available redshift range of 0.15< z <0.33.

  10. Design of High Field Multipole Wiggler at PLS

    International Nuclear Information System (INIS)

    Kim, D. E.; Park, K. H.; Lee, H. G.; Suh, H. S.; Han, H. S.; Jung, Y. G.; Chung, C. W.

    2007-01-01

    Pohang Accelerator Laboratory (PAL) is developing a high field multipole wiggler for new EXAFS beamline. The beamline is planning to utilize very high photon energy (∼40keV) synchrotron radiation at Pohang Light Source (PLS). To achieve higher critical photon energy, the wiggler field need to be maximized. A magnetic structure with wedged pole and blocks with additional side blocks which are similar to asymmetric wiggler of ESRF are designed to achieve higher flux density. The end structures were designed to be asymmetric along the beam direction to ensure systematic zero 1st field integral. The thickness of the last magnets were adjusted to minimize the transition sequence to the fully developed periodic field. This approach is more convenient to control than adjusting the strength of the end magnets. The final design features 140mm period, 2.5 Tesla peak flux density at 12mm pole gap, 1205mm magnetic structure length with 16 full field poles. In this article, all the design, engineering efforts for the HFMSII wiggler will be described

  11. Wind turbine integrated multipole permanent magnet generator (PMG)

    Energy Technology Data Exchange (ETDEWEB)

    Vilsboell, N.; Pinegin, A.; Goussarov, D.

    1996-01-01

    Designed permanent magnet generator (PMG - 20 kW) possesses a number of advantages: it makes possible to replace gearbox, the generator and possibly the hub of the wind turbine by combining wind rotor with external rotor of the generator; use of rare earth magnets Nd-Fe-B allows to reduce mass and dimensions of the generator; use of the PMG for wind turbines increases the reliability of the construction during the life time, comparing to the conventional design (gearbox, asynchronous generator). The test of the PMG -20 kW informs that design method, developed for calculation of multipole permanent magnet generators is correct in general and meets engineering requirements. The calculation uncertainty of the magnetic system and output characteristics does not exceed 2-3%. The test shows, that the maximum efficiency of the PGM - 20 kW with full load can be achieved as high as 90-91.5% and excels the efficiency of the traditional system `generator-gearbox` by 4-5.5%. Designing permanent magnet generator, it is recommended to take into account voltage stabilization (capacitance). Efficiency is expected to be higher, mass and production cost of the generator can be reduced by 25-30%. The frequency converter shall be used not only for control of rotational speed, but also to obtain sinusoidal capacitive current on the generator side. For PMG - 20 kW the angle between voltage and current should be within the range 0-23%. (au)

  12. The Openpipeflow Navier–Stokes solver

    Directory of Open Access Journals (Sweden)

    Ashley P. Willis

    2017-01-01

    Full Text Available Pipelines are used in a huge range of industrial processes involving fluids, and the ability to accurately predict properties of the flow through a pipe is of fundamental engineering importance. Armed with parallel MPI, Arnoldi and Newton–Krylov solvers, the Openpipeflow code can be used in a range of settings, from large-scale simulation of highly turbulent flow, to the detailed analysis of nonlinear invariant solutions (equilibria and periodic orbits and their influence on the dynamics of the flow.

  13. New multigrid solver advances in TOPS

    International Nuclear Information System (INIS)

    Falgout, R D; Brannick, J; Brezina, M; Manteuffel, T; McCormick, S

    2005-01-01

    In this paper, we highlight new multigrid solver advances in the Terascale Optimal PDE Simulations (TOPS) project in the Scientific Discovery Through Advanced Computing (SciDAC) program. We discuss two new algebraic multigrid (AMG) developments in TOPS: the adaptive smoothed aggregation method (αSA) and a coarse-grid selection algorithm based on compatible relaxation (CR). The αSA method is showing promising results in initial studies for Quantum Chromodynamics (QCD) applications. The CR method has the potential to greatly improve the applicability of AMG

  14. Metaheuristics progress as real problem solvers

    CERN Document Server

    Nonobe, Koji; Yagiura, Mutsunori

    2005-01-01

    Metaheuristics: Progress as Real Problem Solvers is a peer-reviewed volume of eighteen current, cutting-edge papers by leading researchers in the field. Included are an invited paper by F. Glover and G. Kochenberger, which discusses the concept of Metaheuristic agent processes, and a tutorial paper by M.G.C. Resende and C.C. Ribeiro discussing GRASP with path-relinking. Other papers discuss problem-solving approaches to timetabling, automated planograms, elevators, space allocation, shift design, cutting stock, flexible shop scheduling, colorectal cancer and cartography. A final group of methodology papers clarify various aspects of Metaheuristics from the computational view point.

  15. A finite different field solver for dipole modes

    International Nuclear Information System (INIS)

    Nelson, E.M.

    1992-08-01

    A finite element field solver for dipole modes in axisymmetric structures has been written. The second-order elements used in this formulation yield accurate mode frequencies with no spurious modes. Quasi-periodic boundaries are included to allow travelling waves in periodic structures. The solver is useful in applications requiring precise frequency calculations such as detuned accelerator structures for linear colliders. Comparisons are made with measurements and with the popular but less accurate field solver URMEL

  16. A finite element field solver for dipole modes

    International Nuclear Information System (INIS)

    Nelson, E.M.

    1992-01-01

    A finite element field solver for dipole modes in axisymmetric structures has been written. The second-order elements used in this formulation yield accurate mode frequencies with no spurious modes. Quasi-periodic boundaries are included to allow travelling waves in periodic structures. The solver is useful in applications requiring precise frequency calculations such as detuned accelerator structures for linear colliders. Comparisons are made with measurements and with the popular but less accurate field solver URMEL. (author). 7 refs., 4 figs

  17. First Higher-Multipole Model of Gravitational Waves from Spinning and Coalescing Black-Hole Binaries.

    Science.gov (United States)

    London, Lionel; Khan, Sebastian; Fauchon-Jones, Edward; García, Cecilio; Hannam, Mark; Husa, Sascha; Jiménez-Forteza, Xisco; Kalaghatgi, Chinmay; Ohme, Frank; Pannarale, Francesco

    2018-04-20

    Gravitational-wave observations of binary black holes currently rely on theoretical models that predict the dominant multipoles (ℓ=2,|m|=2) of the radiation during inspiral, merger, and ringdown. We introduce a simple method to include the subdominant multipoles to binary black hole gravitational waveforms, given a frequency-domain model for the dominant multipoles. The amplitude and phase of the original model are appropriately stretched and rescaled using post-Newtonian results (for the inspiral), perturbation theory (for the ringdown), and a smooth transition between the two. No additional tuning to numerical-relativity simulations is required. We apply a variant of this method to the nonprecessing PhenomD model. The result, PhenomHM, constitutes the first higher-multipole model of spinning and coalescing black-hole binaries, and currently includes the (ℓ,|m|)=(2,2),(3,3),(4,4),(2,1),(3,2),(4,3) radiative moments. Comparisons with numerical-relativity waveforms demonstrate that PhenomHM is more accurate than dominant-multipole-only models for all binary configurations, and typically improves the measurement of binary properties.

  18. A Fourier-series-based kernel-independent fast multipole method

    International Nuclear Information System (INIS)

    Zhang Bo; Huang Jingfang; Pitsianis, Nikos P.; Sun Xiaobai

    2011-01-01

    We present in this paper a new kernel-independent fast multipole method (FMM), named as FKI-FMM, for pairwise particle interactions with translation-invariant kernel functions. FKI-FMM creates, using numerical techniques, sufficiently accurate and compressive representations of a given kernel function over multi-scale interaction regions in the form of a truncated Fourier series. It provides also economic operators for the multipole-to-multipole, multipole-to-local, and local-to-local translations that are typical and essential in the FMM algorithms. The multipole-to-local translation operator, in particular, is readily diagonal and does not dominate in arithmetic operations. FKI-FMM provides an alternative and competitive option, among other kernel-independent FMM algorithms, for an efficient application of the FMM, especially for applications where the kernel function consists of multi-physics and multi-scale components as those arising in recent studies of biological systems. We present the complexity analysis and demonstrate with experimental results the FKI-FMM performance in accuracy and efficiency.

  19. First Higher-Multipole Model of Gravitational Waves from Spinning and Coalescing Black-Hole Binaries

    Science.gov (United States)

    London, Lionel; Khan, Sebastian; Fauchon-Jones, Edward; García, Cecilio; Hannam, Mark; Husa, Sascha; Jiménez-Forteza, Xisco; Kalaghatgi, Chinmay; Ohme, Frank; Pannarale, Francesco

    2018-04-01

    Gravitational-wave observations of binary black holes currently rely on theoretical models that predict the dominant multipoles (ℓ=2 ,|m |=2 ) of the radiation during inspiral, merger, and ringdown. We introduce a simple method to include the subdominant multipoles to binary black hole gravitational waveforms, given a frequency-domain model for the dominant multipoles. The amplitude and phase of the original model are appropriately stretched and rescaled using post-Newtonian results (for the inspiral), perturbation theory (for the ringdown), and a smooth transition between the two. No additional tuning to numerical-relativity simulations is required. We apply a variant of this method to the nonprecessing PhenomD model. The result, PhenomHM, constitutes the first higher-multipole model of spinning and coalescing black-hole binaries, and currently includes the (ℓ,|m |)=(2 ,2 ),(3 ,3 ),(4 ,4 ),(2 ,1 ),(3 ,2 ),(4 ,3 ) radiative moments. Comparisons with numerical-relativity waveforms demonstrate that PhenomHM is more accurate than dominant-multipole-only models for all binary configurations, and typically improves the measurement of binary properties.

  20. Reconstruction of real-space linear matter power spectrum from multipoles of BOSS DR12 results

    Science.gov (United States)

    Lee, Seokcheon

    2018-02-01

    Recently, the power spectrum (PS) multipoles using the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12 (DR12) sample are analyzed [1]. The based model for the analysis is the so-called TNS quasi-linear model and the analysis provides the multipoles up to the hexadecapole [2]. Thus, one might be able to recover the real-space linear matter PS by using the combinations of multipoles to investigate the cosmology [3]. We provide the analytic form of the ratio of quadrupole (hexadecapole) to monopole moments of the quasi-linear PS including the Fingers-of-God (FoG) effect to recover the real-space PS in the linear regime. One expects that observed values of the ratios of multipoles should be consistent with those of the linear theory at large scales. Thus, we compare the ratios of multipoles of the linear theory, including the FoG effect with the measured values. From these, we recover the linear matter power spectra in real-space. These recovered power spectra are consistent with the linear matter power spectra.

  1. PCX, Interior-Point Linear Programming Solver

    International Nuclear Information System (INIS)

    Czyzyk, J.

    2004-01-01

    1 - Description of program or function: PCX solves linear programming problems using the Mehrota predictor-corrector interior-point algorithm. PCX can be called as a subroutine or used in stand-alone mode, with data supplied from an MPS file. The software incorporates modules that can be used separately from the linear programming solver, including a pre-solve routine and data structure definitions. 2 - Methods: The Mehrota predictor-corrector method is a primal-dual interior-point method for linear programming. The starting point is determined from a modified least squares heuristic. Linear systems of equations are solved at each interior-point iteration via a sparse Cholesky algorithm native to the code. A pre-solver is incorporated in the code to eliminate inefficiencies in the user's formulation of the problem. 3 - Restriction on the complexity of the problem: There are no size limitations built into the program. The size of problem solved is limited by RAM and swap space on the user's computer

  2. Optimización con Solver

    Directory of Open Access Journals (Sweden)

    Sánchez Álvarez , I.

    1998-01-01

    Full Text Available La relevancia de los problemas de optimización en el mundo empresarial ha generado la introducción de herramientas de optimización cada vez más sofisticadas en las últimas versiones de las hojas de cálculo de utilización generalizada. Estas utilidades, conocidas habitualmente como «solvers», constituyen una alternativa a los programas especializados de optimización cuando no se trata de problemas de gran escala, presentado la ventaja de su facilidad de uso y de comunicación con el usuario final. Frontline Systems Inc es la empresa que desarrolla el «solver» de Excel, si bien existen asimismo versiones para Lotus y Quattro Pro con ligeras diferencias de uso. En su dirección de internet (www.frontsys.com se puede obtener información técnica sobre las diferentes versiones de dicha utilidad y diversos aspectos operativos del programa, algunos de los cuales se comentan en este trabajo.

  3. A sparse-grid isogeometric solver

    KAUST Repository

    Beck, Joakim

    2018-02-28

    Isogeometric Analysis (IGA) typically adopts tensor-product splines and NURBS as a basis for the approximation of the solution of PDEs. In this work, we investigate to which extent IGA solvers can benefit from the so-called sparse-grids construction in its combination technique form, which was first introduced in the early 90’s in the context of the approximation of high-dimensional PDEs.The tests that we report show that, in accordance to the literature, a sparse-grid construction can indeed be useful if the solution of the PDE at hand is sufficiently smooth. Sparse grids can also be useful in the case of non-smooth solutions when some a-priori knowledge on the location of the singularities of the solution can be exploited to devise suitable non-equispaced meshes. Finally, we remark that sparse grids can be seen as a simple way to parallelize pre-existing serial IGA solvers in a straightforward fashion, which can be beneficial in many practical situations.

  4. A sparse version of IGA solvers

    KAUST Repository

    Beck, Joakim

    2017-07-30

    Isogeometric Analysis (IGA) typically adopts tensor-product splines and NURBS as a basis for the approximation of the solution of PDEs. In this work, we investigate to which extent IGA solvers can benefit from the so-called sparse-grids construction in its combination technique form, which was first introduced in the early 90s in the context of the approximation of high-dimensional PDEs. The tests that we report show that, in accordance to the literature, a sparse grids construction can indeed be useful if the solution of the PDE at hand is sufficiently smooth. Sparse grids can also be useful in the case of non-smooth solutions when some a-priori knowledge on the location of the singularities of the solution can be exploited to devise suitable non-equispaced meshes. Finally, we remark that sparse grids can be seen as a simple way to parallelize pre-existing serial IGA solvers in a straightforward fashion, which can be beneficial in many practical situations.

  5. A sparse-grid isogeometric solver

    KAUST Repository

    Beck, Joakim; Sangalli, Giancarlo; Tamellini, Lorenzo

    2018-01-01

    Isogeometric Analysis (IGA) typically adopts tensor-product splines and NURBS as a basis for the approximation of the solution of PDEs. In this work, we investigate to which extent IGA solvers can benefit from the so-called sparse-grids construction in its combination technique form, which was first introduced in the early 90’s in the context of the approximation of high-dimensional PDEs.The tests that we report show that, in accordance to the literature, a sparse-grid construction can indeed be useful if the solution of the PDE at hand is sufficiently smooth. Sparse grids can also be useful in the case of non-smooth solutions when some a-priori knowledge on the location of the singularities of the solution can be exploited to devise suitable non-equispaced meshes. Finally, we remark that sparse grids can be seen as a simple way to parallelize pre-existing serial IGA solvers in a straightforward fashion, which can be beneficial in many practical situations.

  6. A sparse version of IGA solvers

    KAUST Repository

    Beck, Joakim; Sangalli, Giancarlo; Tamellini, Lorenzo

    2017-01-01

    Isogeometric Analysis (IGA) typically adopts tensor-product splines and NURBS as a basis for the approximation of the solution of PDEs. In this work, we investigate to which extent IGA solvers can benefit from the so-called sparse-grids construction in its combination technique form, which was first introduced in the early 90s in the context of the approximation of high-dimensional PDEs. The tests that we report show that, in accordance to the literature, a sparse grids construction can indeed be useful if the solution of the PDE at hand is sufficiently smooth. Sparse grids can also be useful in the case of non-smooth solutions when some a-priori knowledge on the location of the singularities of the solution can be exploited to devise suitable non-equispaced meshes. Finally, we remark that sparse grids can be seen as a simple way to parallelize pre-existing serial IGA solvers in a straightforward fashion, which can be beneficial in many practical situations.

  7. Phase behavior of mixtures of oppositely charged nanoparticles: Heterogeneous Poisson-Boltzmann cell model applied to lysozyme and succinylated lysozyme

    NARCIS (Netherlands)

    Biesheuvel, P.M.; Lindhoud, S.; Vries, de R.J.; Stuart, M.A.C.

    2006-01-01

    We study the phase behavior of mixtures of oppositely charged nanoparticles, both theoretically and experimentally. As an experimental model system we consider mixtures of lysozyme and lysozyme that has been chemically modified in such a way that its charge is nearly equal in magnitude but opposite

  8. Surface integral formulation of Maxwell's equations for simulation of non-destructive testing by eddy currents. Preliminary study on the implementation of the fast multipole method

    International Nuclear Information System (INIS)

    Lim, T.

    2011-01-01

    To simulate numerically a non-destructive by eddy current testing (NDT-CF), the sensor response can be modeled through a semi-analytical approach by volume integral equations. Faster than the finite element method, this approach is however restricted to the study of plane or cylindrical parts (without taking into account the edge effects) because of the complexity of the expression of the dyadic Green function for more general configurations. However, there is an industrial demand to extend the capabilities of the CF model in complex configurations (deformed plates, edges effects...). We were thus brought to formulate the electromagnetic problem differently, by setting ourselves the goal of maintaining a semi-analytical approach. The surface integral equation (SIE) expresses the volume problem by an equivalent transmission one at the interfaces (2D) between homogeneous sub-domains. This problem is approached by a linear system (by the method of moments), whose number of unknowns is reduced due to the nature of the surfacic mesh. Therefore, this system can be solved by a direct solver for small configurations. That enabled us to treat several various positions of the sensor for only one inversion of the impedance matrix. The numerical results obtained using this formulation involve plates with consideration of edge effects such as edge and corner. They are consistent with results obtained by the finite element method. For larger configurations, we conducted a preliminary study for the adaptation of an acceleration method of the matrix vector product involved in an iterative solver (fast multipole method or FMM) to define the conditions under which the FMM calculation works correctly (accuracy, convergence...) in the NDT's domain. A special attention has been given to the choice of basis functions (which have to satisfy an Hdiv conforming property) and on the evaluation of near interactions (which are weakly singular). (author) [fr

  9. Tunable multipole resonances in plasmonic crystals made by four-beam holographic lithography

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Y.; Li, X.; Zhang, X.; Prybolsky, S.; Shepard, G. D.; Strauf, S., E-mail: Strauf@stevens.edu [Department of Physics and Engineering Physics, Stevens Institute of Technology, Castle Point on the Hudson, Hoboken, New Jersey 07030 (United States)

    2016-02-01

    Plasmonic nanostructures confine light to sub-wavelength scales, resulting in drastically enhanced light-matter interactions. Recent interest has focused on controlled symmetry breaking to create higher-order multipole plasmonic modes that store electromagnetic energy more efficiently than dipole modes. Here we demonstrate that four-beam holographic lithography enables fabrication of large-area plasmonic crystals with near-field coupled plasmons as well as deliberately broken symmetry to sustain multipole modes and Fano-resonances. Compared with the spectrally broad dipole modes we demonstrate an order of magnitude improved Q-factors (Q = 21) when the quadrupole mode is activated. We further demonstrate continuous tuning of the Fano-resonances using the polarization state of the incident light beam. The demonstrated technique opens possibilities to extend the rich physics of multipole plasmonic modes to wafer-scale applications that demand low-cost and high-throughput.

  10. Visual Multipoles And The Assessment Of Visual Sensitivity To Displayed Images

    Science.gov (United States)

    Klein, Stanley A.

    1989-08-01

    The contrast sensitivity function (CSF) is widely used to specify the sensitivity of the visual system. Each point of the CSF specifies the amount of contrast needed to detect a sinusoidal grating of a given spatial frequency. This paper describes a set of five mathematically related visual patterns, called "multipoles," that should replace the CSF for measuring visual performance. The five patterns (ramp, edge, line, dipole and quadrupole) are localized in space rather than being spread out as sinusoidal gratings. The multipole sensitivity of the visual system provides an alternative characterization that complements the CSF in addition to offering several advantages. This paper provides an overview of the properties and uses of the multipole stimuli. This paper is largely a summary of several unpublished manuscripts with excerpts from them. Derivations and full references are omitted here. Please write me if you would like the full manuscripts.

  11. A Novel Interactive MINLP Solver for CAPE Applications

    DEFF Research Database (Denmark)

    Henriksen, Jens Peter; Støy, S.; Russel, Boris Mariboe

    2000-01-01

    This paper presents an interactive MINLP solver that is particularly suitable for solution of process synthesis, design and analysis problems. The interactive MINLP solver is based on the decomposition based MINLP algorithms, where a NLP sub-problem is solved in the innerloop and a MILP master pr...

  12. Experiences with linear solvers for oil reservoir simulation problems

    Energy Technology Data Exchange (ETDEWEB)

    Joubert, W.; Janardhan, R. [Los Alamos National Lab., NM (United States); Biswas, D.; Carey, G.

    1996-12-31

    This talk will focus on practical experiences with iterative linear solver algorithms used in conjunction with Amoco Production Company`s Falcon oil reservoir simulation code. The goal of this study is to determine the best linear solver algorithms for these types of problems. The results of numerical experiments will be presented.

  13. Efficient Compression of Far Field Matrices in Multipole Algorithms based on Spherical Harmonics and Radiating Modes

    Directory of Open Access Journals (Sweden)

    A. Schroeder

    2012-09-01

    Full Text Available This paper proposes a compression of far field matrices in the fast multipole method and its multilevel extension for electromagnetic problems. The compression is based on a spherical harmonic representation of radiation patterns in conjunction with a radiating mode expression of the surface current. The method is applied to study near field effects and the far field of an antenna placed on a ship surface. Furthermore, the electromagnetic scattering of an electrically large plate is investigated. It is demonstrated, that the proposed technique leads to a significant memory saving, making multipole algorithms even more efficient without compromising the accuracy.

  14. High magnetic field multipoles generated by superconductor magnetization within a set of nested superconducting correction coils

    International Nuclear Information System (INIS)

    Green, M.A.

    1990-04-01

    Correction elements in colliding beam accelerators such as the SSC can be the source of undesirable higher magnetic field multipoles due to magnetization of the superconductor within the corrector. Quadrupole and sextupole correctors located within the main dipole will produce sextupole and decapole due to magnetization of the superconductor within the correction coils. Lumped nested correction coils can produce a large number of skew and normal magnetization multipoles which may have an adverse effect on a stored beam at injection into a high energy colliding beam machine such as the SSC. 6 refs., 2 figs., 2 tabs

  15. Effects of Crab Cavities' Multipole Content in an Electron-Ion Collider

    International Nuclear Information System (INIS)

    Satogata, Todd J.; Morozov, Vasiliy; Delayen, Jean R.; Castillo, Alejandro

    2015-09-01

    The impact on the beam dynamics of the Medium Energy Electron-Ion Colider (MEIC) due to the multipole content of the 750 MHz crab cavity was studied using thin multipole elements for 6D phase space particle tracking in ELEGANT. Target values of the sextupole component for the cavity's field expansion were used to perform preliminary studies on the proton beam stability when compared to the case of pure dipole content of the rf kicks. Finally, important effects on the beam sizes due to non-linear components of the crab cavities' fields were identified, and some criteria for their future study were proposed.

  16. Effects of Crab Cavities' Multipole Content in an Electron-Ion Collider

    Energy Technology Data Exchange (ETDEWEB)

    Satogata, Todd J. [Jefferson Lab., Newport News, VA (United States); Morozov, Vasiliy [Jefferson Lab., Newport News, VA (United States); Delayen, Jean R. [Old Dominion Univ., Norfolk, VA (United States); Jefferson Lab., Newport News, VA (United States); Castillo, Alejandro [Old Dominion Univ., Norfolk, VA (United States)

    2015-09-01

    The impact on the beam dynamics of the Medium Energy Electron-Ion Colider (MEIC) due to the multipole content of the 750 MHz crab cavity was studied using thin multipole elements for 6D phase space particle tracking in ELEGANT. Target values of the sextupole component for the cavity’s field expansion were used to perform preliminary studies on the proton beam stability when compared to the case of pure dipole content of the rf kicks. Finally, important effects on the beam sizes due to non-linear components of the crab cavities’ fields were identified, and some criteria for their future study were proposed.

  17. Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources

    Science.gov (United States)

    Palmesi, P.; Exl, L.; Bruckner, F.; Abert, C.; Suess, D.

    2017-11-01

    The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Computational improvements can relieve problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. The novelty lies in extending FMM to linearly magnetized tetrahedral sources making it interesting also for other areas of computational physics. We treat the near field directly and in use (exact) numerical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

  18. Parallel sparse direct solver for integrated circuit simulation

    CERN Document Server

    Chen, Xiaoming; Yang, Huazhong

    2017-01-01

    This book describes algorithmic methods and parallelization techniques to design a parallel sparse direct solver which is specifically targeted at integrated circuit simulation problems. The authors describe a complete flow and detailed parallel algorithms of the sparse direct solver. They also show how to improve the performance by simple but effective numerical techniques. The sparse direct solver techniques described can be applied to any SPICE-like integrated circuit simulator and have been proven to be high-performance in actual circuit simulation. Readers will benefit from the state-of-the-art parallel integrated circuit simulation techniques described in this book, especially the latest parallel sparse matrix solution techniques. · Introduces complicated algorithms of sparse linear solvers, using concise principles and simple examples, without complex theory or lengthy derivations; · Describes a parallel sparse direct solver that can be adopted to accelerate any SPICE-like integrated circuit simulato...

  19. High order Poisson Solver for unbounded flows

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

    2015-01-01

    This paper presents a high order method for solving the unbounded Poisson equation on a regular mesh using a Green’s function solution. The high order convergence was achieved by formulating mollified integration kernels, that were derived from a filter regularisation of the solution field....... The method was implemented on a rectangular domain using fast Fourier transforms (FFT) to increase computational efficiency. The Poisson solver was extended to directly solve the derivatives of the solution. This is achieved either by including the differential operator in the integration kernel...... the equations of fluid mechanics as an example, but can be used in many physical problems to solve the Poisson equation on a rectangular unbounded domain. For the two-dimensional case we propose an infinitely smooth test function which allows for arbitrary high order convergence. Using Gaussian smoothing...

  20. Optimising a parallel conjugate gradient solver

    Energy Technology Data Exchange (ETDEWEB)

    Field, M.R. [O`Reilly Institute, Dublin (Ireland)

    1996-12-31

    This work arises from the introduction of a parallel iterative solver to a large structural analysis finite element code. The code is called FEX and it was developed at Hitachi`s Mechanical Engineering Laboratory. The FEX package can deal with a large range of structural analysis problems using a large number of finite element techniques. FEX can solve either stress or thermal analysis problems of a range of different types from plane stress to a full three-dimensional model. These problems can consist of a number of different materials which can be modelled by a range of material models. The structure being modelled can have the load applied at either a point or a surface, or by a pressure, a centrifugal force or just gravity. Alternatively a thermal load can be applied with a given initial temperature. The displacement of the structure can be constrained by having a fixed boundary or by prescribing the displacement at a boundary.

  1. Differences in the Processes of Solving Physics Problems between Good Physics Problem Solvers and Poor Physics Problem Solvers.

    Science.gov (United States)

    Finegold, M.; Mass, R.

    1985-01-01

    Good problem solvers and poor problem solvers in advanced physics (N=8) were significantly different in their ability in translating, planning, and physical reasoning, as well as in problem solving time; no differences in reliance on algebraic solutions and checking problems were noted. Implications for physics teaching are discussed. (DH)

  2. Comparison of open-source linear programming solvers.

    Energy Technology Data Exchange (ETDEWEB)

    Gearhart, Jared Lee; Adair, Kristin Lynn; Durfee, Justin David.; Jones, Katherine A.; Martin, Nathaniel; Detry, Richard Joseph

    2013-10-01

    When developing linear programming models, issues such as budget limitations, customer requirements, or licensing may preclude the use of commercial linear programming solvers. In such cases, one option is to use an open-source linear programming solver. A survey of linear programming tools was conducted to identify potential open-source solvers. From this survey, four open-source solvers were tested using a collection of linear programming test problems and the results were compared to IBM ILOG CPLEX Optimizer (CPLEX) [1], an industry standard. The solvers considered were: COIN-OR Linear Programming (CLP) [2], [3], GNU Linear Programming Kit (GLPK) [4], lp_solve [5] and Modular In-core Nonlinear Optimization System (MINOS) [6]. As no open-source solver outperforms CPLEX, this study demonstrates the power of commercial linear programming software. CLP was found to be the top performing open-source solver considered in terms of capability and speed. GLPK also performed well but cannot match the speed of CLP or CPLEX. lp_solve and MINOS were considerably slower and encountered issues when solving several test problems.

  3. Passive superconductor: A viable method of controlling magnetization multipoles in the SSC dipole

    International Nuclear Information System (INIS)

    Green, M.A.

    1989-02-01

    At injection, the magnetization of the superconductor produces the dominant field error in the SSC dipole magnets. The field generated by magnetization currents in the superconductor is rich in higher symmetric multipoles (normal sextupole, normal decapole, and so on). Pieces of passive superconductor properly located within the bore of the dipole magnet can cancel the higher multipoles generated by the SSC dipole coils. The multipoles generated by the passive superconductor (predominantly sextupole and decapole) are controlled by the angular and radial location of the superconductor, the volume of superconductor, and the size of the superconducting filaments within the passive conductor. This paper will present the tolerances on each of these factors. The paper will show that multipole correction using passive superconductor is in general immune to the effects of temperature and magnetization decay due to flux creep, provided that dipole superconductor and the passive correction superconductor are properly specified. When combined with a lumped correction system, the passive superconductor can be a viable alternative to continuous correction coils within the SSC dipoles. 20 refs., 8 figs., 2 tabs

  4. Passive superconductor a viable method of controlling magnetization multipoles in the SSC dipole

    International Nuclear Information System (INIS)

    Green, M.A.

    1989-01-01

    At injection, the magnetization of the superconductor produces the dominant field error in the SSC dipole magnets. The field generated by magnetization currents in the superconductor is rich in higher symmetric multipoles (normal sextupole, normal decapole, and so on). Pieces of passive superconductor properly located within the bore of the dipole magnet can cancel the higher multipoles generated by the SSC dipole coils. The multipoles generated by the passive superconductor (predominantly sextupole and decapole) are controlled by the angular and radial location of the superconductor, the volume of superconductor, and the size of the superconducting filaments within the passive conductor. This paper will present the tolerances on each of these factors. The paper will show that multipole correction using passive superconductor is in general immune to the effects of temperature and magnetization decay due to flux creep, provided that dipole superconductor and the passive correction superconductor are properly specified. When combined with a lumped correction system, the passive superconductor can be a viable alternative to continuous correction coils within the SSC dipoles. 20 refs., 8 figs., 2 tabs

  5. Extended gamma sources modelling using multipole expansion: Application to the Tunisian gamma source load planning

    International Nuclear Information System (INIS)

    Loussaief, Abdelkader

    2007-01-01

    In this work we extend the use of multipole moments expansion to the case of inner radiation fields. A series expansion of the photon flux was established. The main advantage of this approach is that it offers the opportunity to treat both inner and external radiation field cases. We determined the expression of the inner multipole moments in both spherical harmonics and in cartesian coordinates. As an application we applied the analytical model to a radiation facility used for small target irradiation. Theoretical, experimental and simulation studies were performed, in air and in a product, and good agreement was reached.Conventional dose distribution study for gamma irradiation facility involves the use of isodose maps. The establishment of these maps requires the measurement of the absorbed dose in many points, which makes the task expensive experimentally and very long by simulation. However, a lack of points of measurement can distort the dose distribution cartography. To overcome these problems, we present in this paper a mathematical method to describe the dose distribution in air. This method is based on the multipole expansion in spherical harmonics of the photon flux emitted by the gamma source. The determination of the multipole coefficients of this development allows the modeling of the radiation field around the gamma source. (Author)

  6. Superconformal algebra and central extension of meromorphic vector fields with multipoles on super-Riemann sphere

    International Nuclear Information System (INIS)

    Wang Shikun; Xu Kaiwen.

    1989-12-01

    The superconformal algebras of meromorphic vector fields with multipoles, the central extension and the relevant abelian differential of the third kind on super Riemann sphere were constructed. The background of our theory is concerned with the interaction of closed superstrings. (author). 9 refs

  7. Collective doorways and statistical doorways: The decay properties of giant multipole resonances

    International Nuclear Information System (INIS)

    Dias, H.; Hussein, M.S.; Adhikari, S.K.

    1985-01-01

    A theoretical framework for the description of the decay of giant multipole resonances is developed. It is shown that the statistical decay of the GMR is not necessarily described by the Hauser-Feschbach theory owing to the existence of a mixing parameter. The contribution of pre-equilibrium emission to the GMR decay is also discussed. (Author) [pt

  8. Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms

    International Nuclear Information System (INIS)

    Kharchenko, V.F.

    2015-01-01

    The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities

  9. Comparison of Multipole Stimulus Configurations With Respect to Loudness and Spread of Excitation.

    Science.gov (United States)

    Vellinga, Dirk; Briaire, Jeroen Johannes; van Meenen, David Michael Paul; Frijns, Johannes Hubertus Maria

    Current spread is a substantial limitation of speech coding strategies in cochlear implants. Multipoles have the potential to reduce current spread and thus generate more discriminable pitch percepts. The difficulty with multipoles is reaching sufficient loudness. The primary goal was to compare the loudness characteristics and spread of excitation (SOE) of three types of phased array stimulation, a novel multipole, with three more conventional configurations. Fifteen postlingually deafened cochlear implant users performed psychophysical experiments addressing SOE, loudness scaling, loudness threshold, loudness balancing, and loudness discrimination. Partial tripolar stimulation (pTP, σ = 0.75), TP, phased array with 16 (PA16) electrodes, and restricted phased array with five (PA5) and three (PA3) electrodes was compared with a reference monopolar stimulus. Despite a similar loudness growth function, there were considerable differences in current expenditure. The most energy efficient multipole was the pTP, followed by PA16 and PA5/PA3. TP clearly stood out as the least efficient one. Although the electric dynamic range was larger with multipolar configurations, the number of discriminable steps in loudness was not significantly increased. The SOE experiment could not demonstrate any difference between the stimulation strategies. The loudness characteristics all five multipolar configurations tested are similar. Because of their higher energy efficiency, pTP and PA16 are the most favorable candidates for future testing in clinical speech coding strategies.

  10. The Generalized Multipole Technique for the Simulation of Low-Loss Electron Energy Loss Spectroscopy

    DEFF Research Database (Denmark)

    Kiewidt, Lars; Karamehmedovic, Mirza

    2018-01-01

    In this study, we demonstrate the use of a Generalized Multipole Technique (GMT) to simulate low-loss Electron Energy Loss Spectroscopy (EELS) spectra of isolated spheriodal nanoparticles. The GMT provides certain properties, such as semi-analytical description of the electromagnetic fields...

  11. Higher-order multipole amplitude measurement in psi ' -> gamma chi(c2)

    NARCIS (Netherlands)

    Ablikim, M.; Achasov, M. N.; Alberto, D.; An, F. F.; An, Q.; An, Z. H.; Bai, J. Z.; Baldini, R.; Ban, Y.; Becker, J.; Berger, N.; Bertani, M.; Bian, J. M.; Boger, E.; Bondarenko, O.; Boyko, I.; Briere, R. A.; Bytev, V.; Cai, X.; Calcaterra, A. C.; Cao, G. F.; Chang, J. F.; Chelkov, G.; Chen, G.; Chen, H. S.; Chen, J. C.; Chen, M. L.; Chen, S. J.; Chen, Y.; Chen, Y. B.; Cheng, H. P.; Chu, Y. P.; Cronin-Hennessy, D.; Dai, H. L.; Dai, J. P.; Dedovich, D.; Deng, Z. Y.; Denysenko, I.; Destefanis, M.; Ding, Y.; Dong, L. Y.; Dong, M. Y.; Du, S. X.; Fang, J.; Fang, S. S.; Feng, C. Q.; Fu, C. D.; Fu, J. L.; Gao, Y.; Geng, C.; Goetzen, K.; Gong, W. X.; Greco, M.; Gu, M. H.; Gu, Y. T.; Guan, Y. H.; Guo, A. Q.; Guo, L. B.; Guo, Y. P.; Han, Y. L.; Hao, X. Q.; Harris, F. A.; He, K. L.; He, M.; He, Z. Y.; Heng, Y. K.; Hou, Z. L.; Hu, H. M.; Hu, J. F.; Hu, T.; Huang, B.; Huang, G. M.; Huang, J. S.; Huang, X. T.; Huang, Y. P.; Hussain, T.; Ji, C. S.; Ji, Q.; Ji, X. B.; Ji, X. L.; Jia, L. K.; Jiang, L. L.; Jiang, X. S.; Jiao, J. B.; Jiao, Z.; Jin, D. P.; Jin, S.; Jing, F. F.; Kalantar-Nayestanaki, N.; Kavatsyuk, M.; Kuehn, W.; Lai, W.; Lange, J. S.; Leung, J. K. C.; Li, C. H.; Li, Cheng; Li, Cui; Li, D. M.; Li, F.; Li, G.; Li, H. B.; Li, J. C.; Li, K.; Li, Lei; Li, N. B.; Li, Q. J.; Li, S. L.; Li, W. D.; Li, W. G.; Li, X. L.; Li, X. N.; Li, X. Q.; Li, X. R.; Li, Z. B.; Liang, H.; Liang, Y. F.; Liang, Y. T.; Liao, X. T.; Liu, B. J.; Liu, C. L.; Liu, C. X.; Liu, C. Y.; Liu, F. H.; Liu, Fang; Liu, Feng; Liu, H.; Liu, H. B.; Liu, H. H.; Liu, H. M.; Liu, H. W.; Liu, J. P.; Liu, K.; Liu, K.; Liu, K. Y.; Liu, Q.; Liu, S. B.; Liu, X.; Liu, X. H.; Liu, Y. B.; Liu, Y. W.; Liu, Yong; Liu, Z. A.; Liu, Zhiqiang; Liu, Zhiqing; Loehner, H.; Lu, G. R.; Lu, H. J.; Lu, J. G.; Lu, Q. W.; Lu, X. R.; Lu, Y. P.; Luo, C. L.; Luo, M. X.; Luo, T.; Luo, X. L.; Lv, M.; Ma, C. L.; Ma, F. C.; Ma, H. L.; Ma, Q. M.; Ma, S.; Ma, T.; Ma, X.; Ma, X. Y.; Maggiora, M.; Malik, Q. A.; Mao, H.; Mao, Y. J.; Mao, Z. P.; Messchendorp, J. G.; Min, J.; Min, T. J.; Mitchell, R. E.; Mo, X. H.; Muchnoi, N. Yu; Nefedov, Y.; Nikolaev, I. B.; Ning, Z.; Olsen, S. L.; Ouyang, Q.; Pacetti, S.; Park, J. W.; Pelizaeus, M.; Peters, K.; Ping, J. L.; Ping, R. G.; Poling, R.; Pun, C. S. J.; Qi, M.; Qian, S.; Qiao, C. F.; Qin, X. S.; Qiu, J. F.; Rashid, K. H.; Rong, G.; Ruan, X. D.; Sarantsev, A.; Schulze, J.; Shao, M.; Shen, C. P.; Shen, X. Y.; Sheng, H. Y.; Shepherd, M. R.; Song, X. Y.; Spataro, S.; Spruck, B.; Sun, D. H.; Sun, G. X.; Sun, J. F.; Sun, S. S.; Sun, X. D.; Sun, Y. J.; Sun, Y. Z.; Sun, Z. J.; Sun, Z. T.; Tang, C. J.; Tang, X.; Tian, H. L.; Toth, D.; Varner, G. S.; Wang, B.; Wang, B. Q.; Wang, K.; Wang, L. L.; Wang, L. S.; Wang, M.; Wang, P.; Wang, P. L.; Wang, Q.; Wang, Q. J.; Wang, S. G.; Wang, X. L.; Wang, Y. D.; Wang, Y. F.; Wang, Y. Q.; Wang, Z.; Wang, Z. G.; Wang, Z. Y.; Wei, D. H.; Wen, Q. G.; Wen, S. P.; Wiedner, U.; Wu, L. H.; Wu, N.; Wu, W.; Wu, Z.; Xiao, Z. J.; Xie, Y. G.; Xiu, Q. L.; Xu, G. F.; Xu, G. M.; Xu, H.; Xu, Q. J.; Xu, X. P.; Xu, Y.; Xu, Z. R.; Xu, Z. Z.; Xue, Z.; Yan, L.; Yan, W. B.; Yan, Y. H.; Yang, H. X.; Yang, T.; Yang, Y.; Yang, Y. X.; Ye, H.; Ye, M.; Ye, M. H.; Yu, B. X.; Yu, C. X.; Yu, S. P.; Yuan, C. Z.; Yuan, W. L.; Yuan, Y.; Zafar, A. A.; Zallo, A.; Zeng, Y.; Zhang, B. X.; Zhang, B. Y.; Zhang, C.; Zhang, C. C.; Zhang, D. H.; Zhang, H. H.; Zhang, H. Y.; Zhang, J.; Zhang, J. Q.; Zhang, J. W.; Zhang, J. Y.; Zhang, J. Z.; Zhang, L.; Zhang, S. H.; Zhang, T. R.; Zhang, X. J.; Zhang, X. Y.; Zhang, Y.; Zhang, Y. H.; Zhang, Y. S.; Zhang, Z. P.; Zhang, Z. Y.; Zhao, G.; Zhao, H. S.; Zhao, Jiawei; Zhao, Jingwei; Zhao, Lei; Zhao, Ling; Zhao, M. G.; Zhao, Q.; Zhao, S. J.; Zhao, T. C.; Zhao, X. H.; Zhao, Y. B.; Zhao, Z. G.; Zhao, Z. L.; Zhemchugov, A.; Zheng, B.; Zheng, J. P.; Zheng, Y. H.; Zheng, Z. P.; Zhong, B.; Zhong, J.; Zhong, L.; Zhou, L.; Zhou, X. K.; Zhou, X. R.; Zhu, C.; Zhu, K.; Zhu, K. J.; Zhu, S. H.; Zhu, X. L.; Zhu, X. W.; Zhu, Y. S.; Zhu, Z. A.; Zhuang, J.; Zou, B. S.; Zou, J. H.; Zuo, J. X.

    2011-01-01

    Using 106 x 10(6) psi' events collected with the BESIII detector at the BEPCII storage ring, the higher-order multipole amplitudes in the radiative transition psi' -> gamma chi(c2) -> gamma pi(+)pi(-)/gamma K+K- are measured. A fit to the chi(c2) production and decay angular distributions yields M2

  12. Learning Domain-Specific Heuristics for Answer Set Solvers

    OpenAIRE

    Balduccini, Marcello

    2010-01-01

    In spite of the recent improvements in the performance of Answer Set Programming (ASP) solvers, when the search space is sufficiently large, it is still possible for the search algorithm to mistakenly focus on areas of the search space that contain no solutions or very few. When that happens, performance degrades substantially, even to the point that the solver may need to be terminated before returning an answer. This prospect is a concern when one is considering using such a solver in an in...

  13. A non-conforming 3D spherical harmonic transport solver

    Energy Technology Data Exchange (ETDEWEB)

    Van Criekingen, S. [Commissariat a l' Energie Atomique CEA-Saclay, DEN/DM2S/SERMA/LENR Bat 470, 91191 Gif-sur-Yvette, Cedex (France)

    2006-07-01

    A new 3D transport solver for the time-independent Boltzmann transport equation has been developed. This solver is based on the second-order even-parity form of the transport equation. The angular discretization is performed through the expansion of the angular neutron flux in spherical harmonics (PN method). The novelty of this solver is the use of non-conforming finite elements for the spatial discretization. Such elements lead to a discontinuous flux approximation. This interface continuity requirement relaxation property is shared with mixed-dual formulations such as the ones based on Raviart-Thomas finite elements. Encouraging numerical results are presented. (authors)

  14. A non-conforming 3D spherical harmonic transport solver

    International Nuclear Information System (INIS)

    Van Criekingen, S.

    2006-01-01

    A new 3D transport solver for the time-independent Boltzmann transport equation has been developed. This solver is based on the second-order even-parity form of the transport equation. The angular discretization is performed through the expansion of the angular neutron flux in spherical harmonics (PN method). The novelty of this solver is the use of non-conforming finite elements for the spatial discretization. Such elements lead to a discontinuous flux approximation. This interface continuity requirement relaxation property is shared with mixed-dual formulations such as the ones based on Raviart-Thomas finite elements. Encouraging numerical results are presented. (authors)

  15. Refined isogeometric analysis for a preconditioned conjugate gradient solver

    KAUST Repository

    Garcia, Daniel; Pardo, D.; Dalcin, Lisandro; Calo, Victor M.

    2018-01-01

    Starting from a highly continuous Isogeometric Analysis (IGA) discretization, refined Isogeometric Analysis (rIGA) introduces C0 hyperplanes that act as separators for the direct LU factorization solver. As a result, the total computational cost

  16. Two-dimensional time dependent Riemann solvers for neutron transport

    International Nuclear Information System (INIS)

    Brunner, Thomas A.; Holloway, James Paul

    2005-01-01

    A two-dimensional Riemann solver is developed for the spherical harmonics approximation to the time dependent neutron transport equation. The eigenstructure of the resulting equations is explored, giving insight into both the spherical harmonics approximation and the Riemann solver. The classic Roe-type Riemann solver used here was developed for one-dimensional problems, but can be used in multidimensional problems by treating each face of a two-dimensional computation cell in a locally one-dimensional way. Several test problems are used to explore the capabilities of both the Riemann solver and the spherical harmonics approximation. The numerical solution for a simple line source problem is compared to the analytic solution to both the P 1 equation and the full transport solution. A lattice problem is used to test the method on a more challenging problem

  17. Resolving Neighbourhood Relations in a Parallel Fluid Dynamic Solver

    KAUST Repository

    Frisch, Jerome; Mundani, Ralf-Peter; Rank, Ernst

    2012-01-01

    solver with a special aspect on the hierarchical data structure, unique cell and grid identification, and the neighbourhood relations in-between grids on different processes. A special server concept keeps track of every grid over all processes while

  18. Advanced Algebraic Multigrid Solvers for Subsurface Flow Simulation

    KAUST Repository

    Chen, Meng-Huo; Sun, Shuyu; Salama, Amgad

    2015-01-01

    and issues will be addressed and the corresponding remedies will be studied. As the multigrid methods are used as the linear solver, the simulator can be parallelized (although not trivial) and the high-resolution simulation become feasible, the ultimately

  19. A Python interface to Diffpack-based classes and solvers

    OpenAIRE

    Munthe-Kaas, Heidi Vikki

    2013-01-01

    Python is a programming language that has gained a lot of popularity during the last 15 years, and as a very easy-to-learn and flexible scripting language it is very well suited for computa- tional science, both in mathematics and in physics. Diffpack is a PDE library written in C++, made for easier implementation of both smaller PDE solvers and for larger libraries of simu- lators. It contains large class hierarchies for different solvers, grids, arrays, parallel computing and almost everyth...

  20. RELATIVISTIC MAGNETOHYDRODYNAMICS: RENORMALIZED EIGENVECTORS AND FULL WAVE DECOMPOSITION RIEMANN SOLVER

    International Nuclear Information System (INIS)

    Anton, Luis; MartI, Jose M; Ibanez, Jose M; Aloy, Miguel A.; Mimica, Petar; Miralles, Juan A.

    2010-01-01

    We obtain renormalized sets of right and left eigenvectors of the flux vector Jacobians of the relativistic MHD equations, which are regular and span a complete basis in any physical state including degenerate ones. The renormalization procedure relies on the characterization of the degeneracy types in terms of the normal and tangential components of the magnetic field to the wave front in the fluid rest frame. Proper expressions of the renormalized eigenvectors in conserved variables are obtained through the corresponding matrix transformations. Our work completes previous analysis that present different sets of right eigenvectors for non-degenerate and degenerate states, and can be seen as a relativistic generalization of earlier work performed in classical MHD. Based on the full wave decomposition (FWD) provided by the renormalized set of eigenvectors in conserved variables, we have also developed a linearized (Roe-type) Riemann solver. Extensive testing against one- and two-dimensional standard numerical problems allows us to conclude that our solver is very robust. When compared with a family of simpler solvers that avoid the knowledge of the full characteristic structure of the equations in the computation of the numerical fluxes, our solver turns out to be less diffusive than HLL and HLLC, and comparable in accuracy to the HLLD solver. The amount of operations needed by the FWD solver makes it less efficient computationally than those of the HLL family in one-dimensional problems. However, its relative efficiency increases in multidimensional simulations.

  1. Comparing direct and iterative equation solvers in a large structural analysis software system

    Science.gov (United States)

    Poole, E. L.

    1991-01-01

    Two direct Choleski equation solvers and two iterative preconditioned conjugate gradient (PCG) equation solvers used in a large structural analysis software system are described. The two direct solvers are implementations of the Choleski method for variable-band matrix storage and sparse matrix storage. The two iterative PCG solvers include the Jacobi conjugate gradient method and an incomplete Choleski conjugate gradient method. The performance of the direct and iterative solvers is compared by solving several representative structural analysis problems. Some key factors affecting the performance of the iterative solvers relative to the direct solvers are identified.

  2. Angular momentum partitioning and the subshell multipole moments in impulsively excited argon ions

    International Nuclear Information System (INIS)

    Al-Khateeb, H.M.; Birdsey, B.G.; Gay, T.J.

    2005-01-01

    We have investigated collisions between transversely polarized electrons and Ar, in which the Ar is simultaneously ionized and excited to the Ar +* [3p 4 ( 1 D)4p] states. The Stokes parameters of the fluorescence emitted in the following transitions was measured: ( 1 D)4s 2 D 5/2 -( 1 D)4p 2 F 7/2 (461.0 nm), ( 1 D)4s 2 D 5/2 -( 1 D)4p 2 F 5/2 (463.7 nm) ( 1 P)3d 2 D 5/2 -( 1 D)4p 2 D 5/2 (448.2 nm), and ( 1 D)4s 2 D 3/2 -( 1 D)4p 2 P 3/2 (423.7 nm). We develop the angular momentum algebra necessary to extract from these data, starting from the overall atomic J multipoles, the partitioning of orbital angular momentum into the 1 D core electric quadrupole and hexadecapole moments, and the outer 4p electric quadrupole moment. The magnetic dipole of the outer electron is also determined. This procedure requires the assumption of good LS coupling for these states, which is justified. We recouple these individual core- and outer-electron moments to calculate the initial electric quadrupoles, hexadecapoles, and hexacontatetrapoles of the initial excited-state manifold. The detailed time structure of the electron-atom collision is considered, as well as the time evolution of the excited ionic state. The Rubin-Bederson hypothesis is thus shown to hold for the initial ionic L and S terms. The consequences of the breakdown of LS coupling are considered. From the circular polarization data, estimates of the relative importance of direct and exchange excitation cross section are made. We discuss experimental issues related to background contributions, Hanle depolarization of the fluorescence signal, and cascade contributions. Nonlinearity of the equations relating the Stokes parameters to the subshell multipole moments complicates the data analysis. Details of the Monte Carlo terrain-search algorithm used to extract multipole data is discussed, and the implications of correlation between the various subshell multipole moments is analyzed. The physical significance of the

  3. A robust multilevel simultaneous eigenvalue solver

    Science.gov (United States)

    Costiner, Sorin; Taasan, Shlomo

    1993-01-01

    Multilevel (ML) algorithms for eigenvalue problems are often faced with several types of difficulties such as: the mixing of approximated eigenvectors by the solution process, the approximation of incomplete clusters of eigenvectors, the poor representation of solution on coarse levels, and the existence of close or equal eigenvalues. Algorithms that do not treat appropriately these difficulties usually fail, or their performance degrades when facing them. These issues motivated the development of a robust adaptive ML algorithm which treats these difficulties, for the calculation of a few eigenvectors and their corresponding eigenvalues. The main techniques used in the new algorithm include: the adaptive completion and separation of the relevant clusters on different levels, the simultaneous treatment of solutions within each cluster, and the robustness tests which monitor the algorithm's efficiency and convergence. The eigenvectors' separation efficiency is based on a new ML projection technique generalizing the Rayleigh Ritz projection, combined with a technique, the backrotations. These separation techniques, when combined with an FMG formulation, in many cases lead to algorithms of O(qN) complexity, for q eigenvectors of size N on the finest level. Previously developed ML algorithms are less focused on the mentioned difficulties. Moreover, algorithms which employ fine level separation techniques are of O(q(sub 2)N) complexity and usually do not overcome all these difficulties. Computational examples are presented where Schrodinger type eigenvalue problems in 2-D and 3-D, having equal and closely clustered eigenvalues, are solved with the efficiency of the Poisson multigrid solver. A second order approximation is obtained in O(qN) work, where the total computational work is equivalent to only a few fine level relaxations per eigenvector.

  4. Angular correlation experiments for the study of giant multipole resonances and currents of the second kind in atomic nuclei

    International Nuclear Information System (INIS)

    1986-03-01

    The project dealt with angular correlation experiments for the study of giant multipole resonances and currents of the second kind in atomic nuclei. Both partial projects were worked in the period of the report. (orig.) [de

  5. The electromagnetic multipole moments of the charged open-flavor {Z}_{\\bar{c}q} states

    Science.gov (United States)

    Azizi, K.; Özdem, U.

    2018-05-01

    The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are investigated by assuming a diquark–antidiquark picture for their internal structure and quantum numbers {J}{PC}={1}+- for their spin-parity. In particular, their magnetic and quadrupole moments are extracted in the framework of light-cone QCD sum rule by the help of the photon distribution amplitudes. The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are important dynamical observables, which encode valuable information on their underlying structure. The results obtained for the magnetic moments of different structures are considerably large and can be measured in future experiments. We obtain very small values for the quadrupole moments of {Z}\\bar{cq} states indicating a nonspherical charge distribution.

  6. RPYFMM: Parallel adaptive fast multipole method for Rotne-Prager-Yamakawa tensor in biomolecular hydrodynamics simulations

    Science.gov (United States)

    Guan, W.; Cheng, X.; Huang, J.; Huber, G.; Li, W.; McCammon, J. A.; Zhang, B.

    2018-06-01

    RPYFMM is a software package for the efficient evaluation of the potential field governed by the Rotne-Prager-Yamakawa (RPY) tensor interactions in biomolecular hydrodynamics simulations. In our algorithm, the RPY tensor is decomposed as a linear combination of four Laplace interactions, each of which is evaluated using the adaptive fast multipole method (FMM) (Greengard and Rokhlin, 1997) where the exponential expansions are applied to diagonalize the multipole-to-local translation operators. RPYFMM offers a unified execution on both shared and distributed memory computers by leveraging the DASHMM library (DeBuhr et al., 2016, 2018). Preliminary numerical results show that the interactions for a molecular system of 15 million particles (beads) can be computed within one second on a Cray XC30 cluster using 12,288 cores, while achieving approximately 54% strong-scaling efficiency.

  7. An implementation of multiple multipole method in the analyse of elliptical objects to enhance backscattering light

    Science.gov (United States)

    Jalali, T.

    2015-07-01

    In this paper, we present dielectric elliptical shapes modelling with respect to a highly confined power distribution in the resulting nanojet, which has been parameterized according to the beam waist and its beam divergence. The method is based on spherical bessel function as a basis function, which is adapted to standard multiple multipole method. This method can handle elliptically shaped particles due to the change of size and refractive indices, which have been studied under plane wave illumination in two and three dimensional multiple multipole method. Because of its fast and good convergence, the results obtained from simulation are highly accurate and reliable. The simulation time is less than minute for two and three dimension. Therefore, the proposed method is found to be computationally efficient, fast and accurate.

  8. Design Concept of Superconducting Multipole Wiggler with Variably Polarized X-Ray

    International Nuclear Information System (INIS)

    Hwang, C.S.; Chang, C.H.; Li, W.P.; Lin, F.Y.

    2004-01-01

    In response to the growing demand for X-ray research, and to satisfy future needs for generating circularly polarized synchrotron radiation in the X-ray region, a 3.5 T superconducting multipole with a periodic length of 6 cm was designed to produce horizontal linearly polarized, and circularly polarized light on a 1.5 GeV electron storage ring. Differently arranged excitation current loop for the same coil design switched between the operation of symmetric and asymmetric modes to creat the linearly and circularly polarized light, respectively. This study elucidates the design concepts of the superconducting multipole wiggler with symmetric and asymmetric operation modes. The design of the magnetic circuit and the field calculation are also discussed. Meanwhile, the spectra characteristics of the symmetric and asymmetric modes are calculated and presented in this article

  9. Multipole giant resonances of 12C nucleus electro excitation in intermediate coupling model

    International Nuclear Information System (INIS)

    Goncharova, N.G.; Zhivopistsev, F.A.

    1977-01-01

    Multipole giant resonances in 12 C electroexcitation are considered using the shell model with coupling. Cross sections are calculated for the states of 1 - , 2 - , 3 - , 4 - , at T=1. The distributions of the transverse form factor at transferred momenta equal to q approximately 0.75, 1.04, 1.22 and 1.56 Fm -1 and the longitudinal form factor for q = 0.75, 1.04, 1.56 Fm -1 are presented. For the excitation energies in the range from 18 to 28 MeV positive-parity states have a small contribution in the cross section. The distribution of the total form factor in the excitation energies is given. It is concluded that the multipole giant resonances of anomalous parity levels calculated within the interatomic-coupling shell model show a satisfactorily close agreement with the behavior of experimental form factors in the excitation energy range from 18 to 28 MeV

  10. Multipole surface solitons supported by the interface between linear media and nonlocal nonlinear media

    International Nuclear Information System (INIS)

    Shi, Zhiwei; Li, Huagang; Guo, Qi

    2012-01-01

    We address multipole surface solitons occurring at the interface between a linear medium and a nonlocal nonlinear medium. We show the impact of nonlocality, the propagation constant, and the linear index difference of two media on the properties of the surface solitons. We find that there exist a threshold value of the degree of the nonlocality at the same linear index difference of two media, only when the degree of the nonlocality goes beyond the value, the multipole surface solitons can be stable. -- Highlights: ► We show the impact of nonlocality and the linear index difference of two media on the properties of the surface solitons. ► For the surface solitons, only when the degree of the nonlocality goes beyond a threshold value, they can be stable. ► The number of poles and the index difference of two media can all influence the threshold value.

  11. Multipole analysis in the radiation field for linearized f (R ) gravity with irreducible Cartesian tensors

    Science.gov (United States)

    Wu, Bofeng; Huang, Chao-Guang

    2018-04-01

    The 1 /r expansion in the distance to the source is applied to the linearized f (R ) gravity, and its multipole expansion in the radiation field with irreducible Cartesian tensors is presented. Then, the energy, momentum, and angular momentum in the gravitational waves are provided for linearized f (R ) gravity. All of these results have two parts, which are associated with the tensor part and the scalar part in the multipole expansion of linearized f (R ) gravity, respectively. The former is the same as that in General Relativity, and the latter, as the correction to the result in General Relativity, is caused by the massive scalar degree of freedom and plays an important role in distinguishing General Relativity and f (R ) gravity.

  12. From geodesics of the multipole solutions to the perturbed Kepler problem

    International Nuclear Information System (INIS)

    Hernandez-Pastora, J. L.; Ospino, J.

    2010-01-01

    A static and axisymmetric solution of the Einstein vacuum equations with a finite number of relativistic multipole moments (RMM) is written in multipole symmetry adapted (MSA) coordinates up to certain order of approximation, and the structure of its metric components is explicitly shown. From the equation of equatorial geodesics, we obtain the Binet equation for the orbits and it allows us to determine the gravitational potential that leads to the equivalent classical orbital equations of the perturbed Kepler problem. The relativistic corrections to Keplerian motion are provided by the different contributions of the RMM of the source starting from the monopole (Schwarzschild correction). In particular, the perihelion precession of the orbit is calculated in terms of the quadrupole and 2 4 -pole moments. Since the MSA coordinates generalize the Schwarzschild coordinates, the result obtained allows measurement of the relevance of the quadrupole moment in the first order correction to the perihelion frequency-shift.

  13. Method of reducing multipole content in a conductor assembly during manufacture

    Science.gov (United States)

    Meinke, Rainer

    2013-08-20

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  14. Refined isogeometric analysis for a preconditioned conjugate gradient solver

    KAUST Repository

    Garcia, Daniel

    2018-02-12

    Starting from a highly continuous Isogeometric Analysis (IGA) discretization, refined Isogeometric Analysis (rIGA) introduces C0 hyperplanes that act as separators for the direct LU factorization solver. As a result, the total computational cost required to solve the corresponding system of equations using a direct LU factorization solver dramatically reduces (up to a factor of 55) Garcia et al. (2017). At the same time, rIGA enriches the IGA spaces, thus improving the best approximation error. In this work, we extend the complexity analysis of rIGA to the case of iterative solvers. We build an iterative solver as follows: we first construct the Schur complements using a direct solver over small subdomains (macro-elements). We then assemble those Schur complements into a global skeleton system. Subsequently, we solve this system iteratively using Conjugate Gradients (CG) with an incomplete LU (ILU) preconditioner. For a 2D Poisson model problem with a structured mesh and a uniform polynomial degree of approximation, rIGA achieves moderate savings with respect to IGA in terms of the number of Floating Point Operations (FLOPs) and computational time (in seconds) required to solve the resulting system of linear equations. For instance, for a mesh with four million elements and polynomial degree p=3, the iterative solver is approximately 2.6 times faster (in time) when applied to the rIGA system than to the IGA one. These savings occur because the skeleton rIGA system contains fewer non-zero entries than the IGA one. The opposite situation occurs for 3D problems, and as a result, 3D rIGA discretizations provide no gains with respect to their IGA counterparts when considering iterative solvers.

  15. Multipole electron-density modelling of synchrotron powder diffraction data: the case of diamond

    DEFF Research Database (Denmark)

    Svendsen, H.; Overgaard, J.; Busselez, R.

    2010-01-01

    between experiment and theory, and the study therefore demonstrates that synchrotron powder diffraction can indeed provide accurate structure-factor values based on data measured in minutes with limited sample preparation. Thus, potential systematic errors such as extinction and twinning commonly......Accurate structure factors are extracted from synchrotron powder diffraction data measured on crystalline diamond based on a novel multipole model division of overlapping reflection intensities. The approach limits the spherical-atom bias in structure factors extracted from overlapping powder data...

  16. The multilevel fast multipole algorithm (MLFMA) for solving large-scale computational electromagnetics problems

    CERN Document Server

    Ergul, Ozgur

    2014-01-01

    The Multilevel Fast Multipole Algorithm (MLFMA) for Solving Large-Scale Computational Electromagnetic Problems provides a detailed and instructional overview of implementing MLFMA. The book: Presents a comprehensive treatment of the MLFMA algorithm, including basic linear algebra concepts, recent developments on the parallel computation, and a number of application examplesCovers solutions of electromagnetic problems involving dielectric objects and perfectly-conducting objectsDiscusses applications including scattering from airborne targets, scattering from red

  17. Correction of dynamic multipoles for APPLE-II undulator with flat wires

    International Nuclear Information System (INIS)

    Kikuchi, Y.; Hosaka, M.; Takashima, Y.; Yamamoto, N.; Adachi, M.; Zen, H.; Katoh, M.

    2010-01-01

    APPLE-II undulator can produce quasi-monochromatic light of different polarization though it is a relatively simple magnetic circuit. Therefore, it has been installed in many synchrotron radiation facilities and will be installed in Central Japan Synchrotron Radiation Research Facility under construction in Aichi prefecture. APPLE-II undulator also has been installed in UVSOR facility. When the undulator is operated in vertical polarization mode with narrower gap of 40 mm, the lifetime of electron beam through the storage ring significantly decreases.The reason is considered as dynamic multipole kicks in the undulator, which strongly depends on the undulator gap. Multi-wires, which are installed in the upper surface and the under surface of undulator beam duct, are candidate to compensate the multipole effects, because the multi-wires can generate arbitrary magnetic fields. This paper reports the result of numerical investigation on multipoles in the undulator by a three-dimensional magnetostatics computer code RADIA, the orbital calculation based on the numerical analysis and the preliminary experiment with flat wires. (author)

  18. New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

    Science.gov (United States)

    Sagui, Celeste

    2006-03-01

    An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

  19. Multipole moments of water molecules in clusters and ice Ih from first principles calculations

    International Nuclear Information System (INIS)

    Batista, E.R.; Xantheas, S.S.; Jonsson, H.

    1999-01-01

    We have calculated molecular multipole moments for water molecules in clusters and in ice Ih by partitioning the charge density obtained from first principles calculations. Various schemes for dividing the electronic charge density among the water molecules were used. They include Bader close-quote s zero flux surfaces and Voronoi partitioning schemes. A comparison was also made with an induction model including dipole, dipole-quadrupole, quadrupole-quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments. We have found that the different density partitioning schemes lead to widely different values for the molecular multipoles, illustrating how poorly defined molecular multipoles are in clusters and condensed environments. For instance, the magnitude of the molecular dipole moment in ice Ih ranges between 2.3 D and 3.1 D depending on the partitioning scheme used. Within each scheme, though, the value for the molecular dipole moment in ice is larger than in the hexamer. The magnitude of the molecular dipole moment in the clusters shows a monotonic increase from the gas phase value to the one in ice Ih, with the molecular dipole moment in the water ring hexamer being smaller than the one in ice Ih for all the partitioning schemes used. copyright 1999 American Institute of Physics

  20. From Mie to Fresnel through effective medium approximation with multipole contributions

    International Nuclear Information System (INIS)

    Malasi, Abhinav; Kalyanaraman, Ramki; Garcia, Hernando

    2014-01-01

    The Mie theory gives the exact solution to scattering from spherical particles while the Fresnel theory provides the solution to optical behavior of multilayer thin film structures. Often, the bridge between the two theories to explain the behavior of materials such as nanoparticles in a host dielectric matrix, is done by effective medium approximation (EMA) models which exclusively rely on the dipolar response of the scattering objects. Here, we present a way to capture multipole effects using EMA. The effective complex dielectric function of the composite is derived using the Clausius–Mossotti relation and the multipole coefficients of the approximate Mie theory. The optical density (OD) of the dielectric slab is then calculated using the Fresnel approach. We have applied the resulting equation to predict the particle size dependent dipole and quadrupole behavior for spherical Ag nanoparticles embedded in glass matrix. This dielectric function contains the relevant properties of EMA and at the same time predicts the multipole contributions present in the single particle Mie model. (papers)

  1. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    International Nuclear Information System (INIS)

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%

  2. Parallel linear solvers for simulations of reactor thermal hydraulics

    International Nuclear Information System (INIS)

    Yan, Y.; Antal, S.P.; Edge, B.; Keyes, D.E.; Shaver, D.; Bolotnov, I.A.; Podowski, M.Z.

    2011-01-01

    The state-of-the-art multiphase fluid dynamics code, NPHASE-CMFD, performs multiphase flow simulations in complex domains using implicit nonlinear treatment of the governing equations and in parallel, which is a very challenging environment for the linear solver. The present work illustrates how the Portable, Extensible Toolkit for Scientific Computation (PETSc) and scalable Algebraic Multigrid (AMG) preconditioner from Hypre can be utilized to construct robust and scalable linear solvers for the Newton correction equation obtained from the discretized system of governing conservation equations in NPHASE-CMFD. The overall long-tem objective of this work is to extend the NPHASE-CMFD code into a fully-scalable solver of multiphase flow and heat transfer problems, applicable to both steady-state and stiff time-dependent phenomena in complete fuel assemblies of nuclear reactors and, eventually, the entire reactor core (such as the Virtual Reactor concept envisioned by CASL). This campaign appropriately begins with the linear algebraic equation solver, which is traditionally a bottleneck to scalability in PDE-based codes. The computational complexity of the solver is usually superlinear in problem size, whereas the rest of the code, the “physics” portion, usually has its complexity linear in the problem size. (author)

  3. BCYCLIC: A parallel block tridiagonal matrix cyclic solver

    Science.gov (United States)

    Hirshman, S. P.; Perumalla, K. S.; Lynch, V. E.; Sanchez, R.

    2010-09-01

    A block tridiagonal matrix is factored with minimal fill-in using a cyclic reduction algorithm that is easily parallelized. Storage of the factored blocks allows the application of the inverse to multiple right-hand sides which may not be known at factorization time. Scalability with the number of block rows is achieved with cyclic reduction, while scalability with the block size is achieved using multithreaded routines (OpenMP, GotoBLAS) for block matrix manipulation. This dual scalability is a noteworthy feature of this new solver, as well as its ability to efficiently handle arbitrary (non-powers-of-2) block row and processor numbers. Comparison with a state-of-the art parallel sparse solver is presented. It is expected that this new solver will allow many physical applications to optimally use the parallel resources on current supercomputers. Example usage of the solver in magneto-hydrodynamic (MHD), three-dimensional equilibrium solvers for high-temperature fusion plasmas is cited.

  4. MINOS: A simplified Pn solver for core calculation

    International Nuclear Information System (INIS)

    Baudron, A.M.; Lautard, J.J.

    2007-01-01

    This paper describes a new generation of the neutronic core solver MINOS resulting from developments done in the DESCARTES project. For performance reasons, the numerical method of the existing MINOS solver in the SAPHYR system has been reused in the new system. It is based on the mixed-dual finite element approximation of the simplified transport equation. We have extended the previous method to the treatment of unstructured geometries composed by quadrilaterals, allowing us to treat geometries where fuel pins are exactly represented. For Cartesian geometries, the solver takes into account assembly discontinuity coefficients in the simplified P n context. The solver has been rewritten in C + + programming language using an object-oriented design. Its general architecture was reconsidered in order to improve its capability of evolution and its maintainability. Moreover, the performance of the previous version has been improved mainly regarding the matrix construction time; this result improves significantly the performance of the solver in the context of industrial application requiring thermal-hydraulic feedback and depletion calculations. (authors)

  5. Advanced Algebraic Multigrid Solvers for Subsurface Flow Simulation

    KAUST Repository

    Chen, Meng-Huo

    2015-09-13

    In this research we are particularly interested in extending the robustness of multigrid solvers to encounter complex systems related to subsurface reservoir applications for flow problems in porous media. In many cases, the step for solving the pressure filed in subsurface flow simulation becomes a bottleneck for the performance of the simulator. For solving large sparse linear system arising from MPFA discretization, we choose multigrid methods as the linear solver. The possible difficulties and issues will be addressed and the corresponding remedies will be studied. As the multigrid methods are used as the linear solver, the simulator can be parallelized (although not trivial) and the high-resolution simulation become feasible, the ultimately goal which we desire to achieve.

  6. Integrating Problem Solvers from Analogous Markets in New Product Ideation

    DEFF Research Database (Denmark)

    Franke, Nikolaus; Poetz, Marion; Schreier, Martin

    2014-01-01

    Who provides better inputs to new product ideation tasks, problem solvers with expertise in the area for which new products are to be developed or problem solvers from “analogous” markets that are distant but share an analogous problem or need? Conventional wisdom appears to suggest that target...... market expertise is indispensable, which is why most managers searching for new ideas tend to stay within their own market context even when they do search outside their firms' boundaries. However, in a unique symmetric experiment that isolates the effect of market origin, we find evidence...... for the opposite: Although solutions provided by problem solvers from analogous markets show lower potential for immediate use, they demonstrate substantially higher levels of novelty. Also, compared to established novelty drivers, this effect appears highly relevant from a managerial perspective: we find...

  7. An efficient spectral crystal plasticity solver for GPU architectures

    Science.gov (United States)

    Malahe, Michael

    2018-03-01

    We present a spectral crystal plasticity (CP) solver for graphics processing unit (GPU) architectures that achieves a tenfold increase in efficiency over prior GPU solvers. The approach makes use of a database containing a spectral decomposition of CP simulations performed using a conventional iterative solver over a parameter space of crystal orientations and applied velocity gradients. The key improvements in efficiency come from reducing global memory transactions, exposing more instruction-level parallelism, reducing integer instructions and performing fast range reductions on trigonometric arguments. The scheme also makes more efficient use of memory than prior work, allowing for larger problems to be solved on a single GPU. We illustrate these improvements with a simulation of 390 million crystal grains on a consumer-grade GPU, which executes at a rate of 2.72 s per strain step.

  8. On Cafesat: A Modern SAT Solver for Scala

    OpenAIRE

    Blanc, Régis William

    2013-01-01

    We present CafeSat, a SAT solver written in the Scala programming language. CafeSat is a modern solver based on DPLL and featuring many state-of-the-art techniques and heuristics. It uses two-watched literals for Boolean constraint propagation, conflict-driven learning along with clause deletion, a restarting strategy, and the VSIDS heuristics for choosing the branching literal. CafeSat is both sound and complete. In order to achieve reasonnable performances, low level and hand-tuned data ...

  9. MINARET: Towards a time-dependent neutron transport parallel solver

    International Nuclear Information System (INIS)

    Baudron, A.M.; Lautard, J.J.; Maday, Y.; Mula, O.

    2013-01-01

    We present the newly developed time-dependent 3D multigroup discrete ordinates neutron transport solver that has recently been implemented in the MINARET code. The solver is the support for a study about computing acceleration techniques that involve parallel architectures. In this work, we will focus on the parallelization of two of the variables involved in our equation: the angular directions and the time. This last variable has been parallelized by a (time) domain decomposition method called the para-real in time algorithm. (authors)

  10. LAPACKrc: Fast linear algebra kernels/solvers for FPGA accelerators

    International Nuclear Information System (INIS)

    Gonzalez, Juan; Nunez, Rafael C

    2009-01-01

    We present LAPACKrc, a family of FPGA-based linear algebra solvers able to achieve more than 100x speedup per commodity processor on certain problems. LAPACKrc subsumes some of the LAPACK and ScaLAPACK functionalities, and it also incorporates sparse direct and iterative matrix solvers. Current LAPACKrc prototypes demonstrate between 40x-150x speedup compared against top-of-the-line hardware/software systems. A technology roadmap is in place to validate current performance of LAPACKrc in HPC applications, and to increase the computational throughput by factors of hundreds within the next few years.

  11. Fast Laplace solver approach to pore-scale permeability

    Science.gov (United States)

    Arns, C. H.; Adler, P. M.

    2018-02-01

    We introduce a powerful and easily implemented method to calculate the permeability of porous media at the pore scale using an approximation based on the Poiseulle equation to calculate permeability to fluid flow with a Laplace solver. The method consists of calculating the Euclidean distance map of the fluid phase to assign local conductivities and lends itself naturally to the treatment of multiscale problems. We compare with analytical solutions as well as experimental measurements and lattice Boltzmann calculations of permeability for Fontainebleau sandstone. The solver is significantly more stable than the lattice Boltzmann approach, uses less memory, and is significantly faster. Permeabilities are in excellent agreement over a wide range of porosities.

  12. Wide aperture multipole magnets of the kinematic separator COMBAS. Correcting pair of multipole magnets M3M4 (M5M6) with compensation for higher order aberrations

    International Nuclear Information System (INIS)

    Artyukh, A.G.; Gridnev, G.F.; Teterev, Yu.G.

    1999-01-01

    The high-resolving large aperture separator COMBAS has been created and commissioned. The magneto-optical structure of the separator is based on the strong focusing principle. The separator consists of eight wide aperture multipole magnets M1-M8. The magnets M1, M2, M7, M8 forming the 1 st order optics together with some higher order optical corrections and M3-M6 being dedicated to higher order corrections of the chromatic and spherical aberrations at the intermediate and exit foci of the separator. The multipole correctors M3-M6 contain the dipolar, sextupole and octupole components in their magnetic field distributions. It was the use of the rectangular dipoles M3-M6 as carriers of sextupole and octupole field components that let achieve high values of the separator angular and momentum acceptances. Measurements of the magnetic field distributions in the median planes of the pairs of magnets M3M6 (M4M5) have been performed. These measurements allowed one to analyze the magnets manufacturing quality. Based on the analysis, shimming of pole pieces of the pair of magnets M3M6 have been done. Pole surface correcting coils for the magnets M4M5 have been foreseen to compensate for small deviations (within a few percents) of the 2 nd and 3 rd order field components from the design values, which are probable due to manufacturing errors in all the magnets M1-M8. The measured magnetic field distributions are supposed to be used for particle trajectory simulations throughout the entire separator

  13. A General Symbolic PDE Solver Generator: Explicit Schemes

    Directory of Open Access Journals (Sweden)

    K. Sheshadri

    2003-01-01

    Full Text Available A symbolic solver generator to deal with a system of partial differential equations (PDEs in functions of an arbitrary number of variables is presented; it can also handle arbitrary domains (geometries of the independent variables. Given a system of PDEs, the solver generates a set of explicit finite-difference methods to any specified order, and a Fourier stability criterion for each method. For a method that is stable, an iteration function is generated symbolically using the PDE and its initial and boundary conditions. This iteration function is dynamically generated for every PDE problem, and its evaluation provides a solution to the PDE problem. A C++/Fortran 90 code for the iteration function is generated using the MathCode system, which results in a performance gain of the order of a thousand over Mathematica, the language that has been used to code the solver generator. Examples of stability criteria are presented that agree with known criteria; examples that demonstrate the generality of the solver and the speed enhancement of the generated C++ and Fortran 90 codes are also presented.

  14. Numerical solver for compressible two-fluid flow

    NARCIS (Netherlands)

    J. Naber (Jorick)

    2005-01-01

    textabstractThis report treats the development of a numerical solver for the simulation of flows of two non-mixing fluids described by the two-dimensional Euler equations. A level-set equation in conservative form describes the interface. After each time step the deformed level-set function is

  15. Parallel time domain solvers for electrically large transient scattering problems

    KAUST Repository

    Liu, Yang

    2014-09-26

    Marching on in time (MOT)-based integral equation solvers represent an increasingly appealing avenue for analyzing transient electromagnetic interactions with large and complex structures. MOT integral equation solvers for analyzing electromagnetic scattering from perfect electrically conducting objects are obtained by enforcing electric field boundary conditions and implicitly time advance electric surface current densities by iteratively solving sparse systems of equations at all time steps. Contrary to finite difference and element competitors, these solvers apply to nonlinear and multi-scale structures comprising geometrically intricate and deep sub-wavelength features residing atop electrically large platforms. Moreover, they are high-order accurate, stable in the low- and high-frequency limits, and applicable to conducting and penetrable structures represented by highly irregular meshes. This presentation reviews some recent advances in the parallel implementations of time domain integral equation solvers, specifically those that leverage multilevel plane-wave time-domain algorithm (PWTD) on modern manycore computer architectures including graphics processing units (GPUs) and distributed memory supercomputers. The GPU-based implementation achieves at least one order of magnitude speedups compared to serial implementations while the distributed parallel implementation are highly scalable to thousands of compute-nodes. A distributed parallel PWTD kernel has been adopted to solve time domain surface/volume integral equations (TDSIE/TDVIE) for analyzing transient scattering from large and complex-shaped perfectly electrically conducting (PEC)/dielectric objects involving ten million/tens of millions of spatial unknowns.

  16. Using a satisfiability solver to identify deterministic finite state automata

    NARCIS (Netherlands)

    Heule, M.J.H.; Verwer, S.

    2009-01-01

    We present an exact algorithm for identification of deterministic finite automata (DFA) which is based on satisfiability (SAT) solvers. Despite the size of the low level SAT representation, our approach seems to be competitive with alternative techniques. Our contributions are threefold: First, we

  17. Implementation and testing of a multivariate inverse radiation transport solver

    International Nuclear Information System (INIS)

    Mattingly, John; Mitchell, Dean J.

    2012-01-01

    Detection, identification, and characterization of special nuclear materials (SNM) all face the same basic challenge: to varying degrees, each must infer the presence, composition, and configuration of the SNM by analyzing a set of measured radiation signatures. Solutions to this problem implement inverse radiation transport methods. Given a set of measured radiation signatures, inverse radiation transport estimates properties of the source terms and transport media that are consistent with those signatures. This paper describes one implementation of a multivariate inverse radiation transport solver. The solver simultaneously analyzes gamma spectrometry and neutron multiplicity measurements to fit a one-dimensional radiation transport model with variable layer thicknesses using nonlinear regression. The solver's essential components are described, and its performance is illustrated by application to benchmark experiments conducted with plutonium metal. - Highlights: ► Inverse problems, specifically applied to identifying and characterizing radiation sources . ► Radiation transport. ► Analysis of gamma spectroscopy and neutron multiplicity counting measurements. ► Experimental testing of the inverse solver against measurements of plutonium.

  18. A High Performance QDWH-SVD Solver using Hardware Accelerators

    KAUST Repository

    Sukkari, Dalal E.; Ltaief, Hatem; Keyes, David E.

    2015-01-01

    few digits of accuracy, compared to the full double precision floating point arithmetic. We further leverage the single GPU QDWH-SVD implementation by introducing the first multi-GPU SVD solver to study the scalability of the QDWH-SVD framework.

  19. Hypersonic simulations using open-source CFD and DSMC solvers

    Science.gov (United States)

    Casseau, V.; Scanlon, T. J.; John, B.; Emerson, D. R.; Brown, R. E.

    2016-11-01

    Hypersonic hybrid hydrodynamic-molecular gas flow solvers are required to satisfy the two essential requirements of any high-speed reacting code, these being physical accuracy and computational efficiency. The James Weir Fluids Laboratory at the University of Strathclyde is currently developing an open-source hybrid code which will eventually reconcile the direct simulation Monte-Carlo method, making use of the OpenFOAM application called dsmcFoam, and the newly coded open-source two-temperature computational fluid dynamics solver named hy2Foam. In conjunction with employing the CVDV chemistry-vibration model in hy2Foam, novel use is made of the QK rates in a CFD solver. In this paper, further testing is performed, in particular with the CFD solver, to ensure its efficacy before considering more advanced test cases. The hy2Foam and dsmcFoam codes have shown to compare reasonably well, thus providing a useful basis for other codes to compare against.

  20. Implementing parallel elliptic solver on a Beowulf cluster

    Directory of Open Access Journals (Sweden)

    Marcin Paprzycki

    1999-12-01

    Full Text Available In a recent paper cite{zara} a parallel direct solver for the linear systems arising from elliptic partial differential equations has been proposed. The aim of this note is to present the initial evaluation of the performance characteristics of this algorithm on Beowulf-type cluster. In this context the performance of PVM and MPI based implementations is compared.

  1. Implementation of Generalized Adjoint Equation Solver for DeCART

    International Nuclear Information System (INIS)

    Han, Tae Young; Cho, Jin Young; Lee, Hyun Chul; Noh, Jae Man

    2013-01-01

    In this paper, the generalized adjoint solver based on the generalized perturbation theory is implemented on DeCART and the verification calculations were carried out. As the results, the adjoint flux for the general response coincides with the reference solution and it is expected that the solver could produce the parameters for the sensitivity and uncertainty analysis. Recently, MUSAD (Modules of Uncertainty and Sensitivity Analysis for DeCART) was developed for the uncertainty analysis of PMR200 core and the fundamental adjoint solver was implemented into DeCART. However, the application of the code was limited to the uncertainty to the multiplication factor, k eff , because it was based on the classical perturbation theory. For the uncertainty analysis to the general response as like the power density, it is necessary to develop the analysis module based on the generalized perturbation theory and it needs the generalized adjoint solutions from DeCART. In this paper, the generalized adjoint solver is implemented on DeCART and the calculation results are compared with the results by TSUNAMI of SCALE 6.1

  2. SolveDB: Integrating Optimization Problem Solvers Into SQL Databases

    DEFF Research Database (Denmark)

    Siksnys, Laurynas; Pedersen, Torben Bach

    2016-01-01

    for optimization problems, (2) an extensible infrastructure for integrating different solvers, and (3) query optimization techniques to achieve the best execution performance and/or result quality. Extensive experiments with the PostgreSQL-based implementation show that SolveDB is a versatile tool offering much...

  3. A Parallel Algebraic Multigrid Solver on Graphics Processing Units

    KAUST Repository

    Haase, Gundolf; Liebmann, Manfred; Douglas, Craig C.; Plank, Gernot

    2010-01-01

    -vector multiplication scheme underlying the PCG-AMG algorithm is presented for the many-core GPU architecture. A performance comparison of the parallel solver shows that a singe Nvidia Tesla C1060 GPU board delivers the performance of a sixteen node Infiniband cluster

  4. Analysis of transient plasmonic interactions using an MOT-PMCHWT integral equation solver

    KAUST Repository

    Uysal, Ismail Enes; Ulku, Huseyin Arda; Bagci, Hakan

    2014-01-01

    that discretize only on the interfaces. Additionally, IE solvers implicitly enforce the radiation condition and consequently do not need (approximate) absorbing boundary conditions. Despite these advantages, IE solvers, especially in time domain, have not been

  5. Parallel Solver for H(div) Problems Using Hybridization and AMG

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Chak S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vassilevski, Panayot S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-01-15

    In this paper, a scalable parallel solver is proposed for H(div) problems discretized by arbitrary order finite elements on general unstructured meshes. The solver is based on hybridization and algebraic multigrid (AMG). Unlike some previously studied H(div) solvers, the hybridization solver does not require discrete curl and gradient operators as additional input from the user. Instead, only some element information is needed in the construction of the solver. The hybridization results in a H1-equivalent symmetric positive definite system, which is then rescaled and solved by AMG solvers designed for H1 problems. Weak and strong scaling of the method are examined through several numerical tests. Our numerical results show that the proposed solver provides a promising alternative to ADS, a state-of-the-art solver [12], for H(div) problems. In fact, it outperforms ADS for higher order elements.

  6. Point charges optimally placed to represent the multipole expansion of charge distributions.

    Directory of Open Access Journals (Sweden)

    Ramu Anandakrishnan

    Full Text Available We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance 2x the extent of the charge distribution--the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom, is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å is half that of the point multipole expansion up to the octupole

  7. A High Performance QDWH-SVD Solver using Hardware Accelerators

    KAUST Repository

    Sukkari, Dalal E.

    2015-04-08

    This paper describes a new high performance implementation of the QR-based Dynamically Weighted Halley Singular Value Decomposition (QDWH-SVD) solver on multicore architecture enhanced with multiple GPUs. The standard QDWH-SVD algorithm was introduced by Nakatsukasa and Higham (SIAM SISC, 2013) and combines three successive computational stages: (1) the polar decomposition calculation of the original matrix using the QDWH algorithm, (2) the symmetric eigendecomposition of the resulting polar factor to obtain the singular values and the right singular vectors and (3) the matrix-matrix multiplication to get the associated left singular vectors. A comprehensive test suite highlights the numerical robustness of the QDWH-SVD solver. Although it performs up to two times more flops when computing all singular vectors compared to the standard SVD solver algorithm, our new high performance implementation on single GPU results in up to 3.8x improvements for asymptotic matrix sizes, compared to the equivalent routines from existing state-of-the-art open-source and commercial libraries. However, when only singular values are needed, QDWH-SVD is penalized by performing up to 14 times more flops. The singular value only implementation of QDWH-SVD on single GPU can still run up to 18% faster than the best existing equivalent routines. Integrating mixed precision techniques in the solver can additionally provide up to 40% improvement at the price of losing few digits of accuracy, compared to the full double precision floating point arithmetic. We further leverage the single GPU QDWH-SVD implementation by introducing the first multi-GPU SVD solver to study the scalability of the QDWH-SVD framework.

  8. Multiscale Universal Interface: A concurrent framework for coupling heterogeneous solvers

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Yu-Hang, E-mail: yuhang_tang@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Kudo, Shuhei, E-mail: shuhei-kudo@outlook.jp [Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe, 657-8501 (Japan); Bian, Xin, E-mail: xin_bian@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Li, Zhen, E-mail: zhen_li@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Karniadakis, George Em, E-mail: george_karniadakis@brown.edu [Division of Applied Mathematics, Brown University, Providence, RI (United States); Collaboratory on Mathematics for Mesoscopic Modeling of Materials, Pacific Northwest National Laboratory, Richland, WA 99354 (United States)

    2015-09-15

    Graphical abstract: - Abstract: Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochastic Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. In the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM)

  9. Decision Engines for Software Analysis Using Satisfiability Modulo Theories Solvers

    Science.gov (United States)

    Bjorner, Nikolaj

    2010-01-01

    The area of software analysis, testing and verification is now undergoing a revolution thanks to the use of automated and scalable support for logical methods. A well-recognized premise is that at the core of software analysis engines is invariably a component using logical formulas for describing states and transformations between system states. The process of using this information for discovering and checking program properties (including such important properties as safety and security) amounts to automatic theorem proving. In particular, theorem provers that directly support common software constructs offer a compelling basis. Such provers are commonly called satisfiability modulo theories (SMT) solvers. Z3 is a state-of-the-art SMT solver. It is developed at Microsoft Research. It can be used to check the satisfiability of logical formulas over one or more theories such as arithmetic, bit-vectors, lists, records and arrays. The talk describes some of the technology behind modern SMT solvers, including the solver Z3. Z3 is currently mainly targeted at solving problems that arise in software analysis and verification. It has been applied to various contexts, such as systems for dynamic symbolic simulation (Pex, SAGE, Vigilante), for program verification and extended static checking (Spec#/Boggie, VCC, HAVOC), for software model checking (Yogi, SLAM), model-based design (FORMULA), security protocol code (F7), program run-time analysis and invariant generation (VS3). We will describe how it integrates support for a variety of theories that arise naturally in the context of the applications. There are several new promising avenues and the talk will touch on some of these and the challenges related to SMT solvers. Proceedings

  10. Migration of vectorized iterative solvers to distributed memory architectures

    Energy Technology Data Exchange (ETDEWEB)

    Pommerell, C. [AT& T Bell Labs., Murray Hill, NJ (United States); Ruehl, R. [CSCS-ETH, Manno (Switzerland)

    1994-12-31

    Both necessity and opportunity motivate the use of high-performance computers for iterative linear solvers. Necessity results from the size of the problems being solved-smaller problems are often better handled by direct methods. Opportunity arises from the formulation of the iterative methods in terms of simple linear algebra operations, even if this {open_quote}natural{close_quotes} parallelism is not easy to exploit in irregularly structured sparse matrices and with good preconditioners. As a result, high-performance implementations of iterative solvers have attracted a lot of interest in recent years. Most efforts are geared to vectorize or parallelize the dominating operation-structured or unstructured sparse matrix-vector multiplication, or to increase locality and parallelism by reformulating the algorithm-reducing global synchronization in inner products or local data exchange in preconditioners. Target architectures for iterative solvers currently include mostly vector supercomputers and architectures with one or few optimized (e.g., super-scalar and/or super-pipelined RISC) processors and hierarchical memory systems. More recently, parallel computers with physically distributed memory and a better price/performance ratio have been offered by vendors as a very interesting alternative to vector supercomputers. However, programming comfort on such distributed memory parallel processors (DMPPs) still lags behind. Here the authors are concerned with iterative solvers and their changing computing environment. In particular, they are considering migration from traditional vector supercomputers to DMPPs. Application requirements force one to use flexible and portable libraries. They want to extend the portability of iterative solvers rather than reimplementing everything for each new machine, or even for each new architecture.

  11. Multipole expansion of acoustical Bessel beams with arbitrary order and location.

    Science.gov (United States)

    Gong, Zhixiong; Marston, Philip L; Li, Wei; Chai, Yingbin

    2017-06-01

    An exact solution of expansion coefficients for a T-matrix method interacting with acoustic scattering of arbitrary order Bessel beams from an obstacle of arbitrary location is derived analytically. Because of the failure of the addition theorem for spherical harmonics for expansion coefficients of helicoidal Bessel beams, an addition theorem for cylindrical Bessel functions is introduced. Meanwhile, an analytical expression for the integral of products including Bessel and associated Legendre functions is applied to eliminate the integration over the polar angle. Note that this multipole expansion may also benefit other scattering methods and expansions of incident waves, for instance, partial-wave series solutions.

  12. Enhancing monochromatic multipole emission by a subwavelength enclosure of degenerate Mie resonances

    KAUST Repository

    Zhao, Jiajun

    2017-07-06

    Sound emission is inefficient at low frequencies as limited by source size. This letter presents enhancing emission of monochromatic monopole and multipole sources by enclosing the source with a subwavelength circular enclosure filled of an anisotropic material of a low radial sound speed. The anisotropy is associated with an infinite tangential density along the azimuth. Numerical simulations show that emission gain is produced at frequencies surrounding degenerate Mie resonant frequencies of the enclosure, and meanwhile the radiation directivity pattern is well preserved. The degeneracy is theoretically analyzed. A realization of the material is suggested by using a space-coiling structure.

  13. Geometry Effects on Multipole Components and Beam Optics in High-Velocity Multi-Spoke Cavities

    Energy Technology Data Exchange (ETDEWEB)

    Hopper, Christopher S. [ODU, JLAB; Deitrick, Kirsten E. [ODU, JLAB; Delayen, Jean R. [ODU, JLAB

    2013-12-01

    Velocity-of-light, multi-spoke cavities are being proposed to accelerate electrons in a compact light-source. There are strict requirements on the beam quality which require that the linac have only small non-uniformities in the accelerating field. Beam dynamics simulations have uncovered varying levels of focusing and defocusing in the proposed cavities, which is dependent on the geometry of the spoke in the vicinity of the beam path. Here we present results for the influence different spoke geometries have on the multipole components of the accelerating field and how these components, in turn, impact the simulated beam properties.

  14. Stability properties of a toroidal z-pinch in an external magnetic multipole field

    International Nuclear Information System (INIS)

    Eriksson, H.G.

    1987-01-01

    MHD stability of m=1, axisymmetric, external modes of a toroidal z-pinch immersed in an external multipole field (Extrap configuration) is studied. The description includes the effects of a weak toroidicity, a non-circular plasma cross-section and the influence of induced currents in the external conductors. It is found that the non-circularity of the plasma cross-section always has a destabilizing effect but that the m=1 mode can be stabilized by the external feedback if the non-circularity is small. (author)

  15. Convergence of highly parallel stray field calculation using the fast multipole method on irregular meshes

    Science.gov (United States)

    Palmesi, P.; Abert, C.; Bruckner, F.; Suess, D.

    2018-05-01

    Fast stray field calculation is commonly considered of great importance for micromagnetic simulations, since it is the most time consuming part of the simulation. The Fast Multipole Method (FMM) has displayed linear O(N) parallelization behavior on many cores. This article investigates the error of a recent FMM approach approximating sources using linear—instead of constant—finite elements in the singular integral for calculating the stray field and the corresponding potential. After measuring performance in an earlier manuscript, this manuscript investigates the convergence of the relative L2 error for several FMM simulation parameters. Various scenarios either calculating the stray field directly or via potential are discussed.

  16. Multipole lenses with implicit poles and with harmonic distribution of current density in a coil

    International Nuclear Information System (INIS)

    Skachkov, V.S.

    1984-01-01

    General theory of the multipole lense with implicit poles is presented. The thickness of lense coil is finite. Current density distribution in the coil cross section is harmonic in the azimuth direction and arbitrary in the radial one. The calculation of yoke contribution in the lence field is given. Two particular lense variants differing from each other in the method of current density radial distribution are considered and necessary calculated relations for the lense with and without yoke ar presented. A comparative analysis of physical and technological peculiarities of these lenses is performed

  17. Fast multipole acceleration of the MEG/EEG boundary element method

    International Nuclear Information System (INIS)

    Kybic, Jan; Clerc, Maureen; Faugeras, Olivier; Keriven, Renaud; Papadopoulo, Theo

    2005-01-01

    The accurate solution of the forward electrostatic problem is an essential first step before solving the inverse problem of magneto- and electroencephalography (MEG/EEG). The symmetric Galerkin boundary element method is accurate but cannot be used for very large problems because of its computational complexity and memory requirements. We describe a fast multipole-based acceleration for the symmetric boundary element method (BEM). It creates a hierarchical structure of the elements and approximates far interactions using spherical harmonics expansions. The accelerated method is shown to be as accurate as the direct method, yet for large problems it is both faster and more economical in terms of memory consumption

  18. Adaptive grouping for the higher-order multilevel fast multipole method

    DEFF Research Database (Denmark)

    Borries, Oscar Peter; Jørgensen, Erik; Meincke, Peter

    2014-01-01

    An alternative parameter-free adaptive approach for the grouping of the basis function patterns in the multilevel fast multipole method is presented, yielding significant memory savings compared to the traditional Octree grouping for most discretizations, particularly when using higher-order basis...... functions. Results from both a uniformly and nonuniformly meshed scatterer are presented, showing how the technique is worthwhile even for regular meshes, and demonstrating that there is no loss of accuracy in spite of the large reduction in memory requirements and the relatively low computational cost....

  19. Symmetry aspects of multipole moments in electromagnetism and mechanics of continua

    International Nuclear Information System (INIS)

    Baleanu, D.; Dubovik, V.M.; Misiku, S.

    1998-01-01

    We investigate the form of some multipole tensors, which arise in the expansion of a system of charges and currents, in terms of second-order Killing-Yano tensors in the phase space of classical mechanics. We related some of these tensors to the generators of dynamical symmetries like the angular momentum, the mass-inertia tensor, the conformal operator and the momentum conjugate Runge-Lenz vector. In this way we associate a geometrical meaning to such physical observables of the continua

  20. A fast Linear Complementarity Problem (LCP) solver for separating fluid-solid wall boundary Conditions

    DEFF Research Database (Denmark)

    Andersen, Michael; Abel, Sarah Maria Niebe; Erleben, Kenny

    2017-01-01

    We address the task of computing solutions for a separating fluid-solid wall boundary condition model. We present an embarrassingly parallel, easy to implement, fluid LCP solver.We are able to use greater domain sizes than previous works have shown, due to our new solver. The solver exploits matr...

  1. A genetic algorithm for optimizing multi-pole Debye models of tissue dielectric properties

    International Nuclear Information System (INIS)

    Clegg, J; Robinson, M P

    2012-01-01

    Models of tissue dielectric properties (permittivity and conductivity) enable the interactions of tissues and electromagnetic fields to be simulated, which has many useful applications in microwave imaging, radio propagation, and non-ionizing radiation dosimetry. Parametric formulae are available, based on a multi-pole model of tissue dispersions, but although they give the dielectric properties over a wide frequency range, they do not convert easily to the time domain. An alternative is the multi-pole Debye model which works well in both time and frequency domains. Genetic algorithms are an evolutionary approach to optimization, and we found that this technique was effective at finding the best values of the multi-Debye parameters. Our genetic algorithm optimized these parameters to fit to either a Cole–Cole model or to measured data, and worked well over wide or narrow frequency ranges. Over 10 Hz–10 GHz the best fits for muscle, fat or bone were each found for ten dispersions or poles in the multi-Debye model. The genetic algorithm is a fast and effective method of developing tissue models that compares favourably with alternatives such as the rational polynomial fit. (paper)

  2. Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    Energy Technology Data Exchange (ETDEWEB)

    Sihvola, Ari [Helsinki University of Technology (Finland)

    2005-03-11

    'Good reasons must, of force, give place to better', observes Brutus to Cassius, according to William Shakespeare in Julius Caesar. Roger Raab and Owen de Lange seem to agree, as they cite this sentence in the concluding chapter of their new book on the importance of exact multipole analysis in macroscopic electromagnetics. Very true and essential to remember in our daily research work. The two scientists from the University of Natal in Pietermaritzburg, South Africa (presently University of KwaZulu-Natal) have been working for a very long time on the accurate description of electric and magnetic response of matter and have published much of their findings in various physics journals. The present book gives us a clear and coherent exposition of many of these results. The important message of Raab and de Lange is that in the macroscopic description of matter, a correct balance between the various orders of electric and magnetic multipole terms has to be respected. If the inclusion of magnetic dipole terms is not complemented with electric quadrupoles, there is a risk of losing the translational invariance of certain important quantities. This means that the values of these quantities depend on the choice of the origin{exclamation_point} 'It can't be Nature, for it is not sense' is another of the apt literary citations in the book. Often monographs written by researchers look like they have been produced using a cut-and-paste technique; earlier published articles are included in the same book but, unfortunately, too little additional effort is expended into moulding the totality into a unified story. This is not the case with Raab and de Lange. The structure and the text flow of the book serve perfectly its important message. After the obligatory introduction of material response to electromagnetic fields, constitutive relations, basic quantum theory and spacetime properties, a chapter follows with transmission and scattering effects where

  3. BOOK REVIEW: Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    Science.gov (United States)

    Sihvola, Ari

    2005-03-01

    `Good reasons must, of force, give place to better', observes Brutus to Cassius, according to William Shakespeare in Julius Caesar. Roger Raab and Owen de Lange seem to agree, as they cite this sentence in the concluding chapter of their new book on the importance of exact multipole analysis in macroscopic electromagnetics. Very true and essential to remember in our daily research work. The two scientists from the University of Natal in Pietermaritzburg, South Africa (presently University of KwaZulu-Natal) have been working for a very long time on the accurate description of electric and magnetic response of matter and have published much of their findings in various physics journals. The present book gives us a clear and coherent exposition of many of these results. The important message of Raab and de Lange is that in the macroscopic description of matter, a correct balance between the various orders of electric and magnetic multipole terms has to be respected. If the inclusion of magnetic dipole terms is not complemented with electric quadrupoles, there is a risk of losing the translational invariance of certain important quantities. This means that the values of these quantities depend on the choice of the origin! `It canÂ't be Nature, for it is not sense' is another of the apt literary citations in the book. Often monographs written by researchers look like they have been produced using a cut-and-paste technique; earlier published articles are included in the same book but, unfortunately, too little additional effort is expended into moulding the totality into a unified story. This is not the case with Raab and de Lange. The structure and the text flow of the book serve perfectly its important message. After the obligatory introduction of material response to electromagnetic fields, constitutive relations, basic quantum theory and spacetime properties, a chapter follows with transmission and scattering effects where everything seems to work well with the `old

  4. Real-space quadrature: A convenient, efficient representation for multipole expansions

    International Nuclear Information System (INIS)

    Rogers, David M.

    2015-01-01

    Multipoles are central to the theory and modeling of polarizable and nonpolarizable molecular electrostatics. This has made a representation in terms of point charges a highly sought after goal, since rotation of multipoles is a bottleneck in molecular dynamics implementations. All known point charge representations are orders of magnitude less efficient than spherical harmonics due to either using too many fixed charge locations or due to nonlinear fitting of fewer charge locations. We present the first complete solution to this problem—completely replacing spherical harmonic basis functions by a dramatically simpler set of weights associated to fixed, discrete points on a sphere. This representation is shown to be space optimal. It reduces the spherical harmonic decomposition of Poisson’s operator to pairwise summations over the point set. As a corollary, we also shows exact quadrature-based formulas for contraction over trace-free supersymmetric 3D tensors. Moreover, multiplication of spherical harmonic basis functions translates to a direct product in this representation

  5. Chiral NNLOsat descriptions of nuclear multipole resonances within the random-phase approximation

    Science.gov (United States)

    Wu, Q.; Hu, B. S.; Xu, F. R.; Ma, Y. Z.; Dai, S. J.; Sun, Z. H.; Jansen, G. R.

    2018-05-01

    We study nuclear multipole resonances in the framework of the random-phase approximation by using the chiral potential NNLOsat. This potential includes two- and three-body terms that have been simultaneously optimized to low-energy nucleon-nucleon scattering data and selected nuclear structure data. Our main focuses have been the isoscalar monopole, isovector dipole, and isoscalar quadrupole resonances of the closed-shell nuclei, 4He, O 16 ,22 ,24 , and Ca,4840. These resonance modes have been widely observed in experiment. In addition, we use a renormalized chiral potential Vlow-k, based on the N3LO two-body potential by Entem and Machleidt [Phys. Rev. C 68, 041001 (2011), 10.1103/PhysRevC.68.041001]. This introduces a dependency on the cutoff parameter used in the normalization procedure as reported in previous works by other groups. While NNLOsat can reasonably reproduce observed multipole resonances, it is not possible to find a single cutoff parameter for the Vlow-k potential that simultaneously describes the different types of resonance modes. The sensitivity to the cutoff parameter can be explained by missing induced three-body forces in the calculations. Our results for neutron-rich O,2422 show a mixing nature of isoscalar and isovector resonances in the dipole channel at low energies. We predict that 22O and 24O have low-energy isoscalar quadrupole resonances at energies lower than 5 MeV.

  6. Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    International Nuclear Information System (INIS)

    Sihvola, Ari

    2005-01-01

    'Good reasons must, of force, give place to better', observes Brutus to Cassius, according to William Shakespeare in Julius Caesar. Roger Raab and Owen de Lange seem to agree, as they cite this sentence in the concluding chapter of their new book on the importance of exact multipole analysis in macroscopic electromagnetics. Very true and essential to remember in our daily research work. The two scientists from the University of Natal in Pietermaritzburg, South Africa (presently University of KwaZulu-Natal) have been working for a very long time on the accurate description of electric and magnetic response of matter and have published much of their findings in various physics journals. The present book gives us a clear and coherent exposition of many of these results. The important message of Raab and de Lange is that in the macroscopic description of matter, a correct balance between the various orders of electric and magnetic multipole terms has to be respected. If the inclusion of magnetic dipole terms is not complemented with electric quadrupoles, there is a risk of losing the translational invariance of certain important quantities. This means that the values of these quantities depend on the choice of the origin! 'It can't be Nature, for it is not sense' is another of the apt literary citations in the book. Often monographs written by researchers look like they have been produced using a cut-and-paste technique; earlier published articles are included in the same book but, unfortunately, too little additional effort is expended into moulding the totality into a unified story. This is not the case with Raab and de Lange. The structure and the text flow of the book serve perfectly its important message. After the obligatory introduction of material response to electromagnetic fields, constitutive relations, basic quantum theory and spacetime properties, a chapter follows with transmission and scattering effects where everything seems to work well with the 'old

  7. Design, simulation and testing of a novel radial multi-pole multi-layer magnetorheological brake

    Science.gov (United States)

    Wu, Jie; Li, Hua; Jiang, Xuezheng; Yao, Jin

    2018-02-01

    This paper deals with design, simulation and experimental testing of a novel radial multi-pole multi-layer magnetorheological (MR) brake. This MR brake has an innovative structural design with superposition principle of two magnetic fields generated by the inner coils and the outer coils. The MR brake has several media layers of magnetorheological (MR) fluid located between the inner coils and the outer coils, and it can provide higher torque and higher torque density than conventional single-disk or multi-disk or multi-pole single-layer MR brakes can. In this paper, a brief introduction to the structure of the proposed MR brake was given first. Then, theoretical analysis of the magnetic circuit and the braking torque was conducted. In addition, a 3D electromagnetic model of the MR brake was developed to simulate and examine the magnetic flux intensity and corresponding braking torque. A prototype of the brake was fabricated and several tests were carried out to validate its torque capacity. The results show that the proposed MR brake can produce a maximum braking torque of 133 N m and achieve a high torque density of 25.0 kN m-2, a high torque range of 42 and a high torque-to-power ratio of 0.95 N m W-1.

  8. A multipole-expanded effective field theory for vortex ring-sound interactions

    Science.gov (United States)

    Garcia-Saenz, Sebastian; Mitsou, Ermis; Nicolis, Alberto

    2018-02-01

    The low-energy dynamics of a zero temperature superfluid or of the compressional modes of an ordinary fluid can be described by a simple effective theory for a scalar field — the superfluid `phase'. However, when vortex lines are present, to describe all interactions in a local fashion one has to switch to a magnetic-type dual two-form description, which comes with six degrees of freedom (in place of one) and an associated gauge redundancy, and is thus considerably more complicated. Here we show that, in the case of vortex rings and for bulk modes that are much longer than the typical ring size, one can perform a systematic multipole expansion of the effective action and recast it into the simpler scalar field language. In a sense, in the presence of vortex rings the non-single valuedness of the scalar can be hidden inside the rings, and thus out of the reach of the multipole expansion. As an application of our techniques, we compute by standard effective field theory methods the sound emitted by an oscillating vortex ring.

  9. Approximate Riemann solver for the two-fluid plasma model

    International Nuclear Information System (INIS)

    Shumlak, U.; Loverich, J.

    2003-01-01

    An algorithm is presented for the simulation of plasma dynamics using the two-fluid plasma model. The two-fluid plasma model is more general than the magnetohydrodynamic (MHD) model often used for plasma dynamic simulations. The two-fluid equations are derived in divergence form and an approximate Riemann solver is developed to compute the fluxes of the electron and ion fluids at the computational cell interfaces and an upwind characteristic-based solver to compute the electromagnetic fields. The source terms that couple the fluids and fields are treated implicitly to relax the stiffness. The algorithm is validated with the coplanar Riemann problem, Langmuir plasma oscillations, and the electromagnetic shock problem that has been simulated with the MHD plasma model. A numerical dispersion relation is also presented that demonstrates agreement with analytical plasma waves

  10. Benchmarking ICRF Full-wave Solvers for ITER

    International Nuclear Information System (INIS)

    Budny, R.V.; Berry, L.; Bilato, R.; Bonoli, P.; Brambilla, M.; Dumont, R.J.; Fukuyama, A.; Harvey, R.; Jaeger, E.F.; Indireshkumar, K.; Lerche, E.; McCune, D.; Phillips, C.K.; Vdovin, V.; Wright, J.

    2011-01-01

    Benchmarking of full-wave solvers for ICRF simulations is performed using plasma profiles and equilibria obtained from integrated self-consistent modeling predictions of four ITER plasmas. One is for a high performance baseline (5.3 T, 15 MA) DT H-mode. The others are for half-field, half-current plasmas of interest for the pre-activation phase with bulk plasma ion species being either hydrogen or He4. The predicted profiles are used by six full-wave solver groups to simulate the ICRF electromagnetic fields and heating, and by three of these groups to simulate the current-drive. Approximate agreement is achieved for the predicted heating power for the DT and He4 cases. Factor of two disagreements are found for the cases with second harmonic He3 heating in bulk H cases. Approximate agreement is achieved simulating the ICRF current drive.

  11. Minaret, a deterministic neutron transport solver for nuclear core calculations

    International Nuclear Information System (INIS)

    Moller, J-Y.; Lautard, J-J.

    2011-01-01

    We present here MINARET a deterministic transport solver for nuclear core calculations to solve the steady state Boltzmann equation. The code follows the multi-group formalism to discretize the energy variable. It uses discrete ordinate method to deal with the angular variable and a DGFEM to solve spatially the Boltzmann equation. The mesh is unstructured in 2D and semi-unstructured in 3D (cylindrical). Curved triangles can be used to fit the exact geometry. For the curved elements, two different sets of basis functions can be used. Transport solver is accelerated with a DSA method. Diffusion and SPN calculations are made possible by skipping the transport sweep in the source iteration. The transport calculations are parallelized with respect to the angular directions. Numerical results are presented for simple geometries and for the C5G7 Benchmark, JHR reactor and the ESFR (in 2D and 3D). Straight and curved finite element results are compared. (author)

  12. Comparison of Einstein-Boltzmann solvers for testing general relativity

    Science.gov (United States)

    Bellini, E.; Barreira, A.; Frusciante, N.; Hu, B.; Peirone, S.; Raveri, M.; Zumalacárregui, M.; Avilez-Lopez, A.; Ballardini, M.; Battye, R. A.; Bolliet, B.; Calabrese, E.; Dirian, Y.; Ferreira, P. G.; Finelli, F.; Huang, Z.; Ivanov, M. M.; Lesgourgues, J.; Li, B.; Lima, N. A.; Pace, F.; Paoletti, D.; Sawicki, I.; Silvestri, A.; Skordis, C.; Umiltà, C.; Vernizzi, F.

    2018-01-01

    We compare Einstein-Boltzmann solvers that include modifications to general relativity and find that, for a wide range of models and parameters, they agree to a high level of precision. We look at three general purpose codes that primarily model general scalar-tensor theories, three codes that model Jordan-Brans-Dicke (JBD) gravity, a code that models f (R ) gravity, a code that models covariant Galileons, a code that models Hořava-Lifschitz gravity, and two codes that model nonlocal models of gravity. Comparing predictions of the angular power spectrum of the cosmic microwave background and the power spectrum of dark matter for a suite of different models, we find agreement at the subpercent level. This means that this suite of Einstein-Boltzmann solvers is now sufficiently accurate for precision constraints on cosmological and gravitational parameters.

  13. Minaret, a deterministic neutron transport solver for nuclear core calculations

    Energy Technology Data Exchange (ETDEWEB)

    Moller, J-Y.; Lautard, J-J., E-mail: jean-yves.moller@cea.fr, E-mail: jean-jacques.lautard@cea.fr [CEA - Centre de Saclay , Gif sur Yvette (France)

    2011-07-01

    We present here MINARET a deterministic transport solver for nuclear core calculations to solve the steady state Boltzmann equation. The code follows the multi-group formalism to discretize the energy variable. It uses discrete ordinate method to deal with the angular variable and a DGFEM to solve spatially the Boltzmann equation. The mesh is unstructured in 2D and semi-unstructured in 3D (cylindrical). Curved triangles can be used to fit the exact geometry. For the curved elements, two different sets of basis functions can be used. Transport solver is accelerated with a DSA method. Diffusion and SPN calculations are made possible by skipping the transport sweep in the source iteration. The transport calculations are parallelized with respect to the angular directions. Numerical results are presented for simple geometries and for the C5G7 Benchmark, JHR reactor and the ESFR (in 2D and 3D). Straight and curved finite element results are compared. (author)

  14. An alternative solver for the nodal expansion method equations - 106

    International Nuclear Information System (INIS)

    Carvalho da Silva, F.; Carlos Marques Alvim, A.; Senra Martinez, A.

    2010-01-01

    An automated procedure for nuclear reactor core design is accomplished by using a quick and accurate 3D nodal code, aiming at solving the diffusion equation, which describes the spatial neutron distribution in the reactor. This paper deals with an alternative solver for nodal expansion method (NEM), with only two inner iterations (mesh sweeps) per outer iteration, thus having the potential to reduce the time required to calculate the power distribution in nuclear reactors, but with accuracy similar to the ones found in conventional NEM. The proposed solver was implemented into a computational system which, besides solving the diffusion equation, also solves the burnup equations governing the gradual changes in material compositions of the core due to fuel depletion. Results confirm the effectiveness of the method for practical purposes. (authors)

  15. A Nonlinear Modal Aeroelastic Solver for FUN3D

    Science.gov (United States)

    Goldman, Benjamin D.; Bartels, Robert E.; Biedron, Robert T.; Scott, Robert C.

    2016-01-01

    A nonlinear structural solver has been implemented internally within the NASA FUN3D computational fluid dynamics code, allowing for some new aeroelastic capabilities. Using a modal representation of the structure, a set of differential or differential-algebraic equations are derived for general thin structures with geometric nonlinearities. ODEPACK and LAPACK routines are linked with FUN3D, and the nonlinear equations are solved at each CFD time step. The existing predictor-corrector method is retained, whereby the structural solution is updated after mesh deformation. The nonlinear solver is validated using a test case for a flexible aeroshell at transonic, supersonic, and hypersonic flow conditions. Agreement with linear theory is seen for the static aeroelastic solutions at relatively low dynamic pressures, but structural nonlinearities limit deformation amplitudes at high dynamic pressures. No flutter was found at any of the tested trajectory points, though LCO may be possible in the transonic regime.

  16. Parallel Auxiliary Space AMG Solver for $H(div)$ Problems

    Energy Technology Data Exchange (ETDEWEB)

    Kolev, Tzanio V. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Vassilevski, Panayot S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2012-12-18

    We present a family of scalable preconditioners for matrices arising in the discretization of $H(div)$ problems using the lowest order Raviart--Thomas finite elements. Our approach belongs to the class of “auxiliary space''--based methods and requires only the finite element stiffness matrix plus some minimal additional discretization information about the topology and orientation of mesh entities. Also, we provide a detailed algebraic description of the theory, parallel implementation, and different variants of this parallel auxiliary space divergence solver (ADS) and discuss its relations to the Hiptmair--Xu (HX) auxiliary space decomposition of $H(div)$ [SIAM J. Numer. Anal., 45 (2007), pp. 2483--2509] and to the auxiliary space Maxwell solver AMS [J. Comput. Math., 27 (2009), pp. 604--623]. Finally, an extensive set of numerical experiments demonstrates the robustness and scalability of our implementation on large-scale $H(div)$ problems with large jumps in the material coefficients.

  17. Nonlinear Multigrid solver exploiting AMGe Coarse Spaces with Approximation Properties

    DEFF Research Database (Denmark)

    Christensen, Max la Cour; Villa, Umberto; Engsig-Karup, Allan Peter

    The paper introduces a nonlinear multigrid solver for mixed finite element discretizations based on the Full Approximation Scheme (FAS) and element-based Algebraic Multigrid (AMGe). The main motivation to use FAS for unstructured problems is the guaranteed approximation property of the AMGe coarse...... properties of the coarse spaces. With coarse spaces with approximation properties, our FAS approach on unstructured meshes has the ability to be as powerful/successful as FAS on geometrically refined meshes. For comparison, Newton’s method and Picard iterations with an inner state-of-the-art linear solver...... are compared to FAS on a nonlinear saddle point problem with applications to porous media flow. It is demonstrated that FAS is faster than Newton’s method and Picard iterations for the experiments considered here. Due to the guaranteed approximation properties of our AMGe, the coarse spaces are very accurate...

  18. CASTRO: A NEW COMPRESSIBLE ASTROPHYSICAL SOLVER. II. GRAY RADIATION HYDRODYNAMICS

    International Nuclear Information System (INIS)

    Zhang, W.; Almgren, A.; Bell, J.; Howell, L.; Burrows, A.

    2011-01-01

    We describe the development of a flux-limited gray radiation solver for the compressible astrophysics code, CASTRO. CASTRO uses an Eulerian grid with block-structured adaptive mesh refinement based on a nested hierarchy of logically rectangular variable-sized grids with simultaneous refinement in both space and time. The gray radiation solver is based on a mixed-frame formulation of radiation hydrodynamics. In our approach, the system is split into two parts, one part that couples the radiation and fluid in a hyperbolic subsystem, and another parabolic part that evolves radiation diffusion and source-sink terms. The hyperbolic subsystem is solved explicitly with a high-order Godunov scheme, whereas the parabolic part is solved implicitly with a first-order backward Euler method.

  19. Stochastic Partial Differential Equation Solver for Hydroacoustic Modeling: Improvements to Paracousti Sound Propagation Solver

    Science.gov (United States)

    Preston, L. A.

    2017-12-01

    Marine hydrokinetic (MHK) devices offer a clean, renewable alternative energy source for the future. Responsible utilization of MHK devices, however, requires that the effects of acoustic noise produced by these devices on marine life and marine-related human activities be well understood. Paracousti is a 3-D full waveform acoustic modeling suite that can accurately propagate MHK noise signals in the complex bathymetry found in the near-shore to open ocean environment and considers real properties of the seabed, water column, and air-surface interface. However, this is a deterministic simulation that assumes the environment and source are exactly known. In reality, environmental and source characteristics are often only known in a statistical sense. Thus, to fully characterize the expected noise levels within the marine environment, this uncertainty in environmental and source factors should be incorporated into the acoustic simulations. One method is to use Monte Carlo (MC) techniques where simulation results from a large number of deterministic solutions are aggregated to provide statistical properties of the output signal. However, MC methods can be computationally prohibitive since they can require tens of thousands or more simulations to build up an accurate representation of those statistical properties. An alternative method, using the technique of stochastic partial differential equations (SPDE), allows computation of the statistical properties of output signals at a small fraction of the computational cost of MC. We are developing a SPDE solver for the 3-D acoustic wave propagation problem called Paracousti-UQ to help regulators and operators assess the statistical properties of environmental noise produced by MHK devices. In this presentation, we present the SPDE method and compare statistical distributions of simulated acoustic signals in simple models to MC simulations to show the accuracy and efficiency of the SPDE method. Sandia National Laboratories

  20. Matlab Geochemistry: An open source geochemistry solver based on MRST

    Science.gov (United States)

    McNeece, C. J.; Raynaud, X.; Nilsen, H.; Hesse, M. A.

    2017-12-01

    The study of geological systems often requires the solution of complex geochemical relations. To address this need we present an open source geochemical solver based on the Matlab Reservoir Simulation Toolbox (MRST) developed by SINTEF. The implementation supports non-isothermal multicomponent aqueous complexation, surface complexation, ion exchange, and dissolution/precipitation reactions. The suite of tools available in MRST allows for rapid model development, in particular the incorporation of geochemical calculations into transport simulations of multiple phases, complex domain geometry and geomechanics. Different numerical schemes and additional physics can be easily incorporated into the existing tools through the object-oriented framework employed by MRST. The solver leverages the automatic differentiation tools available in MRST to solve arbitrarily complex geochemical systems with any choice of species or element concentration as input. Four mathematical approaches enable the solver to be quite robust: 1) the choice of chemical elements as the basis components makes all entries in the composition matrix positive thus preserving convexity, 2) a log variable transformation is used which transfers the nonlinearity to the convex composition matrix, 3) a priori bounds on variables are calculated from the structure of the problem, constraining Netwon's path and 4) an initial guess is calculated implicitly by sequentially adding model complexity. As a benchmark we compare the model to experimental and semi-analytic solutions of the coupled salinity-acidity transport system. Together with the reservoir simulation capabilities of MRST the solver offers a promising tool for geochemical simulations in reservoir domains for applications in a diversity of fields from enhanced oil recovery to radionuclide storage.

  1. Boltzmann Solver with Adaptive Mesh in Velocity Space

    International Nuclear Information System (INIS)

    Kolobov, Vladimir I.; Arslanbekov, Robert R.; Frolova, Anna A.

    2011-01-01

    We describe the implementation of direct Boltzmann solver with Adaptive Mesh in Velocity Space (AMVS) using quad/octree data structure. The benefits of the AMVS technique are demonstrated for the charged particle transport in weakly ionized plasmas where the collision integral is linear. We also describe the implementation of AMVS for the nonlinear Boltzmann collision integral. Test computations demonstrate both advantages and deficiencies of the current method for calculations of narrow-kernel distributions.

  2. Resolving Neighbourhood Relations in a Parallel Fluid Dynamic Solver

    KAUST Repository

    Frisch, Jerome

    2012-06-01

    Computational Fluid Dynamics simulations require an enormous computational effort if a physically reasonable accuracy should be reached. Therefore, a parallel implementation is inevitable. This paper describes the basics of our implemented fluid solver with a special aspect on the hierarchical data structure, unique cell and grid identification, and the neighbourhood relations in-between grids on different processes. A special server concept keeps track of every grid over all processes while minimising data transfer between the nodes. © 2012 IEEE.

  3. Menu-Driven Solver Of Linear-Programming Problems

    Science.gov (United States)

    Viterna, L. A.; Ferencz, D.

    1992-01-01

    Program assists inexperienced user in formulating linear-programming problems. A Linear Program Solver (ALPS) computer program is full-featured LP analysis program. Solves plain linear-programming problems as well as more-complicated mixed-integer and pure-integer programs. Also contains efficient technique for solution of purely binary linear-programming problems. Written entirely in IBM's APL2/PC software, Version 1.01. Packed program contains licensed material, property of IBM (copyright 1988, all rights reserved).

  4. A contribution to the great Riemann solver debate

    Science.gov (United States)

    Quirk, James J.

    1992-01-01

    The aims of this paper are threefold: to increase the level of awareness within the shock capturing community to the fact that many Godunov-type methods contain subtle flaws that can cause spurious solutions to be computed; to identify one mechanism that might thwart attempts to produce very high resolution simulations; and to proffer a simple strategy for overcoming the specific failings of individual Riemann solvers.

  5. Applications of 3-D Maxwell solvers to accelerator design

    International Nuclear Information System (INIS)

    Chou, W.

    1990-01-01

    This paper gives a brief discussion on various applications of 3-D Maxwell solvers to accelerator design. The work is based on our experience gained during the design of the storage ring of the 7-GeV Advanced Photon Source (APS). It shows that 3-D codes are not replaceable in many cases, and that a lot of work remains to be done in order to establish a solid base for 3-D simulations

  6. Scalable parallel prefix solvers for discrete ordinates transport

    International Nuclear Information System (INIS)

    Pautz, S.; Pandya, T.; Adams, M.

    2009-01-01

    The well-known 'sweep' algorithm for inverting the streaming-plus-collision term in first-order deterministic radiation transport calculations has some desirable numerical properties. However, it suffers from parallel scaling issues caused by a lack of concurrency. The maximum degree of concurrency, and thus the maximum parallelism, grows more slowly than the problem size for sweeps-based solvers. We investigate a new class of parallel algorithms that involves recasting the streaming-plus-collision problem in prefix form and solving via cyclic reduction. This method, although computationally more expensive at low levels of parallelism than the sweep algorithm, offers better theoretical scalability properties. Previous work has demonstrated this approach for one-dimensional calculations; we show how to extend it to multidimensional calculations. Notably, for multiple dimensions it appears that this approach is limited to long-characteristics discretizations; other discretizations cannot be cast in prefix form. We implement two variants of the algorithm within the radlib/SCEPTRE transport code library at Sandia National Laboratories and show results on two different massively parallel systems. Both the 'forward' and 'symmetric' solvers behave similarly, scaling well to larger degrees of parallelism then sweeps-based solvers. We do observe some issues at the highest levels of parallelism (relative to the system size) and discuss possible causes. We conclude that this approach shows good potential for future parallel systems, but the parallel scalability will depend heavily on the architecture of the communication networks of these systems. (authors)

  7. An immersed interface vortex particle-mesh solver

    Science.gov (United States)

    Marichal, Yves; Chatelain, Philippe; Winckelmans, Gregoire

    2014-11-01

    An immersed interface-enabled vortex particle-mesh (VPM) solver is presented for the simulation of 2-D incompressible viscous flows, in the framework of external aerodynamics. Considering the simulation of free vortical flows, such as wakes and jets, vortex particle-mesh methods already provide a valuable alternative to standard CFD methods, thanks to the interesting numerical properties arising from its Lagrangian nature. Yet, accounting for solid bodies remains challenging, despite the extensive research efforts that have been made for several decades. The present immersed interface approach aims at improving the consistency and the accuracy of one very common technique (based on Lighthill's model) for the enforcement of the no-slip condition at the wall in vortex methods. Targeting a sharp treatment of the wall calls for substantial modifications at all computational levels of the VPM solver. More specifically, the solution of the underlying Poisson equation, the computation of the diffusion term and the particle-mesh interpolation are adapted accordingly and the spatial accuracy is assessed. The immersed interface VPM solver is subsequently validated on the simulation of some challenging impulsively started flows, such as the flow past a cylinder and that past an airfoil. Research Fellow (PhD student) of the F.R.S.-FNRS of Belgium.

  8. Newton-Krylov-BDDC solvers for nonlinear cardiac mechanics

    KAUST Repository

    Pavarino, L.F.; Scacchi, S.; Zampini, Stefano

    2015-01-01

    The aim of this work is to design and study a Balancing Domain Decomposition by Constraints (BDDC) solver for the nonlinear elasticity system modeling the mechanical deformation of cardiac tissue. The contraction–relaxation process in the myocardium is induced by the generation and spread of the bioelectrical excitation throughout the tissue and it is mathematically described by the coupling of cardiac electro-mechanical models consisting of systems of partial and ordinary differential equations. In this study, the discretization of the electro-mechanical models is performed by Q1 finite elements in space and semi-implicit finite difference schemes in time, leading to the solution of a large-scale linear system for the bioelectrical potentials and a nonlinear system for the mechanical deformation at each time step of the simulation. The parallel mechanical solver proposed in this paper consists in solving the nonlinear system with a Newton-Krylov-BDDC method, based on the parallel solution of local mechanical problems and a coarse problem for the so-called primal unknowns. Three-dimensional parallel numerical tests on different machines show that the proposed parallel solver is scalable in the number of subdomains, quasi-optimal in the ratio of subdomain to mesh sizes, and robust with respect to tissue anisotropy.

  9. Direct solvers performance on h-adapted grids

    KAUST Repository

    Paszynski, Maciej; Pardo, David; Calo, Victor M.

    2015-01-01

    We analyse the performance of direct solvers when applied to a system of linear equations arising from an hh-adapted, C0C0 finite element space. Theoretical estimates are derived for typical hh-refinement patterns arising as a result of a point, edge, or face singularity as well as boundary layers. They are based on the elimination trees constructed specifically for the considered grids. Theoretical estimates are compared with experiments performed with MUMPS using the nested-dissection algorithm for construction of the elimination tree from METIS library. The numerical experiments provide the same performance for the cases where our trees are identical with those constructed by the nested-dissection algorithm, and worse performance for some cases where our trees are different. We also present numerical experiments for the cases with mixed singularities, where how to construct optimal elimination trees is unknown. In all analysed cases, the use of hh-adaptive grids significantly reduces the cost of the direct solver algorithm per unknown as compared to uniform grids. The theoretical estimates predict and the experimental data confirm that the computational complexity is linear for various refinement patterns. In most cases, the cost of the direct solver per unknown is lower when employing anisotropic refinements as opposed to isotropic ones.

  10. A Survey of Solver-Related Geometry and Meshing Issues

    Science.gov (United States)

    Masters, James; Daniel, Derick; Gudenkauf, Jared; Hine, David; Sideroff, Chris

    2016-01-01

    There is a concern in the computational fluid dynamics community that mesh generation is a significant bottleneck in the CFD workflow. This is one of several papers that will help set the stage for a moderated panel discussion addressing this issue. Although certain general "rules of thumb" and a priori mesh metrics can be used to ensure that some base level of mesh quality is achieved, inadequate consideration is often given to the type of solver or particular flow regime on which the mesh will be utilized. This paper explores how an analyst may want to think differently about a mesh based on considerations such as if a flow is compressible vs. incompressible or hypersonic vs. subsonic or if the solver is node-centered vs. cell-centered. This paper is a high-level investigation intended to provide general insight into how considering the nature of the solver or flow when performing mesh generation has the potential to increase the accuracy and/or robustness of the solution and drive the mesh generation process to a state where it is no longer a hindrance to the analysis process.

  11. NONLINEAR MULTIGRID SOLVER EXPLOITING AMGe COARSE SPACES WITH APPROXIMATION PROPERTIES

    Energy Technology Data Exchange (ETDEWEB)

    Christensen, Max La Cour [Technical Univ. of Denmark, Lyngby (Denmark); Villa, Umberto E. [Univ. of Texas, Austin, TX (United States); Engsig-Karup, Allan P. [Technical Univ. of Denmark, Lyngby (Denmark); Vassilevski, Panayot S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-01-22

    The paper introduces a nonlinear multigrid solver for mixed nite element discretizations based on the Full Approximation Scheme (FAS) and element-based Algebraic Multigrid (AMGe). The main motivation to use FAS for unstruc- tured problems is the guaranteed approximation property of the AMGe coarse spaces that were developed recently at Lawrence Livermore National Laboratory. These give the ability to derive stable and accurate coarse nonlinear discretization problems. The previous attempts (including ones with the original AMGe method, [5, 11]), were less successful due to lack of such good approximation properties of the coarse spaces. With coarse spaces with approximation properties, our FAS approach on un- structured meshes should be as powerful/successful as FAS on geometrically re ned meshes. For comparison, Newton's method and Picard iterations with an inner state-of-the-art linear solver is compared to FAS on a nonlinear saddle point problem with applications to porous media ow. It is demonstrated that FAS is faster than Newton's method and Picard iterations for the experiments considered here. Due to the guaranteed approximation properties of our AMGe, the coarse spaces are very accurate, providing a solver with the potential for mesh-independent convergence on general unstructured meshes.

  12. Newton-Krylov-BDDC solvers for nonlinear cardiac mechanics

    KAUST Repository

    Pavarino, L.F.

    2015-07-18

    The aim of this work is to design and study a Balancing Domain Decomposition by Constraints (BDDC) solver for the nonlinear elasticity system modeling the mechanical deformation of cardiac tissue. The contraction–relaxation process in the myocardium is induced by the generation and spread of the bioelectrical excitation throughout the tissue and it is mathematically described by the coupling of cardiac electro-mechanical models consisting of systems of partial and ordinary differential equations. In this study, the discretization of the electro-mechanical models is performed by Q1 finite elements in space and semi-implicit finite difference schemes in time, leading to the solution of a large-scale linear system for the bioelectrical potentials and a nonlinear system for the mechanical deformation at each time step of the simulation. The parallel mechanical solver proposed in this paper consists in solving the nonlinear system with a Newton-Krylov-BDDC method, based on the parallel solution of local mechanical problems and a coarse problem for the so-called primal unknowns. Three-dimensional parallel numerical tests on different machines show that the proposed parallel solver is scalable in the number of subdomains, quasi-optimal in the ratio of subdomain to mesh sizes, and robust with respect to tissue anisotropy.

  13. Direct solvers performance on h-adapted grids

    KAUST Repository

    Paszynski, Maciej

    2015-05-27

    We analyse the performance of direct solvers when applied to a system of linear equations arising from an hh-adapted, C0C0 finite element space. Theoretical estimates are derived for typical hh-refinement patterns arising as a result of a point, edge, or face singularity as well as boundary layers. They are based on the elimination trees constructed specifically for the considered grids. Theoretical estimates are compared with experiments performed with MUMPS using the nested-dissection algorithm for construction of the elimination tree from METIS library. The numerical experiments provide the same performance for the cases where our trees are identical with those constructed by the nested-dissection algorithm, and worse performance for some cases where our trees are different. We also present numerical experiments for the cases with mixed singularities, where how to construct optimal elimination trees is unknown. In all analysed cases, the use of hh-adaptive grids significantly reduces the cost of the direct solver algorithm per unknown as compared to uniform grids. The theoretical estimates predict and the experimental data confirm that the computational complexity is linear for various refinement patterns. In most cases, the cost of the direct solver per unknown is lower when employing anisotropic refinements as opposed to isotropic ones.

  14. IGA-ADS: Isogeometric analysis FEM using ADS solver

    Science.gov (United States)

    Łoś, Marcin M.; Woźniak, Maciej; Paszyński, Maciej; Lenharth, Andrew; Hassaan, Muhamm Amber; Pingali, Keshav

    2017-08-01

    In this paper we present a fast explicit solver for solution of non-stationary problems using L2 projections with isogeometric finite element method. The solver has been implemented within GALOIS framework. It enables parallel multi-core simulations of different time-dependent problems, in 1D, 2D, or 3D. We have prepared the solver framework in a way that enables direct implementation of the selected PDE and corresponding boundary conditions. In this paper we describe the installation, implementation of exemplary three PDEs, and execution of the simulations on multi-core Linux cluster nodes. We consider three case studies, including heat transfer, linear elasticity, as well as non-linear flow in heterogeneous media. The presented package generates output suitable for interfacing with Gnuplot and ParaView visualization software. The exemplary simulations show near perfect scalability on Gilbert shared-memory node with four Intel® Xeon® CPU E7-4860 processors, each possessing 10 physical cores (for a total of 40 cores).

  15. NITSOL: A Newton iterative solver for nonlinear systems

    Energy Technology Data Exchange (ETDEWEB)

    Pernice, M. [Univ. of Utah, Salt Lake City, UT (United States); Walker, H.F. [Utah State Univ., Logan, UT (United States)

    1996-12-31

    Newton iterative methods, also known as truncated Newton methods, are implementations of Newton`s method in which the linear systems that characterize Newton steps are solved approximately using iterative linear algebra methods. Here, we outline a well-developed Newton iterative algorithm together with a Fortran implementation called NITSOL. The basic algorithm is an inexact Newton method globalized by backtracking, in which each initial trial step is determined by applying an iterative linear solver until an inexact Newton criterion is satisfied. In the implementation, the user can specify inexact Newton criteria in several ways and select an iterative linear solver from among several popular {open_quotes}transpose-free{close_quotes} Krylov subspace methods. Jacobian-vector products used by the Krylov solver can be either evaluated analytically with a user-supplied routine or approximated using finite differences of function values. A flexible interface permits a wide variety of preconditioning strategies and allows the user to define a preconditioner and optionally update it periodically. We give details of these and other features and demonstrate the performance of the implementation on a representative set of test problems.

  16. Densities, form factors, transitions and multipole moments in the s-d shell, with the Skyrme force

    International Nuclear Information System (INIS)

    Oliveira, D.R. de; Mizrahi, S.S.

    1977-09-01

    The nuclear densities, radii, multipole moments, form-factors and transition probabilities obtained for the A = 4n type of nuclei in the s-d shell are reported, using the Hartree-Fock wave functions calculated with the Skyrme force. Experimental data and theoretical values derived by others are shown for comparison [pt

  17. Interacting sp-boson model with isospin: an unified description of giant multipole resonances and other collective motions

    International Nuclear Information System (INIS)

    Chen, C.H.-T.

    1980-10-01

    A unified description of the following classes of nuclear collective states in terms of an interacting sp-boson model is proposed: (i) Low-lying collective states in the light nuclei, both odd-odd and even-even; (ii) Giant multipole resonances (GMR), and (iii) pairing collective motions. (Author) [pt

  18. Java Based Symbolic Circuit Solver For Electrical Engineering Curriculum

    Directory of Open Access Journals (Sweden)

    Ruba Akram Amarin

    2012-11-01

    Full Text Available The interactive technical electronic book, TechEBook, currently under development at the University of Central Florida (UCF, introduces a paradigm shift by replacing the traditional electrical engineering course with topic-driven modules that provide a useful tool for engineers and scientists. The TechEBook comprises the two worlds of classical circuit books and interactive operating platforms such as iPads, laptops and desktops. The TechEBook provides an interactive applets screen that holds many modules, each of which has a specific application in the self learning process. This paper describes one of the interactive techniques in the TechEBook known as Symbolic Circuit Solver (SymCirc. The SymCirc develops a versatile symbolic based linear circuit with a switches solver. The solver works by accepting a Netlist and the element that the user wants to find the voltage across or current on, as input parameters. Then it either produces the plot or the time domain expression of the output. Frequency domain plots or Symbolic Transfer Functions are also produced. The solver gets its input from a Web-based GUI circuit drawer developed at UCF. Typical simulation tools that electrical engineers encounter are numerical in nature, that is, when presented with an input circuit they iteratively solve the circuit across a set of small time steps. The result is represented as a data set of output versus time, which can be plotted for further inspection. Such results do not help users understand the ultimate nature of circuits as Linear Time Invariant systems with a finite dimensional basis in the solution space. SymCirc provides all simulation results as time domain expressions composed of the basic functions that exclusively include exponentials, sines, cosines and/or t raised to any power. This paper explains the motivation behind SymCirc, the Graphical User Interface front end and how the solver actually works. The paper also presents some examples and

  19. An AMR capable finite element diffusion solver for ALE hydrocodes [An AMR capable diffusion solver for ALE-AMR

    Energy Technology Data Exchange (ETDEWEB)

    Fisher, A. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Bailey, D. S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Kaiser, T. B. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Eder, D. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Gunney, B. T. N. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Masters, N. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Koniges, A. E. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Anderson, R. W. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2015-02-01

    Here, we present a novel method for the solution of the diffusion equation on a composite AMR mesh. This approach is suitable for including diffusion based physics modules to hydrocodes that support ALE and AMR capabilities. To illustrate, we proffer our implementations of diffusion based radiation transport and heat conduction in a hydrocode called ALE-AMR. Numerical experiments conducted with the diffusion solver and associated physics packages yield 2nd order convergence in the L2 norm.

  20. A comparison of least squares linear regression and measurement error modeling of warm/cold multipole correlation in SSC prototype dipole magnets

    International Nuclear Information System (INIS)

    Pollock, D.; Kim, K.; Gunst, R.; Schucany, W.

    1993-05-01

    Linear estimation of cold magnetic field quality based on warm multipole measurements is being considered as a quality control method for SSC production magnet acceptance. To investigate prediction uncertainties associated with such an approach, axial-scan (Z-scan) magnetic measurements from SSC Prototype Collider Dipole Magnets (CDM's) have been studied. This paper presents a preliminary evaluation of the explanatory ability of warm measurement multipole variation on the prediction of cold magnet multipoles. Two linear estimation methods are presented: least-squares regression, which uses the assumption of fixed independent variable (xi) observations, and the measurement error model, which includes measurement error in the xi's. The influence of warm multipole measurement errors on predicted cold magnet multipole averages is considered. MSD QA is studying warm/cold correlation to answer several magnet quality control questions. How well do warm measurements predict cold (2kA) multipoles? Does sampling error significantly influence estimates of the linear coefficients (slope, intercept and residual standard error)? Is estimation error for the predicted cold magnet average small compared to typical variation along the Z-Axis? What fraction of the multipole RMS tolerance is accounted for by individual magnet prediction uncertainty?

  1. Telescopic Hybrid Fast Solver for 3D Elliptic Problems with Point Singularities

    KAUST Repository

    Paszyńska, Anna; Jopek, Konrad; Banaś, Krzysztof; Paszyński, Maciej; Gurgul, Piotr; Lenerth, Andrew; Nguyen, Donald; Pingali, Keshav; Dalcind, Lisandro; Calo, Victor M.

    2015-01-01

    This paper describes a telescopic solver for two dimensional h adaptive grids with point singularities. The input for the telescopic solver is an h refined two dimensional computational mesh with rectangular finite elements. The candidates for point singularities are first localized over the mesh by using a greedy algorithm. Having the candidates for point singularities, we execute either a direct solver, that performs multiple refinements towards selected point singularities and executes a parallel direct solver algorithm which has logarithmic cost with respect to refinement level. The direct solvers executed over each candidate for point singularity return local Schur complement matrices that can be merged together and submitted to iterative solver. In this paper we utilize a parallel multi-thread GALOIS solver as a direct solver. We use Incomplete LU Preconditioned Conjugated Gradients (ILUPCG) as an iterative solver. We also show that elimination of point singularities from the refined mesh reduces significantly the number of iterations to be performed by the ILUPCG iterative solver.

  2. Telescopic Hybrid Fast Solver for 3D Elliptic Problems with Point Singularities

    KAUST Repository

    Paszyńska, Anna

    2015-06-01

    This paper describes a telescopic solver for two dimensional h adaptive grids with point singularities. The input for the telescopic solver is an h refined two dimensional computational mesh with rectangular finite elements. The candidates for point singularities are first localized over the mesh by using a greedy algorithm. Having the candidates for point singularities, we execute either a direct solver, that performs multiple refinements towards selected point singularities and executes a parallel direct solver algorithm which has logarithmic cost with respect to refinement level. The direct solvers executed over each candidate for point singularity return local Schur complement matrices that can be merged together and submitted to iterative solver. In this paper we utilize a parallel multi-thread GALOIS solver as a direct solver. We use Incomplete LU Preconditioned Conjugated Gradients (ILUPCG) as an iterative solver. We also show that elimination of point singularities from the refined mesh reduces significantly the number of iterations to be performed by the ILUPCG iterative solver.

  3. Atomic spectroscopy with twisted photons: Separation of M 1 -E 2 mixed multipoles

    Science.gov (United States)

    Afanasev, Andrei; Carlson, Carl E.; Solyanik, Maria

    2018-02-01

    We analyze atomic photoexcitation into the discrete states by twisted photons, or photons carrying extra orbital angular momentum along their direction of propagation. From the angular momentum and parity considerations, we are able to relate twisted-photon photoexcitation amplitudes to their plane-wave analogs, independently of the details of the atomic wave functions. We analyze the photoabsorption cross sections of mixed-multipolarity E 2 -M 1 transitions in ionized atoms and found fundamental differences coming from the photon topology. Our theoretical analysis demonstrates that it is possible to extract the relative transition rates of different multipolar contributions by measuring the photoexcitation rate as a function of the atom's position (or impact parameter) with respect to the optical vortex center. The proposed technique for separation of multipoles can be implemented if the target's atom position is resolved with subwavelength accuracy; for example, with Paul traps. Numerical examples are presented for Boron-like highly charged ions.

  4. Multipole mixtures for (2γ+-2g+) transitions in nonspherical nuclei with N = 90-110

    International Nuclear Information System (INIS)

    Demidov, A.M.; Govor, L.I.; Kurkin, V.A.; Mikhajlov, I.V.

    1999-01-01

    The multipole mixture σ-sings for (2 γ + -2 g + ) transitions of nuclei with neutron number N = 90-110 are considered. It is found that the correlations of the σ-sings (σ γ + -2 g + ) and (4 γ + -4 g + ) transitions and also the anti-correlations of the σ-sings for (2 γ + -2 g + ) and (2 β + -2 g + ) transitions are observed in majority of cases. There are exclusions from these rules due to inter-cation between β- and γ-vibrational excitations, when they approach each other in energy, and as well due to the contribution given by the two-proton configuration of proton Nilsson orbits in the 2 γ + -level [ru

  5. Multilevel fast multipole method based on a potential formulation for 3D electromagnetic scattering problems.

    Science.gov (United States)

    Fall, Mandiaye; Boutami, Salim; Glière, Alain; Stout, Brian; Hazart, Jerome

    2013-06-01

    A combination of the multilevel fast multipole method (MLFMM) and boundary element method (BEM) can solve large scale photonics problems of arbitrary geometry. Here, MLFMM-BEM algorithm based on a scalar and vector potential formulation, instead of the more conventional electric and magnetic field formulations, is described. The method can deal with multiple lossy or lossless dielectric objects of arbitrary geometry, be they nested, in contact, or dispersed. Several examples are used to demonstrate that this method is able to efficiently handle 3D photonic scatterers involving large numbers of unknowns. Absorption, scattering, and extinction efficiencies of gold nanoparticle spheres, calculated by the MLFMM, are compared with Mie's theory. MLFMM calculations of the bistatic radar cross section (RCS) of a gold sphere near the plasmon resonance and of a silica coated gold sphere are also compared with Mie theory predictions. Finally, the bistatic RCS of a nanoparticle gold-silver heterodimer calculated with MLFMM is compared with unmodified BEM calculations.

  6. Adaptation and performance of the Cartesian coordinates fast multipole method for nanomagnetic simulations

    International Nuclear Information System (INIS)

    Zhang Wen; Haas, Stephan

    2009-01-01

    An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian coordinates, which is considerably simpler. Under open boundary conditions, an expression for multipole moments of point dipoles in a cell is derived. These make the program appropriate for nanomagnetic simulations, including magnetic nanoparticles and ferrofluids. The performance is optimized in terms of cell size and parameter set (expansion order and opening angle) and the trade off between computing time and accuracy is quantitatively studied. A rule of thumb is proposed to decide the appropriate average number of dipoles in the smallest cells, and an optimal choice of parameter set is suggested. Finally, the superiority of Cartesian coordinate FMM is demonstrated by comparison to spherical harmonics FMM and FFT.

  7. Periodic boundary conditions and the error-controlled fast multipole method

    Energy Technology Data Exchange (ETDEWEB)

    Kabadshow, Ivo

    2012-08-22

    The simulation of pairwise interactions in huge particle ensembles is a vital issue in scientific research. Especially the calculation of long-range interactions poses limitations to the system size, since these interactions scale quadratically with the number of particles. Fast summation techniques like the Fast Multipole Method (FMM) can help to reduce the complexity to O(N). This work extends the possible range of applications of the FMM to periodic systems in one, two and three dimensions with one unique approach. Together with a tight error control, this contribution enables the simulation of periodic particle systems for different applications without the need to know and tune the FMM specific parameters. The implemented error control scheme automatically optimizes the parameters to obtain an approximation for the minimal runtime for a given energy error bound.

  8. Can cosmic shear shed light on low cosmic microwave background multipoles?

    Science.gov (United States)

    Kesden, Michael; Kamionkowski, Marc; Cooray, Asantha

    2003-11-28

    The lowest multipole moments of the cosmic microwave background (CMB) are smaller than expected for a scale-invariant power spectrum. One possible explanation is a cutoff in the primordial power spectrum below a comoving scale of k(c) approximately equal to 5.0 x 10(-4) Mpc(-1). Such a cutoff would increase significantly the cross correlation between the large-angle CMB and cosmic-shear patterns. The cross correlation may be detectable at >2sigma which, combined with the low CMB moments, may tilt the balance between a 2sigma result and a firm detection of a large-scale power-spectrum cutoff. The cutoff also increases the large-angle cross correlation between the CMB and the low-redshift tracers of the mass distribution.

  9. Interpreting angular momentum transfer between electromagnetic multipoles using vector spherical harmonics.

    Science.gov (United States)

    Grinter, Roger; Jones, Garth A

    2018-02-01

    The transfer of angular momentum between a quadrupole emitter and a dipole acceptor is investigated theoretically. Vector spherical harmonics are used to describe the angular part of the field of the mediating photon. Analytical results are presented for predicting angular momentum transfer between the emitter and absorber within a quantum electrodynamical framework. We interpret the allowability of such a process, which appears to violate conservation of angular momentum, in terms of the breakdown of the isotropy of space at the point of photon absorption (detection). That is, collapse of the wavefunction results in loss of all angular momentum information. This is consistent with Noether's Theorem and demystifies some common misconceptions about the nature of the photon. The results have implications for interpreting the detection of photons from multipole sources and offers insight into limits on information that can be extracted from quantum measurements in photonic systems.

  10. Field analysis and enhancement of multi-pole magnetic components fabricated on printed circuit board

    International Nuclear Information System (INIS)

    Chiu, K.-C.; Chen, C.-S.

    2007-01-01

    A multi-pole magnetic component magnetized with a fine magnetic pole pitch of less than 1 mm is very difficult to achieve by using traditional methods. Moreover, it requires a precise mechanical process and a complicated magnetization system. Different fine magnetic pole pitches of 300, 350 and 400 μm have been accomplished on 9-pole magnetic components through the printed circuit board (PCB) manufacturing technology. Additionally, another fine magnetic pole pitch of 500 μm was also fabricated on a dual-layered (DL) wire circuit structure to investigate the field enhancement. After measurements, a gain factor of 1.37 was obtained in the field strength. The field variations among different magnetic pole pitches were analyzed in this paper

  11. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    Energy Technology Data Exchange (ETDEWEB)

    Mihalcea, Bogdan M., E-mail: bogdan.mihalcea@inflpr.ro; Vişan, Gina T.; Ganciu, Mihai [National Institute for Laser, Plasma and Radiation Physics (INFLPR), Atomiştilor Str. Nr. 409, 077125 Măgurele, Ilfov (Romania); Giurgiu, Liviu C. [University of Bucharest, Faculty of Physics, Atomistilor Str. Nr. 405, 077125 Măgurele (Romania); Stan, Cristina [Department of Physics, Politehnica University, 313 Splaiul Independenţei, RO-060042 Bucharest (Romania); Filinov, Vladimir; Lapitsky, Dmitry, E-mail: dmitrucho@yandex.ru; Deputatova, Lidiya; Syrovatka, Roman [Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya Str. 13, Bd. 2, 125412 Moscow (Russian Federation)

    2016-03-21

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  12. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    International Nuclear Information System (INIS)

    Mihalcea, Bogdan M.; Vişan, Gina T.; Ganciu, Mihai; Giurgiu, Liviu C.; Stan, Cristina; Filinov, Vladimir; Lapitsky, Dmitry; Deputatova, Lidiya; Syrovatka, Roman

    2016-01-01

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  13. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    Energy Technology Data Exchange (ETDEWEB)

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludig–Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  14. Exchange splitting of the interaction energy and the multipole expansion of the wave function

    Energy Technology Data Exchange (ETDEWEB)

    Gniewek, Piotr, E-mail: pgniewek@tiger.chem.uw.edu.pl; Jeziorski, Bogumił, E-mail: jeziorsk@chem.uw.edu.pl [Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw (Poland)

    2015-10-21

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula J{sub surf}[Φ], the volume-integral formula of the symmetry-adapted perturbation theory J{sub SAPT}[Φ], and a variational volume-integral formula J{sub var}[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j{sub 0} in the large-R asymptotic series J(R) = 2e{sup −R−1}R(j{sub 0} + j{sub 1}R{sup −1} + j{sub 2}R{sup −2} + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the J{sub var}[Φ], J{sub surf}[Φ], and J{sub SAPT}[Φ] formulas are used, respectively. Additionally, we observe that also the higher j{sub k} coefficients are predicted correctly when the multipole expansion is used in the J{sub var}[Φ] and J{sub surf}[Φ] formulas. The symmetry adapted perturbation theory formula J{sub SAPT}[Φ] predicts correctly only the first two coefficients, j{sub 0} and j{sub 1}, gives a wrong value of j{sub 2}, and diverges for higher j{sub n}. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  15. A compensated multi-pole linear ion trap mercury frequency standard for ultra-stable timekeeping.

    Science.gov (United States)

    Burt, Eric A; Diener, William A; Tjoelker, Robert L

    2008-12-01

    The multi-pole linear ion trap frequency standard (LITS) being developed at the Jet Propulsion Laboratory (JPL) has demonstrated excellent short- and long-term stability. The technology has now demonstrated long-term field operation providing a new capability for timekeeping standards. Recently implemented enhancements have resulted in a record line Q of 5 x 10(12) for a room temperature microwave atomic transition and a short-term fractional frequency stability of 5 x 10(-14)/tau(1/2). A scheme for compensating the second order Doppler shift has led to a reduction of the combined sensitivity to the primary LITS systematic effects below 5 x 10(-17) fractional frequency. Initial comparisons to JPL's cesium fountain clock show a systematic floor of less than 2 x 10(-16). The compensated multi-pole LITS at JPL was operated continuously and unattended for a 9-mo period from October 2006 to July 2007. During that time it was used as the frequency reference for the JPL geodetic receiver known as JPLT, enabling comparisons to any clock used as a reference for an International GNSS Service (IGS) site. Comparisons with the laser-cooled primary frequency standards that reported to the Bureau International des Poids et Mesures (BIPM) over this period show a frequency deviation less than 2.7 x 10(-17)/day. In the capacity of a stand-alone ultra-stable flywheel, such a standard could be invaluable for long-term timekeeping applications in metrology labs while its methodology and robustness make it ideal for space applications as well.

  16. Simplified Eigen-structure decomposition solver for the simulation of two-phase flow systems

    International Nuclear Information System (INIS)

    Kumbaro, Anela

    2012-01-01

    This paper discusses the development of a new solver for a system of first-order non-linear differential equations that model the dynamics of compressible two-phase flow. The solver presents a lower-complexity alternative to Roe-type solvers because it only makes use of a partial Eigen-structure information while maintaining its accuracy: the outcome is hence a good complexity-tractability trade-off to consider as relevant in a large number of situations in the scope of two-phase flow numerical simulation. A number of numerical and physical benchmarks are presented to assess the solver. Comparison between the computational results from the simplified Eigen-structure decomposition solver and the conventional Roe-type solver gives insight upon the issues of accuracy, robustness and efficiency. (authors)

  17. Using Solver Interfaced Virtual Reality in PEACER Design Process

    International Nuclear Information System (INIS)

    Lee, Hyong Won; Nam, Won Chang; Jeong, Seung Ho; Hwang, Il Soon; Shin, Jong Gye; Kim, Chang Hyo

    2006-01-01

    The recent research progress in the area of plant design and simulation highlighted the importance of integrating design and analysis models on a unified environment. For currently developed advanced reactors, either for power production or research, this effort has embraced impressive state-of-the-art information and automation technology. The PEACER (Proliferation-resistant, Environment friendly, Accident-tolerant, Continual and Economical Reactor) is one of the conceptual fast reactor system cooled by LBE (Lead Bismuth Eutectic) for nuclear waste transmutation. This reactor system is composed of innovative combination between design process and analysis. To establish an integrated design process by coupling design, analysis, and post-processing technology while minimizing the repetitive and costly manual interactions for design changes, a solver interfaced virtual reality simulation system (SIVR) has been developed for a nuclear transmutation energy system as PEACER. The SIVR was developed using Virtual Reality Modeling Language (VRML) in order to interface a commercial 3D CAD tool with various engineering solvers and to implement virtual reality presentation of results in a neutral format. In this paper, we have shown the SIVR approach viable and effective in the life-cycle management of complex nuclear energy systems, including design, construction and operation. For instance, The HELIOS is a down scaled model of the PEACER prototype to demonstrate the operability and safety as well as preliminary test of PEACER PLM (Product Life-cycle Management) with SIVR (Solver Interfaced Virtual Reality) concepts. Most components are designed by CATIA, which is 3D CAD tool. During the construction, 3D drawing by CATIA was effective to handle and arrange the loop configuration, especially when we changed the design. Most of all, This system shows the transparency of design and operational status of an energy complex to operators and inspectors can help ensure accident

  18. Application of Nearly Linear Solvers to Electric Power System Computation

    Science.gov (United States)

    Grant, Lisa L.

    To meet the future needs of the electric power system, improvements need to be made in the areas of power system algorithms, simulation, and modeling, specifically to achieve a time frame that is useful to industry. If power system time-domain simulations could run in real-time, then system operators would have situational awareness to implement online control and avoid cascading failures, significantly improving power system reliability. Several power system applications rely on the solution of a very large linear system. As the demands on power systems continue to grow, there is a greater computational complexity involved in solving these large linear systems within reasonable time. This project expands on the current work in fast linear solvers, developed for solving symmetric and diagonally dominant linear systems, in order to produce power system specific methods that can be solved in nearly-linear run times. The work explores a new theoretical method that is based on ideas in graph theory and combinatorics. The technique builds a chain of progressively smaller approximate systems with preconditioners based on the system's low stretch spanning tree. The method is compared to traditional linear solvers and shown to reduce the time and iterations required for an accurate solution, especially as the system size increases. A simulation validation is performed, comparing the solution capabilities of the chain method to LU factorization, which is the standard linear solver for power flow. The chain method was successfully demonstrated to produce accurate solutions for power flow simulation on a number of IEEE test cases, and a discussion on how to further improve the method's speed and accuracy is included.

  19. Computational aeroelasticity using a pressure-based solver

    Science.gov (United States)

    Kamakoti, Ramji

    A computational methodology for performing fluid-structure interaction computations for three-dimensional elastic wing geometries is presented. The flow solver used is based on an unsteady Reynolds-Averaged Navier-Stokes (RANS) model. A well validated k-ε turbulence model with wall function treatment for near wall region was used to perform turbulent flow calculations. Relative merits of alternative flow solvers were investigated. The predictor-corrector-based Pressure Implicit Splitting of Operators (PISO) algorithm was found to be computationally economic for unsteady flow computations. Wing structure was modeled using Bernoulli-Euler beam theory. A fully implicit time-marching scheme (using the Newmark integration method) was used to integrate the equations of motion for structure. Bilinear interpolation and linear extrapolation techniques were used to transfer necessary information between fluid and structure solvers. Geometry deformation was accounted for by using a moving boundary module. The moving grid capability was based on a master/slave concept and transfinite interpolation techniques. Since computations were performed on a moving mesh system, the geometric conservation law must be preserved. This is achieved by appropriately evaluating the Jacobian values associated with each cell. Accurate computation of contravariant velocities for unsteady flows using the momentum interpolation method on collocated, curvilinear grids was also addressed. Flutter computations were performed for the AGARD 445.6 wing at subsonic, transonic and supersonic Mach numbers. Unsteady computations were performed at various dynamic pressures to predict the flutter boundary. Results showed favorable agreement of experiment and previous numerical results. The computational methodology exhibited capabilities to predict both qualitative and quantitative features of aeroelasticity.

  20. Nonlinear multigrid solvers exploiting AMGe coarse spaces with approximation properties

    DEFF Research Database (Denmark)

    Christensen, Max la Cour; Vassilevski, Panayot S.; Villa, Umberto

    2017-01-01

    discretizations on general unstructured grids for a large class of nonlinear partial differential equations, including saddle point problems. The approximation properties of the coarse spaces ensure that our FAS approach for general unstructured meshes leads to optimal mesh-independent convergence rates similar...... to those achieved by geometric FAS on a nested hierarchy of refined meshes. In the numerical results, Newton’s method and Picard iterations with state-of-the-art inner linear solvers are compared to our FAS algorithm for the solution of a nonlinear saddle point problem arising from porous media flow...

  1. Modeling Microbunching from Shot Noise Using Vlasov Solvers

    International Nuclear Information System (INIS)

    Venturini, Marco; Venturini, Marco; Zholents, Alexander

    2008-01-01

    Unlike macroparticle simulations, which are sensitive to unphysical statistical fluctuations when the number of macroparticles is smaller than the bunch population, direct methods for solving the Vlasov equation are free from sampling noise and are ideally suited for studying microbunching instabilities evolving from shot noise. We review a 2D (longitudinal dynamics) Vlasov solver we have recently developed to study the microbunching instability in the beam delivery systems for x-ray FELs and present an application to FERMI(at)Elettra. We discuss, in particular, the impact of the spreader design on microbunching

  2. Parallel implementations of 2D explicit Euler solvers

    International Nuclear Information System (INIS)

    Giraud, L.; Manzini, G.

    1996-01-01

    In this work we present a subdomain partitioning strategy applied to an explicit high-resolution Euler solver. We describe the design of a portable parallel multi-domain code suitable for parallel environments. We present several implementations on a representative range of MlMD computers that include shared memory multiprocessors, distributed virtual shared memory computers, as well as networks of workstations. Computational results are given to illustrate the efficiency, the scalability, and the limitations of the different approaches. We discuss also the effect of the communication protocol on the optimal domain partitioning strategy for the distributed memory computers

  3. Algorithms for parallel flow solvers on message passing architectures

    Science.gov (United States)

    Vanderwijngaart, Rob F.

    1995-01-01

    The purpose of this project has been to identify and test suitable technologies for implementation of fluid flow solvers -- possibly coupled with structures and heat equation solvers -- on MIMD parallel computers. In the course of this investigation much attention has been paid to efficient domain decomposition strategies for ADI-type algorithms. Multi-partitioning derives its efficiency from the assignment of several blocks of grid points to each processor in the parallel computer. A coarse-grain parallelism is obtained, and a near-perfect load balance results. In uni-partitioning every processor receives responsibility for exactly one block of grid points instead of several. This necessitates fine-grain pipelined program execution in order to obtain a reasonable load balance. Although fine-grain parallelism is less desirable on many systems, especially high-latency networks of workstations, uni-partition methods are still in wide use in production codes for flow problems. Consequently, it remains important to achieve good efficiency with this technique that has essentially been superseded by multi-partitioning for parallel ADI-type algorithms. Another reason for the concentration on improving the performance of pipeline methods is their applicability in other types of flow solver kernels with stronger implied data dependence. Analytical expressions can be derived for the size of the dynamic load imbalance incurred in traditional pipelines. From these it can be determined what is the optimal first-processor retardation that leads to the shortest total completion time for the pipeline process. Theoretical predictions of pipeline performance with and without optimization match experimental observations on the iPSC/860 very well. Analysis of pipeline performance also highlights the effect of uncareful grid partitioning in flow solvers that employ pipeline algorithms. If grid blocks at boundaries are not at least as large in the wall-normal direction as those

  4. A Parallel Algebraic Multigrid Solver on Graphics Processing Units

    KAUST Repository

    Haase, Gundolf

    2010-01-01

    The paper presents a multi-GPU implementation of the preconditioned conjugate gradient algorithm with an algebraic multigrid preconditioner (PCG-AMG) for an elliptic model problem on a 3D unstructured grid. An efficient parallel sparse matrix-vector multiplication scheme underlying the PCG-AMG algorithm is presented for the many-core GPU architecture. A performance comparison of the parallel solver shows that a singe Nvidia Tesla C1060 GPU board delivers the performance of a sixteen node Infiniband cluster and a multi-GPU configuration with eight GPUs is about 100 times faster than a typical server CPU core. © 2010 Springer-Verlag.

  5. Modelo de selección de cartera con Solver

    Directory of Open Access Journals (Sweden)

    P. Fogués Zornoza

    2012-04-01

    Full Text Available In this paper, we present an example of linear optimization in the context of degrees in Economics or Business Administration and Management. We show techniques that enable students to go deep and investigate in real problems that have been modelled using the Excel platform. The model shown here has been developed by a student and it consists in minimizing the absolute deviations over the average expected return of a portfolio of securities, using the solver tool that it is included in this software.

  6. Use of Tabu Search in a Solver to Map Complex Networks onto Emulab Testbeds

    National Research Council Canada - National Science Library

    MacDonald, Jason E

    2007-01-01

    The University of Utah's solver for the testbed mapping problem uses a simulated annealing metaheuristic algorithm to map a researcher's experimental network topology onto available testbed resources...

  7. On the implicit density based OpenFOAM solver for turbulent compressible flows

    Science.gov (United States)

    Fürst, Jiří

    The contribution deals with the development of coupled implicit density based solver for compressible flows in the framework of open source package OpenFOAM. However the standard distribution of OpenFOAM contains several ready-made segregated solvers for compressible flows, the performance of those solvers is rather week in the case of transonic flows. Therefore we extend the work of Shen [15] and we develop an implicit semi-coupled solver. The main flow field variables are updated using lower-upper symmetric Gauss-Seidel method (LU-SGS) whereas the turbulence model variables are updated using implicit Euler method.

  8. Development of a Cartesian grid based CFD solver (CARBS)

    International Nuclear Information System (INIS)

    Vaidya, A.M.; Maheshwari, N.K.; Vijayan, P.K.

    2013-12-01

    Formulation for 3D transient incompressible CFD solver is developed. The solution of variable property, laminar/turbulent, steady/unsteady, single/multi specie, incompressible with heat transfer in complex geometry will be obtained. The formulation can handle a flow system in which any number of arbitrarily shaped solid and fluid regions are present. The solver is based on the use of Cartesian grids. A method is proposed to handle complex shaped objects and boundaries on Cartesian grids. Implementation of multi-material, different types of boundary conditions, thermo physical properties is also considered. The proposed method is validated by solving two test cases. 1 st test case is that of lid driven flow in inclined cavity. 2 nd test case is the flow over cylinder. The 1 st test case involved steady internal flow subjected to WALL boundaries. The 2 nd test case involved unsteady external flow subjected to INLET, OUTLET and FREE-SLIP boundary types. In both the test cases, non-orthogonal geometry was involved. It was found that, under such a wide conditions, the Cartesian grid based code was found to give results which were matching well with benchmark data. Convergence characteristics are excellent. In all cases, the mass residue was converged to 1E-8. Based on this, development of 3D general purpose code based on the proposed approach can be taken up. (author)

  9. Riemann solvers and undercompressive shocks of convex FPU chains

    International Nuclear Information System (INIS)

    Herrmann, Michael; Rademacher, Jens D M

    2010-01-01

    We consider FPU-type atomic chains with general convex potentials. The naive continuum limit in the hyperbolic space–time scaling is the p-system of mass and momentum conservation. We systematically compare Riemann solutions to the p-system with numerical solutions to discrete Riemann problems in FPU chains, and argue that the latter can be described by modified p-system Riemann solvers. We allow the flux to have a turning point, and observe a third type of elementary wave (conservative shocks) in the atomistic simulations. These waves are heteroclinic travelling waves and correspond to non-classical, undercompressive shocks of the p-system. We analyse such shocks for fluxes with one or more turning points. Depending on the convexity properties of the flux we propose FPU-Riemann solvers. Our numerical simulations confirm that Lax shocks are replaced by so-called dispersive shocks. For convex–concave flux we provide numerical evidence that convex FPU chains follow the p-system in generating conservative shocks that are supersonic. For concave–convex flux, however, the conservative shocks of the p-system are subsonic and do not appear in FPU-Riemann solutions

  10. CASTRO: A NEW COMPRESSIBLE ASTROPHYSICAL SOLVER. III. MULTIGROUP RADIATION HYDRODYNAMICS

    International Nuclear Information System (INIS)

    Zhang, W.; Almgren, A.; Bell, J.; Howell, L.; Burrows, A.; Dolence, J.

    2013-01-01

    We present a formulation for multigroup radiation hydrodynamics that is correct to order O(v/c) using the comoving-frame approach and the flux-limited diffusion approximation. We describe a numerical algorithm for solving the system, implemented in the compressible astrophysics code, CASTRO. CASTRO uses a Eulerian grid with block-structured adaptive mesh refinement based on a nested hierarchy of logically rectangular variable-sized grids with simultaneous refinement in both space and time. In our multigroup radiation solver, the system is split into three parts: one part that couples the radiation and fluid in a hyperbolic subsystem, another part that advects the radiation in frequency space, and a parabolic part that evolves radiation diffusion and source-sink terms. The hyperbolic subsystem and the frequency space advection are solved explicitly with high-order Godunov schemes, whereas the parabolic part is solved implicitly with a first-order backward Euler method. Our multigroup radiation solver works for both neutrino and photon radiation.

  11. Domain decomposition solvers for nonlinear multiharmonic finite element equations

    KAUST Repository

    Copeland, D. M.

    2010-01-01

    In many practical applications, for instance, in computational electromagnetics, the excitation is time-harmonic. Switching from the time domain to the frequency domain allows us to replace the expensive time-integration procedure by the solution of a simple elliptic equation for the amplitude. This is true for linear problems, but not for nonlinear problems. However, due to the periodicity of the solution, we can expand the solution in a Fourier series. Truncating this Fourier series and approximating the Fourier coefficients by finite elements, we arrive at a large-scale coupled nonlinear system for determining the finite element approximation to the Fourier coefficients. The construction of fast solvers for such systems is very crucial for the efficiency of this multiharmonic approach. In this paper we look at nonlinear, time-harmonic potential problems as simple model problems. We construct and analyze almost optimal solvers for the Jacobi systems arising from the Newton linearization of the large-scale coupled nonlinear system that one has to solve instead of performing the expensive time-integration procedure. © 2010 de Gruyter.

  12. Anisotropic resonator analysis using the Fourier-Bessel mode solver

    Science.gov (United States)

    Gauthier, Robert C.

    2018-03-01

    A numerical mode solver for optical structures that conform to cylindrical symmetry using Faraday's and Ampere's laws as starting expressions is developed when electric or magnetic anisotropy is present. The technique builds on the existing Fourier-Bessel mode solver which allows resonator states to be computed exploiting the symmetry properties of the resonator and states to reduce the matrix system. The introduction of anisotropy into the theoretical frame work facilitates the inclusion of PML borders permitting the computation of open ended structures and a better estimation of the resonator state quality factor. Matrix populating expressions are provided that can accommodate any material anisotropy with arbitrary orientation in the computation domain. Several example of electrical anisotropic computations are provided for rationally symmetric structures such as standard optical fibers, axial Bragg-ring fibers and bottle resonators. The anisotropy present in the materials introduces off diagonal matrix elements in the permittivity tensor when expressed in cylindrical coordinates. The effects of the anisotropy of computed states are presented and discussed.

  13. Application of alternating decision trees in selecting sparse linear solvers

    KAUST Repository

    Bhowmick, Sanjukta; Eijkhout, Victor; Freund, Yoav; Fuentes, Erika; Keyes, David E.

    2010-01-01

    The solution of sparse linear systems, a fundamental and resource-intensive task in scientific computing, can be approached through multiple algorithms. Using an algorithm well adapted to characteristics of the task can significantly enhance the performance, such as reducing the time required for the operation, without compromising the quality of the result. However, the best solution method can vary even across linear systems generated in course of the same PDE-based simulation, thereby making solver selection a very challenging problem. In this paper, we use a machine learning technique, Alternating Decision Trees (ADT), to select efficient solvers based on the properties of sparse linear systems and runtime-dependent features, such as the stages of simulation. We demonstrate the effectiveness of this method through empirical results over linear systems drawn from computational fluid dynamics and magnetohydrodynamics applications. The results also demonstrate that using ADT can resolve the problem of over-fitting, which occurs when limited amount of data is available. © 2010 Springer Science+Business Media LLC.

  14. Production of large number of water-cooled excitation coils with improved techniques for multipole magnets of INDUS -2

    International Nuclear Information System (INIS)

    Karmarkar, M.G.; Sreeramulu, K.; Kulshreshta, P.K.

    2003-01-01

    Accelerator multipole magnets are characterized by high field gradients powered with relatively high current excitation coils. Due to space limitations in the magnet core/poles, compact coil geometry is also necessary. The coils are made of several insulated turns using hollow copper conductor. High current densities in these require cooling with low conductivity water. Additionally during operation, these are subjected to thermal fatigue stresses. A large number of coils ( Qty: 650 nos.) having different geometries were required for all multipole magnets like quadrupole (QP), sextupole (SP). Improved techniques for winding, insulation and epoxy consolidation were developed in-house at M D Lab and all coils have been successfully made. Improved technology, production techniques adopted for magnet coils and their inspection are briefly discussed in this paper. (author)

  15. Tracking studies on the effects of magnet multipoles on the aperture of the RHIC heavy ion collider

    International Nuclear Information System (INIS)

    Dell, G.F.; Parzen, G.

    1985-01-01

    Tracking studies including the effects of random multipoles resulting from construction errors have been made for RHIC with two independent tracking programs at three different tunes. The studies were made using ten different sets of random errors for each of the programs. The aperture was defined as the worst case, and the results of the two programs are in good agreement. A second set of studies was made for which the number of dipoles was doubled to determine whether doubling the number of independent random errors results in a reduction of the effects or random multipoles. The results for the two cases, one dipole per half cell and two dipoles per half cell, indicate there is little difference in dynamic aperture. 3 refs., 3 figs

  16. Compensation of the Persistent Current Multipoles in the LHC Dipoles by making the Coil Protection Sheet from Soft Magnetic Material

    CERN Document Server

    Völlinger, C

    2000-01-01

    This note presents a scheme for compensating the persistent current multipole errors of the LHC dipoles by making the coil protection sheets from soft magnetic material of 0.5 mm thickness. The material properties assumed in this study are those of iron sheets with a very low content of impurities (99.99% pure Fe). The non-linearities in the upramp cycle on the b3 multipole component can be reduced by the factor of four (while decreasing the b5 variation by the factor of two. Using sheets of slightly different thicknesses offers a tuning possibility for the series magnet coils and can compensate deviations arising from cables of different suppliers. The calculation method is based on a semi-analytical hysteresis model for hard superconductors and an M(B) - iteration using the method of coupled boundary elements - finite elements (BEM - FEM). It is now possible to compute persistent current multipole errors of geometries with arbitrarily shaped iron yokes and thin layers of soft magnetic material such as tunin...

  17. High-Performance Small-Scale Solvers for Moving Horizon Estimation

    DEFF Research Database (Denmark)

    Frison, Gianluca; Vukov, Milan; Poulsen, Niels Kjølstad

    2015-01-01

    implementation techniques focusing on small-scale problems. The proposed MHE solver is implemented using custom linear algebra routines and is compared against implementations using BLAS libraries. Additionally, the MHE solver is interfaced to a code generation tool for nonlinear model predictive control (NMPC...

  18. T2CG1, a package of preconditioned conjugate gradient solvers for TOUGH2

    International Nuclear Information System (INIS)

    Moridis, G.; Pruess, K.; Antunez, E.

    1994-03-01

    Most of the computational work in the numerical simulation of fluid and heat flows in permeable media arises in the solution of large systems of linear equations. The simplest technique for solving such equations is by direct methods. However, because of large storage requirements and accumulation of roundoff errors, the application of direct solution techniques is limited, depending on matrix bandwidth, to systems of a few hundred to at most a few thousand simultaneous equations. T2CG1, a package of preconditioned conjugate gradient solvers, has been added to TOUGH2 to complement its direct solver and significantly increase the size of problems tractable on PCs. T2CG1 includes three different solvers: a Bi-Conjugate Gradient (BCG) solver, a Bi-Conjugate Gradient Squared (BCGS) solver, and a Generalized Minimum Residual (GMRES) solver. Results from six test problems with up to 30,000 equations show that T2CG1 (1) is significantly (and invariably) faster and requires far less memory than the MA28 direct solver, (2) it makes possible the solution of very large three-dimensional problems on PCs, and (3) that the BCGS solver is the fastest of the three in the tested problems. Sample problems are presented related to heat and fluid flow at Yucca Mountain and WIPP, environmental remediation by the Thermal Enhanced Vapor Extraction System, and geothermal resources

  19. Identification of severe wind conditions using a Reynolds averaged Navier-Stokes solver

    DEFF Research Database (Denmark)

    Sørensen, Niels N.; Bechmann, Andreas; Johansen, Jeppe

    2007-01-01

    The present paper describes the application of a Navier-Stokes solver to predict the presence of severe flow conditions in complex terrain, capturing conditions that may be critical to the siting of wind turbines in the terrain. First it is documented that the flow solver is capable of predicting...

  20. Scalable Newton-Krylov solver for very large power flow problems

    NARCIS (Netherlands)

    Idema, R.; Lahaye, D.J.P.; Vuik, C.; Van der Sluis, L.

    2010-01-01

    The power flow problem is generally solved by the Newton-Raphson method with a sparse direct solver for the linear system of equations in each iteration. While this works fine for small power flow problems, we will show that for very large problems the direct solver is very slow and we present

  1. Investigation on the Use of a Multiphase Eulerian CFD solver to simulate breaking waves

    DEFF Research Database (Denmark)

    Tomaselli, Pietro D.; Christensen, Erik Damgaard

    2015-01-01

    investigation on a CFD model capable of handling this problem. The model is based on a solver, available in the open-source CFD toolkit OpenFOAM, which combines the Eulerian multi-fluid approach for dispersed flows with a numerical interface sharpening method. The solver, enhanced with additional formulations...

  2. The SX Solver: A New Computer Program for Analyzing Solvent-Extraction Equilibria

    International Nuclear Information System (INIS)

    McNamara, B.K.; Rapko, B.M.; Lumetta, G.J.

    1999-01-01

    A new computer program, the SX Solver, has been developed to analyze solvent-extraction equilibria. The program operates out of Microsoft Excel and uses the built-in ''Solver'' function to minimize the sum of the square of the residuals between measured and calculated distribution coefficients. The extraction of nitric acid by tributylphosphate has been modeled to illustrate the program's use

  3. The SX Solver: A Computer Program for Analyzing Solvent-Extraction Equilibria: Version 3.0

    International Nuclear Information System (INIS)

    Lumetta, Gregg J.

    2001-01-01

    A new computer program, the SX Solver, has been developed to analyze solvent-extraction equilibria. The program operates out of Microsoft Excel and uses the built-in Solver function to minimize the sum of the square of the residuals between measured and calculated distribution coefficients. The extraction of nitric acid by tributyl phosphate has been modeled to illustrate the programs use

  4. Collective multipole excitations based on correlated realistic nucleon-nucleon interactions

    International Nuclear Information System (INIS)

    Paar, N.; Papakonstantinou, P.; Hergert, H.; Roth, R.

    2006-01-01

    We investigate collective multipole excitations for closed shell nuclei from 16 O to 208 Pb using correlated realistic nucleon-nucleon interactions in the framework of the random phase approximation (RPA). The dominant short-range central and tensor correlations a re treated explicitly within the Unitary Correlation Operator Method (UCOM), which provides a phase-shift equivalent correlated interaction VUCOM adapted to simple uncorrelated Hilbert spaces. The same unitary transformation that defines the correlated interaction is used to derive correlated transition operators. Using VUCOM we solve the Hartree-Fock problem and employ the single-particle states as starting point for the RPA. By construction, the UCOM-RPA is fully self-consistent, i.e. the same correlated nucleon-nucleon interact ion is used in calculations of the HF ground state and in the residual RPA interaction. Consequently, the spurious state associated with the center-of-mass motion is properly removed and the sum-rules are exhausted within ±3%. The UCOM-RPA scheme results in a collective character of giant monopole, dipole, and quadrupole resonances in closed-shell nuclei across the nuclear chart. For the isoscalar giant monopole resonance, the resonance energies are in agreement with experiment hinting at a reasonable compressibility. However, in the 1 - and 2 + channels the resonance energies are overestimated due to missing long-range correlations and three-body contributions. (orig.)

  5. Effects of foreign gases on H- formation in a magnetic multipole hydrogen plasma source

    International Nuclear Information System (INIS)

    Mosbach, T

    2005-01-01

    The effects of admixtures of argon and xenon and of nitrogen (for the purpose of comparison between atomic and molecular additives) to a given H 2 base pressure are investigated with respect to the vibrational populations of hydrogen molecules in the electronic ground state, to the density of negative ions and to the electron energy distribution function (EEDF). This work aims to unravel the influence of the vibrational population distribution and the EEDF on the formation of negative hydrogen ions in the volume of a magnetic multipole plasma source. The admixtures of these foreign gases lead to a measurable state-specific decrease in the population of the high vibrational states of the H 2 molecule. Higher states exhibit a clearly stronger decrease with increasing foreign gas partial pressure. The measured density of the negative ions decreases with increasing noble gas partial pressure, despite the fact that the low-energy fraction of the measured EEDF is modified such that the efficiency of ion formation by dissociative attachment is more favourable. The various measurements are compared for the case of the H 2 -Ar discharge, with a global model developed for the stationary plasma state. The decrease in the density of the negative ions with increasing argon admixture can be reproduced by the model with high accuracy on the basis of measured population distributions of the vibrationally excited H 2 molecules and the measured EEDF

  6. Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

    Science.gov (United States)

    Kobus, Jacek

    2015-02-01

    Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.

  7. Petascale molecular dynamics simulation using the fast multipole method on K computer

    KAUST Repository

    Ohno, Yousuke; Yokota, Rio; Koyama, Hiroshi; Morimoto, Gentaro; Hasegawa, Aki; Masumoto, Gen; Okimoto, Noriaki; Hirano, Yoshinori; Ibeid, Huda; Narumi, Tetsu; Taiji, Makoto

    2014-01-01

    In this paper, we report all-atom simulations of molecular crowding - a result from the full node simulation on the "K computer", which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are "crowded" because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR spectroscopy. To measure the performance of the "K computer", we performed all-atom classical molecular dynamics simulations of two systems: target proteins in a solvent, and target proteins in an environment of molecular crowders that mimic the conditions of a living cell. Using the full system, we achieved 4.4 PFLOPS during a 520 million-atom simulation with cutoff of 28 Å. Furthermore, we discuss the performance and scaling of fast multipole methods for molecular dynamics simulations on the "K computer", as well as comparisons with Ewald summation methods. © 2014 Elsevier B.V. All rights reserved.

  8. Design and experimental results of a new electron gun using a magnetic multipole plasma generator

    International Nuclear Information System (INIS)

    Tanaka, S.; Yokoyama, K.; Akiba, M.; Araki, M.; Dairaku, M.; Inoue, T.; Mizuno, M.; Okumura, Y.; Ohara, Y.; Seki, M.; Watanabe, K.

    1991-01-01

    A new electron gun utilizing a magnetic multipole plasma generator was designed and fabricated as the heat source of the high heat flux test facility, called JEBIS (JAERI electron beam irradiation stand). By changing the acceleration grids, this electron gun is able to produce a pencil to a sheetlike electron beams up to 4 A at 100 keV for 1 ms to continuous mode. In this electron gun, magnetic lens system is not adopted to focus the electron beam, but the space charge neutralization effect by the beam plasma produced downstream of the electron gun is utilized to prevent the blow-up of the electron beam. In addition, high permeability metal is embedded in the first and the second grids to magnetically shield the earth field and the stray field from the beam bending magnet. It was experimentally demonstrated that wide range of heat flux from 0.2 MW/m 2 to over 2000 MW/m 2 can be realized at the test sample position about 1.7 m downstream of the electron gun

  9. Reduced-rank approximations to the far-field transform in the gridded fast multipole method

    Science.gov (United States)

    Hesford, Andrew J.; Waag, Robert C.

    2011-05-01

    The fast multipole method (FMM) has been shown to have a reduced computational dependence on the size of finest-level groups of elements when the elements are positioned on a regular grid and FFT convolution is used to represent neighboring interactions. However, transformations between plane-wave expansions used for FMM interactions and pressure distributions used for neighboring interactions remain significant contributors to the cost of FMM computations when finest-level groups are large. The transformation operators, which are forward and inverse Fourier transforms with the wave space confined to the unit sphere, are smooth and well approximated using reduced-rank decompositions that further reduce the computational dependence of the FMM on finest-level group size. The adaptive cross approximation (ACA) is selected to represent the forward and adjoint far-field transformation operators required by the FMM. However, the actual error of the ACA is found to be greater than that predicted using traditional estimates, and the ACA generally performs worse than the approximation resulting from a truncated singular-value decomposition (SVD). To overcome these issues while avoiding the cost of a full-scale SVD, the ACA is employed with more stringent accuracy demands and recompressed using a reduced, truncated SVD. The results show a greatly reduced approximation error that performs comparably to the full-scale truncated SVD without degrading the asymptotic computational efficiency associated with ACA matrix assembly.

  10. MULTIPOLE GRAVITATIONAL LENSING AND HIGH-ORDER PERTURBATIONS ON THE QUADRUPOLE LENS

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Z.; Lin, W. P. [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai 200030 (China); Li, G. L. [Purple Mountain Observatory, 2 West Beijing Road, Nanjing 210008 (China); Kang, X., E-mail: chuzhe@shao.ac.cn, E-mail: linwp@shao.ac.cn [Partner Group of MPI for Astronomy, Purple Mountain Observatory, 2 West Beijing Road, Nanjing 210008 (China)

    2013-03-10

    An arbitrary surface mass density of the gravitational lens can be decomposed into multipole components. We simulate the ray tracing for the multipolar mass distribution of the generalized Singular Isothermal Sphere model based on deflection angles, which are analytically calculated. The magnification patterns in the source plane are then derived from an inverse shooting technique. As has been found, the caustics of odd mode lenses are composed of two overlapping layers for some lens models. When a point source traverses this kind of overlapping caustics, the image numbers change by {+-}4, rather than {+-}2. There are two kinds of caustic images. One is the critical curve and the other is the transition locus. It is found that the image number of the fold is exactly the average value of image numbers on two sides of the fold, while the image number of the cusp is equal to the smaller one. We also focus on the magnification patterns of the quadrupole (m = 2) lenses under the perturbations of m = 3, 4, and 5 mode components and found that one, two, and three butterfly or swallowtail singularities can be produced, respectively. With the increasing intensity of the high-order perturbations, the singularities grow up to bring sixfold image regions. If these perturbations are large enough to let two or three of the butterflies or swallowtails make contact, then eightfold or tenfold image regions can be produced as well. The possible astronomical applications are discussed.

  11. Comparison of FDTD numerical computations and analytical multipole expansion method for plasmonics-active nanosphere dimers.

    Science.gov (United States)

    Dhawan, Anuj; Norton, Stephen J; Gerhold, Michael D; Vo-Dinh, Tuan

    2009-06-08

    This paper describes a comparative study of finite-difference time-domain (FDTD) and analytical evaluations of electromagnetic fields in the vicinity of dimers of metallic nanospheres of plasmonics-active metals. The results of these two computational methods, to determine electromagnetic field enhancement in the region often referred to as "hot spots" between the two nanospheres forming the dimer, were compared and a strong correlation observed for gold dimers. The analytical evaluation involved the use of the spherical-harmonic addition theorem to relate the multipole expansion coefficients between the two nanospheres. In these evaluations, the spacing between two nanospheres forming the dimer was varied to obtain the effect of nanoparticle spacing on the electromagnetic fields in the regions between the nanostructures. Gold and silver were the metals investigated in our work as they exhibit substantial plasmon resonance properties in the ultraviolet, visible, and near-infrared spectral regimes. The results indicate excellent correlation between the two computational methods, especially for gold nanosphere dimers with only a 5-10% difference between the two methods. The effect of varying the diameters of the nanospheres forming the dimer, on the electromagnetic field enhancement, was also studied.

  12. Petascale molecular dynamics simulation using the fast multipole method on K computer

    KAUST Repository

    Ohno, Yousuke

    2014-10-01

    In this paper, we report all-atom simulations of molecular crowding - a result from the full node simulation on the "K computer", which is a 10-PFLOPS supercomputer in Japan. The capability of this machine enables us to perform simulation of crowded cellular environments, which are more realistic compared to conventional MD simulations where proteins are simulated in isolation. Living cells are "crowded" because macromolecules comprise ∼30% of their molecular weight. Recently, the effects of crowded cellular environments on protein stability have been revealed through in-cell NMR spectroscopy. To measure the performance of the "K computer", we performed all-atom classical molecular dynamics simulations of two systems: target proteins in a solvent, and target proteins in an environment of molecular crowders that mimic the conditions of a living cell. Using the full system, we achieved 4.4 PFLOPS during a 520 million-atom simulation with cutoff of 28 Å. Furthermore, we discuss the performance and scaling of fast multipole methods for molecular dynamics simulations on the "K computer", as well as comparisons with Ewald summation methods. © 2014 Elsevier B.V. All rights reserved.

  13. Study on Optimum Design of Multi-Pole Interior Permanent Magnet Motor with Concentrated Windings

    Science.gov (United States)

    Kano, Yoshiaki; Kosaka, Takashi; Matsui, Nobuyuki

    Interior Permanent Magnet Synchronous Motors (IPMSM) have been found in many applications because of their high-power density and high-efficiency. The existence of a complex magnetic circuit, however, makes the design of this machine quite complicated. Although FEM is commonly used in the IPMSM design, one of disadvantages is long CPU times. This paper presents a simple non-linear magnetic analysis for a multi-pole IPMSM as a preliminary design tool of FEM. The proposed analysis consists of the geometric-flux-tube-based equivalent-magnetic-circuit model. The model includes saturable permeances taking into account the local magnetic saturation in the core. As a result, the proposed analysis is capable of calculating the flux distribution and the torque characteristics in the presence of magnetic saturation. The effectiveness of the proposed analysis is verified by comparing with FEM in terms of the analytical accuracy and the computation time for two IPMSMs with different specifications. After verification, the proposed analysis-based optimum design is examined, by which the minimization of motor volume is realized while satisfying the necessary maximum torque for target applications.

  14. Combining the multilevel fast multipole method with the uniform geometrical theory of diffraction

    Directory of Open Access Journals (Sweden)

    A. Tzoulis

    2005-01-01

    Full Text Available The presence of arbitrarily shaped and electrically large objects in the same environment leads to hybridization of the Method of Moments (MoM with the Uniform Geometrical Theory of Diffraction (UTD. The computation and memory complexity of the MoM solution is improved with the Multilevel Fast Multipole Method (MLFMM. By expanding the k-space integrals in spherical harmonics, further considerable amount of memory can be saved without compromising accuracy and numerical speed. However, until now MoM-UTD hybrid methods are restricted to conventional MoM formulations only with Electric Field Integral Equation (EFIE. In this contribution, a MLFMM-UTD hybridization for Combined Field Integral Equation (CFIE is proposed and applied within a hybrid Finite Element - Boundary Integral (FEBI technique. The MLFMM-UTD hybridization is performed at the translation procedure on the various levels of the MLFMM, using a far-field approximation of the corresponding translation operator. The formulation of this new hybrid technique is presented, as well as numerical results.

  15. Development of axisymmetric lattice Boltzmann flux solver for complex multiphase flows

    Science.gov (United States)

    Wang, Yan; Shu, Chang; Yang, Li-Ming; Yuan, Hai-Zhuan

    2018-05-01

    This paper presents an axisymmetric lattice Boltzmann flux solver (LBFS) for simulating axisymmetric multiphase flows. In the solver, the two-dimensional (2D) multiphase LBFS is applied to reconstruct macroscopic fluxes excluding axisymmetric effects. Source terms accounting for axisymmetric effects are introduced directly into the governing equations. As compared to conventional axisymmetric multiphase lattice Boltzmann (LB) method, the present solver has the kinetic feature for flux evaluation and avoids complex derivations of external forcing terms. In addition, the present solver also saves considerable computational efforts in comparison with three-dimensional (3D) computations. The capability of the proposed solver in simulating complex multiphase flows is demonstrated by studying single bubble rising in a circular tube. The obtained results compare well with the published data.

  16. Experimental validation of GADRAS's coupled neutron-photon inverse radiation transport solver

    International Nuclear Information System (INIS)

    Mattingly, John K.; Mitchell, Dean James; Harding, Lee T.

    2010-01-01

    Sandia National Laboratories has developed an inverse radiation transport solver that applies nonlinear regression to coupled neutron-photon deterministic transport models. The inverse solver uses nonlinear regression to fit a radiation transport model to gamma spectrometry and neutron multiplicity counting measurements. The subject of this paper is the experimental validation of that solver. This paper describes a series of experiments conducted with a 4.5 kg sphere of α-phase, weapons-grade plutonium. The source was measured bare and reflected by high-density polyethylene (HDPE) spherical shells with total thicknesses between 1.27 and 15.24 cm. Neutron and photon emissions from the source were measured using three instruments: a gross neutron counter, a portable neutron multiplicity counter, and a high-resolution gamma spectrometer. These measurements were used as input to the inverse radiation transport solver to evaluate the solver's ability to correctly infer the configuration of the source from its measured radiation signatures.

  17. VCODE, Ordinary Differential Equation Solver for Stiff and Non-Stiff Problems

    International Nuclear Information System (INIS)

    Cohen, Scott D.; Hindmarsh, Alan C.

    2001-01-01

    1 - Description of program or function: CVODE is a package written in ANSI standard C for solving initial value problems for ordinary differential equations. It solves both stiff and non stiff systems. In the stiff case, it includes a variety of options for treating the Jacobian of the system, including dense and band matrix solvers, and a preconditioned Krylov (iterative) solver. 2 - Method of solution: Integration is by Adams or BDF (Backward Differentiation Formula) methods, at user option. Corrector iteration is by functional iteration or Newton iteration. For the solution of linear systems within Newton iteration, users can select a dense solver, a band solver, a diagonal approximation, or a preconditioned Generalized Minimal Residual (GMRES) solver. In the dense and band cases, the user can supply a Jacobian approximation or let CVODE generate it internally. In the GMRES case, the pre-conditioner is user-supplied

  18. Minos: a SPN solver for core calculation in the DESCARTES system

    International Nuclear Information System (INIS)

    Baudron, A.M.; Lautard, J.J.

    2005-01-01

    This paper describes a new development of a neutronic core solver done in the context of a new generation neutronic reactor computational system, named DESCARTES. For performance reasons, the numerical method of the existing MINOS solver in the SAPHYR system has been reused in the new system. It is based on the mixed dual finite element approximation of the simplified transport equation. The solver takes into account assembly discontinuity coefficients (ADF) in the simplified transport equation (SPN) context. The solver has been rewritten in C++ programming language using an object oriented design. Its general architecture was reconsidered in order to improve its capability of evolution and its maintainability. Moreover, the performances of the old version have been improved mainly regarding the matrix construction time; this result improves significantly the performance of the solver in the context of industrial application requiring thermal hydraulic feedback and depletion calculations. (authors)

  19. Workload Characterization of CFD Applications Using Partial Differential Equation Solvers

    Science.gov (United States)

    Waheed, Abdul; Yan, Jerry; Saini, Subhash (Technical Monitor)

    1998-01-01

    Workload characterization is used for modeling and evaluating of computing systems at different levels of detail. We present workload characterization for a class of Computational Fluid Dynamics (CFD) applications that solve Partial Differential Equations (PDEs). This workload characterization focuses on three high performance computing platforms: SGI Origin2000, EBM SP-2, a cluster of Intel Pentium Pro bases PCs. We execute extensive measurement-based experiments on these platforms to gather statistics of system resource usage, which results in workload characterization. Our workload characterization approach yields a coarse-grain resource utilization behavior that is being applied for performance modeling and evaluation of distributed high performance metacomputing systems. In addition, this study enhances our understanding of interactions between PDE solver workloads and high performance computing platforms and is useful for tuning these applications.

  20. POSSOL, 2-D Poisson Equation Solver for Nonuniform Grid

    International Nuclear Information System (INIS)

    Orvis, W.J.

    1988-01-01

    1 - Description of program or function: POSSOL is a two-dimensional Poisson equation solver for problems with arbitrary non-uniform gridding in Cartesian coordinates. It is an adaptation of the uniform grid PWSCRT routine developed by Schwarztrauber and Sweet at the National Center for Atmospheric Research (NCAR). 2 - Method of solution: POSSOL will solve the Helmholtz equation on an arbitrary, non-uniform grid on a rectangular domain allowing only one type of boundary condition on any one side. It can also be used to handle more than one type of boundary condition on a side by means of a capacitance matrix technique. There are three types of boundary conditions that can be applied: fixed, derivative, or periodic

  1. Extending the QUDA Library with the eigCG Solver

    Energy Technology Data Exchange (ETDEWEB)

    Strelchenko, Alexei [Fermilab; Stathopoulos, Andreas [William-Mary Coll.

    2014-12-12

    While the incremental eigCG algorithm [ 1 ] is included in many LQCD software packages, its realization on GPU micro-architectures was still missing. In this session we report our experi- ence of the eigCG implementation in the QUDA library. In particular, we will focus on how to employ the mixed precision technique to accelerate solutions of large sparse linear systems with multiple right-hand sides on GPUs. Although application of mixed precision techniques is a well-known optimization approach for linear solvers, its utilization for the eigenvector com- puting within eigCG requires special consideration. We will discuss implementation aspects of the mixed precision deflation and illustrate its numerical behavior on the example of the Wilson twisted mass fermion matrix inversions

  2. Domain Decomposition Solvers for Frequency-Domain Finite Element Equations

    KAUST Repository

    Copeland, Dylan; Kolmbauer, Michael; Langer, Ulrich

    2010-01-01

    The paper is devoted to fast iterative solvers for frequency-domain finite element equations approximating linear and nonlinear parabolic initial boundary value problems with time-harmonic excitations. Switching from the time domain to the frequency domain allows us to replace the expensive time-integration procedure by the solution of a simple linear elliptic system for the amplitudes belonging to the sine- and to the cosine-excitation or a large nonlinear elliptic system for the Fourier coefficients in the linear and nonlinear case, respectively. The fast solution of the corresponding linear and nonlinear system of finite element equations is crucial for the competitiveness of this method. © 2011 Springer-Verlag Berlin Heidelberg.

  3. Domain Decomposition Solvers for Frequency-Domain Finite Element Equations

    KAUST Repository

    Copeland, Dylan

    2010-10-05

    The paper is devoted to fast iterative solvers for frequency-domain finite element equations approximating linear and nonlinear parabolic initial boundary value problems with time-harmonic excitations. Switching from the time domain to the frequency domain allows us to replace the expensive time-integration procedure by the solution of a simple linear elliptic system for the amplitudes belonging to the sine- and to the cosine-excitation or a large nonlinear elliptic system for the Fourier coefficients in the linear and nonlinear case, respectively. The fast solution of the corresponding linear and nonlinear system of finite element equations is crucial for the competitiveness of this method. © 2011 Springer-Verlag Berlin Heidelberg.

  4. Diffusion of Zonal Variables Using Node-Centered Diffusion Solver

    Energy Technology Data Exchange (ETDEWEB)

    Yang, T B

    2007-08-06

    Tom Kaiser [1] has done some preliminary work to use the node-centered diffusion solver (originally developed by T. Palmer [2]) in Kull for diffusion of zonal variables such as electron temperature. To avoid numerical diffusion, Tom used a scheme developed by Shestakov et al. [3] and found their scheme could, in the vicinity of steep gradients, decouple nearest-neighbor zonal sub-meshes leading to 'alternating-zone' (red-black mode) errors. Tom extended their scheme to couple the sub-meshes with appropriate chosen artificial diffusion and thereby solved the 'alternating-zone' problem. Because the choice of the artificial diffusion coefficient could be very delicate, it is desirable to use a scheme that does not require the artificial diffusion but still able to avoid both numerical diffusion and the 'alternating-zone' problem. In this document we present such a scheme.

  5. A high order solver for the unbounded Poisson equation

    DEFF Research Database (Denmark)

    Hejlesen, Mads Mølholm; Rasmussen, Johannes Tophøj; Chatelain, Philippe

    2013-01-01

    . The method is extended to directly solve the derivatives of the solution to Poissonʼs equation. In this way differential operators such as the divergence or curl of the solution field can be solved to the same high order convergence without additional computational effort. The method, is applied......A high order converging Poisson solver is presented, based on the Greenʼs function solution to Poissonʼs equation subject to free-space boundary conditions. The high order convergence is achieved by formulating regularised integration kernels, analogous to a smoothing of the solution field...... and validated, however not restricted, to the equations of fluid mechanics, and can be used in many applications to solve Poissonʼs equation on a rectangular unbounded domain....

  6. A General Symbolic PDE Solver Generator: Beyond Explicit Schemes

    Directory of Open Access Journals (Sweden)

    K. Sheshadri

    2003-01-01

    Full Text Available This paper presents an extension of our Mathematica- and MathCode-based symbolic-numeric framework for solving a variety of partial differential equation (PDE problems. The main features of our earlier work, which implemented explicit finite-difference schemes, include the ability to handle (1 arbitrary number of dependent variables, (2 arbitrary dimensionality, and (3 arbitrary geometry, as well as (4 developing finite-difference schemes to any desired order of approximation. In the present paper, extensions of this framework to implicit schemes and the method of lines are discussed. While C++ code is generated, using the MathCode system for the implicit method, Modelica code is generated for the method of lines. The latter provides a preliminary PDE support for the Modelica language. Examples illustrating the various aspects of the solver generator are presented.

  7. GPU accelerated FDTD solver and its application in MRI.

    Science.gov (United States)

    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.

  8. Visualising magnetic fields numerical equation solvers in action

    CERN Document Server

    Beeteson, John Stuart

    2001-01-01

    Visualizing Magnetic Fields: Numerical Equation Solvers in Action provides a complete description of the theory behind a new technique, a detailed discussion of the ways of solving the equations (including a software visualization of the solution algorithms), the application software itself, and the full source code. Most importantly, there is a succinct, easy-to-follow description of each procedure in the code.The physicist Michael Faraday said that the study of magnetic lines of force was greatly influential in leading him to formulate many of those concepts that are now so fundamental to our modern world, proving to him their "great utility as well as fertility." Michael Faraday could only visualize these lines in his mind's eye and, even with modern computers to help us, it has been very expensive and time consuming to plot lines of force in magnetic fields

  9. Incompressible SPH (ISPH) with fast Poisson solver on a GPU

    Science.gov (United States)

    Chow, Alex D.; Rogers, Benedict D.; Lind, Steven J.; Stansby, Peter K.

    2018-05-01

    This paper presents a fast incompressible SPH (ISPH) solver implemented to run entirely on a graphics processing unit (GPU) capable of simulating several millions of particles in three dimensions on a single GPU. The ISPH algorithm is implemented by converting the highly optimised open-source weakly-compressible SPH (WCSPH) code DualSPHysics to run ISPH on the GPU, combining it with the open-source linear algebra library ViennaCL for fast solutions of the pressure Poisson equation (PPE). Several challenges are addressed with this research: constructing a PPE matrix every timestep on the GPU for moving particles, optimising the limited GPU memory, and exploiting fast matrix solvers. The ISPH pressure projection algorithm is implemented as 4 separate stages, each with a particle sweep, including an algorithm for the population of the PPE matrix suitable for the GPU, and mixed precision storage methods. An accurate and robust ISPH boundary condition ideal for parallel processing is also established by adapting an existing WCSPH boundary condition for ISPH. A variety of validation cases are presented: an impulsively started plate, incompressible flow around a moving square in a box, and dambreaks (2-D and 3-D) which demonstrate the accuracy, flexibility, and speed of the methodology. Fragmentation of the free surface is shown to influence the performance of matrix preconditioners and therefore the PPE matrix solution time. The Jacobi preconditioner demonstrates robustness and reliability in the presence of fragmented flows. For a dambreak simulation, GPU speed ups demonstrate up to 10-18 times and 1.1-4.5 times compared to single-threaded and 16-threaded CPU run times respectively.

  10. Domain decomposed preconditioners with Krylov subspace methods as subdomain solvers

    Energy Technology Data Exchange (ETDEWEB)

    Pernice, M. [Univ. of Utah, Salt Lake City, UT (United States)

    1994-12-31

    Domain decomposed preconditioners for nonsymmetric partial differential equations typically require the solution of problems on the subdomains. Most implementations employ exact solvers to obtain these solutions. Consequently work and storage requirements for the subdomain problems grow rapidly with the size of the subdomain problems. Subdomain solves constitute the single largest computational cost of a domain decomposed preconditioner, and improving the efficiency of this phase of the computation will have a significant impact on the performance of the overall method. The small local memory available on the nodes of most message-passing multicomputers motivates consideration of the use of an iterative method for solving subdomain problems. For large-scale systems of equations that are derived from three-dimensional problems, memory considerations alone may dictate the need for using iterative methods for the subdomain problems. In addition to reduced storage requirements, use of an iterative solver on the subdomains allows flexibility in specifying the accuracy of the subdomain solutions. Substantial savings in solution time is possible if the quality of the domain decomposed preconditioner is not degraded too much by relaxing the accuracy of the subdomain solutions. While some work in this direction has been conducted for symmetric problems, similar studies for nonsymmetric problems appear not to have been pursued. This work represents a first step in this direction, and explores the effectiveness of performing subdomain solves using several transpose-free Krylov subspace methods, GMRES, transpose-free QMR, CGS, and a smoothed version of CGS. Depending on the difficulty of the subdomain problem and the convergence tolerance used, a reduction in solution time is possible in addition to the reduced memory requirements. The domain decomposed preconditioner is a Schur complement method in which the interface operators are approximated using interface probing.

  11. Implementation of density-based solver for all speeds in the framework of OpenFOAM

    Science.gov (United States)

    Shen, Chun; Sun, Fengxian; Xia, Xinlin

    2014-10-01

    In the framework of open source CFD code OpenFOAM, a density-based solver for all speeds flow field is developed. In this solver the preconditioned all speeds AUSM+(P) scheme is adopted and the dual time scheme is implemented to complete the unsteady process. Parallel computation could be implemented to accelerate the solving process. Different interface reconstruction algorithms are implemented, and their accuracy with respect to convection is compared. Three benchmark tests of lid-driven cavity flow, flow crossing over a bump, and flow over a forward-facing step are presented to show the accuracy of the AUSM+(P) solver for low-speed incompressible flow, transonic flow, and supersonic/hypersonic flow. Firstly, for the lid driven cavity flow, the computational results obtained by different interface reconstruction algorithms are compared. It is indicated that the one dimensional reconstruction scheme adopted in this solver possesses high accuracy and the solver developed in this paper can effectively catch the features of low incompressible flow. Then via the test cases regarding the flow crossing over bump and over forward step, the ability to capture characteristics of the transonic and supersonic/hypersonic flows are confirmed. The forward-facing step proves to be the most challenging for the preconditioned solvers with and without the dual time scheme. Nonetheless, the solvers described in this paper reproduce the main features of this flow, including the evolution of the initial transient.

  12. Acceleration of FDTD mode solver by high-performance computing techniques.

    Science.gov (United States)

    Han, Lin; Xi, Yanping; Huang, Wei-Ping

    2010-06-21

    A two-dimensional (2D) compact finite-difference time-domain (FDTD) mode solver is developed based on wave equation formalism in combination with the matrix pencil method (MPM). The method is validated for calculation of both real guided and complex leaky modes of typical optical waveguides against the bench-mark finite-difference (FD) eigen mode solver. By taking advantage of the inherent parallel nature of the FDTD algorithm, the mode solver is implemented on graphics processing units (GPUs) using the compute unified device architecture (CUDA). It is demonstrated that the high-performance computing technique leads to significant acceleration of the FDTD mode solver with more than 30 times improvement in computational efficiency in comparison with the conventional FDTD mode solver running on CPU of a standard desktop computer. The computational efficiency of the accelerated FDTD method is in the same order of magnitude of the standard finite-difference eigen mode solver and yet require much less memory (e.g., less than 10%). Therefore, the new method may serve as an efficient, accurate and robust tool for mode calculation of optical waveguides even when the conventional eigen value mode solvers are no longer applicable due to memory limitation.

  13. The impact of improved sparse linear solvers on industrial engineering applications

    Energy Technology Data Exchange (ETDEWEB)

    Heroux, M. [Cray Research, Inc., Eagan, MN (United States); Baddourah, M.; Poole, E.L.; Yang, Chao Wu

    1996-12-31

    There are usually many factors that ultimately determine the quality of computer simulation for engineering applications. Some of the most important are the quality of the analytical model and approximation scheme, the accuracy of the input data and the capability of the computing resources. However, in many engineering applications the characteristics of the sparse linear solver are the key factors in determining how complex a problem a given application code can solve. Therefore, the advent of a dramatically improved solver often brings with it dramatic improvements in our ability to do accurate and cost effective computer simulations. In this presentation we discuss the current status of sparse iterative and direct solvers in several key industrial CFD and structures codes, and show the impact that recent advances in linear solvers have made on both our ability to perform challenging simulations and the cost of those simulations. We also present some of the current challenges we have and the constraints we face in trying to improve these solvers. Finally, we discuss future requirements for sparse linear solvers on high performance architectures and try to indicate the opportunities that exist if we can develop even more improvements in linear solver capabilities.

  14. Fast linear solver for radiative transport equation with multiple right hand sides in diffuse optical tomography

    International Nuclear Information System (INIS)

    Jia, Jingfei; Kim, Hyun K.; Hielscher, Andreas H.

    2015-01-01

    It is well known that radiative transfer equation (RTE) provides more accurate tomographic results than its diffusion approximation (DA). However, RTE-based tomographic reconstruction codes have limited applicability in practice due to their high computational cost. In this article, we propose a new efficient method for solving the RTE forward problem with multiple light sources in an all-at-once manner instead of solving it for each source separately. To this end, we introduce here a novel linear solver called block biconjugate gradient stabilized method (block BiCGStab) that makes full use of the shared information between different right hand sides to accelerate solution convergence. Two parallelized block BiCGStab methods are proposed for additional acceleration under limited threads situation. We evaluate the performance of this algorithm with numerical simulation studies involving the Delta–Eddington approximation to the scattering phase function. The results show that the single threading block RTE solver proposed here reduces computation time by a factor of 1.5–3 as compared to the traditional sequential solution method and the parallel block solver by a factor of 1.5 as compared to the traditional parallel sequential method. This block linear solver is, moreover, independent of discretization schemes and preconditioners used; thus further acceleration and higher accuracy can be expected when combined with other existing discretization schemes or preconditioners. - Highlights: • We solve the multiple-right-hand-side problem in DOT with a block BiCGStab method. • We examine the CPU times of the block solver and the traditional sequential solver. • The block solver is faster than the sequential solver by a factor of 1.5–3.0. • Multi-threading block solvers give additional speedup under limited threads situation.

  15. A parallel direct solver for the self-adaptive hp Finite Element Method

    KAUST Repository

    Paszyński, Maciej R.

    2010-03-01

    In this paper we present a new parallel multi-frontal direct solver, dedicated for the hp Finite Element Method (hp-FEM). The self-adaptive hp-FEM generates in a fully automatic mode, a sequence of hp-meshes delivering exponential convergence of the error with respect to the number of degrees of freedom (d.o.f.) as well as the CPU time, by performing a sequence of hp refinements starting from an arbitrary initial mesh. The solver constructs an initial elimination tree for an arbitrary initial mesh, and expands the elimination tree each time the mesh is refined. This allows us to keep track of the order of elimination for the solver. The solver also minimizes the memory usage, by de-allocating partial LU factorizations computed during the elimination stage of the solver, and recomputes them for the backward substitution stage, by utilizing only about 10% of the computational time necessary for the original computations. The solver has been tested on 3D Direct Current (DC) borehole resistivity measurement simulations problems. We measure the execution time and memory usage of the solver over a large regular mesh with 1.5 million degrees of freedom as well as on the highly non-regular mesh, generated by the self-adaptive h p-FEM, with finite elements of various sizes and polynomial orders of approximation varying from p = 1 to p = 9. From the presented experiments it follows that the parallel solver scales well up to the maximum number of utilized processors. The limit for the solver scalability is the maximum sequential part of the algorithm: the computations of the partial LU factorizations over the longest path, coming from the root of the elimination tree down to the deepest leaf. © 2009 Elsevier Inc. All rights reserved.

  16. Beam-beam interaction and Pacman effects in the SSC with random nonlinear multipoles

    International Nuclear Information System (INIS)

    Goderre, G.P.; Ohnuma, S.

    1988-01-01

    In order to find the combined effects of beam-beam interaction (head-on and long-range) and random nonlinear multipoles in dipole magnets, transverse tunes and smears have been calculated as a function of oscillation amplitudes. Two types of particles, ''regular'' and ''Pacman,'' have been investigated using a modified version of tracking code TEAPOT. Regular particles experience beam-beam interactions in all four interaction regions (IR's), both head-on and long range, while pacman particles interact with bunches of the other beam in one medium-beta and one low-beta IR's only. The model for the beam-beam interaction is of weak-strong type and the strong beam is assumed to have a round Gaussian charge distribution. Furthermore, it is assumed that the vertical closed orbit deviation arising from the finite crossing angle of 70 μrad is perfectly compensated for regular particles. The same compensation applied to pacman particles creates a closed orbit distortion. Linear tunes are adjusted for regular particles to the design values but there are no nonlinear corrections except for chromaticity correcting sextupoles in two families. Results obtained in this study do not show any reduction of dynamic or linear aperture for pacman particles but some doubts exist regarding the validity of defining the linear aperture from the smear alone. Preliminary results are given for regular particles when (Δp/p) is modulated by the synchrotron oscillation. For these, fifty oscillations corresponding to 26,350 revolutions have been tracked. A very slow increase in the horizontal amplitude, /approximately/4 /times/ 10/sup /minus/4//oscillation (relative), is a possibility but this should be confirmed by trackings of larger number of revolutions. 11 refs., 18 figs., 2 tabs

  17. 1+3 covariant cosmic microwave background anisotropies I: Algebraic relations for mode and multipole expansions

    International Nuclear Information System (INIS)

    Gebbie, Tim; Ellis, G.F.R.

    2000-01-01

    This is the first of a series of papers systematically extending a 1+3 covariant and gauge-invariant treatment of kinetic theory in curved space-times to a treatment of cosmic microwave background temperature anisotropies arising from inhomogeneities in the early universe. The present paper deals with algebraic issues, both generically and in the context of models linearised about Robertson-Walker geometries. The approach represents radiation anisotropies by projected symmetric and trace-free tensors. The angular correlation functions for the mode coefficients are found in terms of these quantities, following the Wilson-Silk approach, but derived and dealt with in 1+3 covariant and gauge-invariant form. The covariant multipole and mode-expanded angular correlation functions are related to the usual treatments in the literature. The 1+3 covariant and gauge-invariant mode expansion is related to the coordinate approach by linking the Legendre functions to the projected symmetric trace-free representation, using a covariant addition theorem for the tensors to generate the Legendre polynomial recursion relation. This paper lays the foundation for further papers in the series, which use this formalism in a covariant and gauge-invariant approach to developing solutions of the Boltzmann and Liouville equations for the cosmic microwave background before and after decoupling, thus providing a unified covariant and gauge-invariant derivation of the variety of approaches to cosmic microwave background anisotropies in the current literature, as well as a basis for extension of the theory to include nonlinearities

  18. A performance model for the communication in fast multipole methods on high-performance computing platforms

    KAUST Repository

    Ibeid, Huda

    2016-03-04

    Exascale systems are predicted to have approximately 1 billion cores, assuming gigahertz cores. Limitations on affordable network topologies for distributed memory systems of such massive scale bring new challenges to the currently dominant parallel programing model. Currently, there are many efforts to evaluate the hardware and software bottlenecks of exascale designs. It is therefore of interest to model application performance and to understand what changes need to be made to ensure extrapolated scalability. The fast multipole method (FMM) was originally developed for accelerating N-body problems in astrophysics and molecular dynamics but has recently been extended to a wider range of problems. Its high arithmetic intensity combined with its linear complexity and asynchronous communication patterns make it a promising algorithm for exascale systems. In this paper, we discuss the challenges for FMM on current parallel computers and future exascale architectures, with a focus on internode communication. We focus on the communication part only; the efficiency of the computational kernels are beyond the scope of the present study. We develop a performance model that considers the communication patterns of the FMM and observe a good match between our model and the actual communication time on four high-performance computing (HPC) systems, when latency, bandwidth, network topology, and multicore penalties are all taken into account. To our knowledge, this is the first formal characterization of internode communication in FMM that validates the model against actual measurements of communication time. The ultimate communication model is predictive in an absolute sense; however, on complex systems, this objective is often out of reach or of a difficulty out of proportion to its benefit when there exists a simpler model that is inexpensive and sufficient to guide coding decisions leading to improved scaling. The current model provides such guidance.

  19. Seismic equivalents of volcanic jet scaling laws and multipoles in acoustics

    Science.gov (United States)

    Haney, Matthew M.; Matoza, Robin S.; Fee, David; Aldridge, David F.

    2018-04-01

    We establish analogies between equivalent source theory in seismology (moment-tensor and single-force sources) and acoustics (monopoles, dipoles and quadrupoles) in the context of volcanic eruption signals. Although infrasound (acoustic waves volcanic eruptions may be more complex than a simple monopole, dipole or quadrupole assumption, these elementary acoustic sources are a logical place to begin exploring relations with seismic sources. By considering the radiated power of a harmonic force source at the surface of an elastic half-space, we show that a volcanic jet or plume modelled as a seismic force has similar scaling with respect to eruption parameters (e.g. exit velocity and vent area) as an acoustic dipole. We support this by demonstrating, from first principles, a fundamental relationship that ties together explosion, torque and force sources in seismology and highlights the underlying dipole nature of seismic forces. This forges a connection between the multipole expansion of equivalent sources in acoustics and the use of forces and moments as equivalent sources in seismology. We further show that volcanic infrasound monopole and quadrupole sources exhibit scalings similar to seismicity radiated by volume injection and moment sources, respectively. We describe a scaling theory for seismic tremor during volcanic eruptions that agrees with observations showing a linear relation between radiated power of tremor and eruption rate. Volcanic tremor over the first 17 hr of the 2016 eruption at Pavlof Volcano, Alaska, obeyed the linear relation. Subsequent tremor during the main phase of the eruption did not obey the linear relation and demonstrates that volcanic eruption tremor can exhibit other scalings even during the same eruption.

  20. Robust large-scale parallel nonlinear solvers for simulations.

    Energy Technology Data Exchange (ETDEWEB)

    Bader, Brett William; Pawlowski, Roger Patrick; Kolda, Tamara Gibson (Sandia National Laboratories, Livermore, CA)

    2005-11-01

    This report documents research to develop robust and efficient solution techniques for solving large-scale systems of nonlinear equations. The most widely used method for solving systems of nonlinear equations is Newton's method. While much research has been devoted to augmenting Newton-based solvers (usually with globalization techniques), little has been devoted to exploring the application of different models. Our research has been directed at evaluating techniques using different models than Newton's method: a lower order model, Broyden's method, and a higher order model, the tensor method. We have developed large-scale versions of each of these models and have demonstrated their use in important applications at Sandia. Broyden's method replaces the Jacobian with an approximation, allowing codes that cannot evaluate a Jacobian or have an inaccurate Jacobian to converge to a solution. Limited-memory methods, which have been successful in optimization, allow us to extend this approach to large-scale problems. We compare the robustness and efficiency of Newton's method, modified Newton's method, Jacobian-free Newton-Krylov method, and our limited-memory Broyden method. Comparisons are carried out for large-scale applications of fluid flow simulations and electronic circuit simulations. Results show that, in cases where the Jacobian was inaccurate or could not be computed, Broyden's method converged in some cases where Newton's method failed to converge. We identify conditions where Broyden's method can be more efficient than Newton's method. We also present modifications to a large-scale tensor method, originally proposed by Bouaricha, for greater efficiency, better robustness, and wider applicability. Tensor methods are an alternative to Newton-based methods and are based on computing a step based on a local quadratic model rather than a linear model. The advantage of Bouaricha's method is that it can use any

  1. Development and validation of a local time stepping-based PaSR solver for combustion and radiation modeling

    DEFF Research Database (Denmark)

    Pang, Kar Mun; Ivarsson, Anders; Haider, Sajjad

    2013-01-01

    In the current work, a local time stepping (LTS) solver for the modeling of combustion, radiative heat transfer and soot formation is developed and validated. This is achieved using an open source computational fluid dynamics code, OpenFOAM. Akin to the solver provided in default assembly i...... library in the edcSimpleFoam solver which was introduced during the 6th OpenFOAM workshop is modified and coupled with the current solver. One of the main amendments made is the integration of soot radiation submodel since this is significant in rich flames where soot particles are formed. The new solver...

  2. Surface integral formulation of Maxwell's equations for simulation of non-destructive testing by eddy currents. Preliminary study on the implementation of the fast multipole method; Formulation integrale surfacique des equations de Maxwell pour la simulation de controles non destructifs par courant de Foucault. Etude preliminaire a la mise en oeuvre de la methode multipole rapide.

    Energy Technology Data Exchange (ETDEWEB)

    Lim, T.

    2011-04-28

    To simulate numerically a non-destructive by eddy current testing (NDT-CF), the sensor response can be modeled through a semi-analytical approach by volume integral equations. Faster than the finite element method, this approach is however restricted to the study of plane or cylindrical parts (without taking into account the edge effects) because of the complexity of the expression of the dyadic Green function for more general configurations. However, there is an industrial demand to extend the capabilities of the CF model in complex configurations (deformed plates, edges effects...). We were thus brought to formulate the electromagnetic problem differently, by setting ourselves the goal of maintaining a semi-analytical approach. The surface integral equation (SIE) expresses the volume problem by an equivalent transmission one at the interfaces (2D) between homogeneous sub-domains. This problem is approached by a linear system (by the method of moments), whose number of unknowns is reduced due to the nature of the surfacic mesh. Therefore, this system can be solved by a direct solver for small configurations. That enabled us to treat several various positions of the sensor for only one inversion of the impedance matrix. The numerical results obtained using this formulation involve plates with consideration of edge effects such as edge and corner. They are consistent with results obtained by the finite element method. For larger configurations, we conducted a preliminary study for the adaptation of an acceleration method of the matrix vector product involved in an iterative solver (fast multipole method or FMM) to define the conditions under which the FMM calculation works correctly (accuracy, convergence...) in the NDT's domain. A special attention has been given to the choice of basis functions (which have to satisfy an Hdiv conforming property) and on the evaluation of near interactions (which are weakly singular). (author) [French] Pour simuler

  3. Multipole decomposition analysis of the 27Al, 90Zr, 208Pb(p, n) reactions at 295 MeV

    International Nuclear Information System (INIS)

    Wakasa, T.; Greenfield, M.B.; Koori, N.; Okihana, A.; Hatanaka, K.

    1996-01-01

    Differential cross sections at θ lab between 0 and 15 and the polarization transfer D NN at zero degrees for the 27 Al, 90 Zr, 208 Pb(p,n) reactions are measured at a bombarding energy of 295 MeV. A multipole decomposition (MD) technique is applied to extract L=0, L=1, and L≥2 contributions to the cross sections. The summed Gamow-Teller strength B(GT) is compared with shell-model calculations for the 27 Al(p,n) and 90 Zr(p,n) reactions. The usefulness of the polarization transfer observable in the MD analysis is discussed. (orig.)

  4. E2,M1 multipole mixing ratios in even-even nuclei, 58< or =A< or =150

    International Nuclear Information System (INIS)

    Krane, K.S.

    1977-01-01

    A survey is presented of E2,M1 multipole mixing ratios of gamma-ray transitions in even-even nuclei in the mass range 58< or =A< or =150. Angular distribution and correlation data from the literature are analyzed in terms of a consistent choice of the phase relationship between the E2 and M1 matrix elements. A set of recommended values of the mixing ratios is included based on averages of results from various studies. The survey includes data available in the literature up to December 1976

  5. Verification of continuum drift kinetic equation solvers in NIMROD

    Energy Technology Data Exchange (ETDEWEB)

    Held, E. D.; Ji, J.-Y. [Utah State University, Logan, Utah 84322-4415 (United States); Kruger, S. E. [Tech-X Corporation, Boulder, Colorado 80303 (United States); Belli, E. A. [General Atomics, San Diego, California 92186-5608 (United States); Lyons, B. C. [Program in Plasma Physics, Princeton University, Princeton, New Jersey 08543-0451 (United States)

    2015-03-15

    Verification of continuum solutions to the electron and ion drift kinetic equations (DKEs) in NIMROD [C. R. Sovinec et al., J. Comp. Phys. 195, 355 (2004)] is demonstrated through comparison with several neoclassical transport codes, most notably NEO [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)]. The DKE solutions use NIMROD's spatial representation, 2D finite-elements in the poloidal plane and a 1D Fourier expansion in toroidal angle. For 2D velocity space, a novel 1D expansion in finite elements is applied for the pitch angle dependence and a collocation grid is used for the normalized speed coordinate. The full, linearized Coulomb collision operator is kept and shown to be important for obtaining quantitative results. Bootstrap currents, parallel ion flows, and radial particle and heat fluxes show quantitative agreement between NIMROD and NEO for a variety of tokamak equilibria. In addition, velocity space distribution function contours for ions and electrons show nearly identical detailed structure and agree quantitatively. A Θ-centered, implicit time discretization and a block-preconditioned, iterative linear algebra solver provide efficient electron and ion DKE solutions that ultimately will be used to obtain closures for NIMROD's evolving fluid model.

  6. Shared memory parallelism for 3D cartesian discrete ordinates solver

    International Nuclear Information System (INIS)

    Moustafa, S.; Dutka-Malen, I.; Plagne, L.; Poncot, A.; Ramet, P.

    2013-01-01

    This paper describes the design and the performance of DOMINO, a 3D Cartesian SN solver that implements two nested levels of parallelism (multi-core + SIMD - Single Instruction on Multiple Data) on shared memory computation nodes. DOMINO is written in C++, a multi-paradigm programming language that enables the use of powerful and generic parallel programming tools such as Intel TBB and Eigen. These two libraries allow us to combine multi-thread parallelism with vector operations in an efficient and yet portable way. As a result, DOMINO can exploit the full power of modern multi-core processors and is able to tackle very large simulations, that usually require large HPC clusters, using a single computing node. For example, DOMINO solves a 3D full core PWR eigenvalue problem involving 26 energy groups, 288 angular directions (S16), 46*10 6 spatial cells and 1*10 12 DoFs within 11 hours on a single 32-core SMP node. This represents a sustained performance of 235 GFlops and 40.74% of the SMP node peak performance for the DOMINO sweep implementation. The very high Flops/Watt ratio of DOMINO makes it a very interesting building block for a future many-nodes nuclear simulation tool. (authors)

  7. Parallelization of elliptic solver for solving 1D Boussinesq model

    Science.gov (United States)

    Tarwidi, D.; Adytia, D.

    2018-03-01

    In this paper, a parallel implementation of an elliptic solver in solving 1D Boussinesq model is presented. Numerical solution of Boussinesq model is obtained by implementing a staggered grid scheme to continuity, momentum, and elliptic equation of Boussinesq model. Tridiagonal system emerging from numerical scheme of elliptic equation is solved by cyclic reduction algorithm. The parallel implementation of cyclic reduction is executed on multicore processors with shared memory architectures using OpenMP. To measure the performance of parallel program, large number of grids is varied from 28 to 214. Two test cases of numerical experiment, i.e. propagation of solitary and standing wave, are proposed to evaluate the parallel program. The numerical results are verified with analytical solution of solitary and standing wave. The best speedup of solitary and standing wave test cases is about 2.07 with 214 of grids and 1.86 with 213 of grids, respectively, which are executed by using 8 threads. Moreover, the best efficiency of parallel program is 76.2% and 73.5% for solitary and standing wave test cases, respectively.

  8. Development and acceleration of unstructured mesh-based cfd solver

    Science.gov (United States)

    Emelyanov, V.; Karpenko, A.; Volkov, K.

    2017-06-01

    The study was undertaken as part of a larger effort to establish a common computational fluid dynamics (CFD) code for simulation of internal and external flows and involves some basic validation studies. The governing equations are solved with ¦nite volume code on unstructured meshes. The computational procedure involves reconstruction of the solution in each control volume and extrapolation of the unknowns to find the flow variables on the faces of control volume, solution of Riemann problem for each face of the control volume, and evolution of the time step. The nonlinear CFD solver works in an explicit time-marching fashion, based on a three-step Runge-Kutta stepping procedure. Convergence to a steady state is accelerated by the use of geometric technique and by the application of Jacobi preconditioning for high-speed flows, with a separate low Mach number preconditioning method for use with low-speed flows. The CFD code is implemented on graphics processing units (GPUs). Speedup of solution on GPUs with respect to solution on central processing units (CPU) is compared with the use of different meshes and different methods of distribution of input data into blocks. The results obtained provide promising perspective for designing a GPU-based software framework for applications in CFD.

  9. Advanced features of the fault tree solver FTREX

    International Nuclear Information System (INIS)

    Jung, Woo Sik; Han, Sang Hoon; Ha, Jae Joo

    2005-01-01

    This paper presents advanced features of a fault tree solver FTREX (Fault Tree Reliability Evaluation eXpert). Fault tree analysis is one of the most commonly used methods for the safety analysis of industrial systems especially for the probabilistic safety analysis (PSA) of nuclear power plants. Fault trees are solved by the classical Boolean algebra, conventional Binary Decision Diagram (BDD) algorithm, coherent BDD algorithm, and Bayesian networks. FTREX could optionally solve fault trees by the conventional BDD algorithm or the coherent BDD algorithm and could convert the fault trees into the form of the Bayesian networks. The algorithm based on the classical Boolean algebra solves a fault tree and generates MCSs. The conventional BDD algorithm generates a BDD structure of the top event and calculates the exact top event probability. The BDD structure is a factorized form of the prime implicants. The MCSs of the top event could be extracted by reducing the prime implicants in the BDD structure. The coherent BDD algorithm is developed to overcome the shortcomings of the conventional BDD algorithm such as the huge memory requirements and a long run time

  10. Domain decomposition methods for core calculations using the MINOS solver

    International Nuclear Information System (INIS)

    Guerin, P.; Baudron, A. M.; Lautard, J. J.

    2007-01-01

    Cell by cell homogenized transport calculations of an entire nuclear reactor core are currently too expensive for industrial applications, even if a simplified transport (SPn) approximation is used. In order to take advantage of parallel computers, we propose here two domain decomposition methods using the mixed dual finite element solver MINOS. The first one is a modal synthesis method on overlapping sub-domains: several Eigenmodes solutions of a local problem on each sub-domain are taken as basis functions used for the resolution of the global problem on the whole domain. The second one is an iterative method based on non-overlapping domain decomposition with Robin interface conditions. At each iteration, we solve the problem on each sub-domain with the interface conditions given by the solutions on the close sub-domains estimated at the previous iteration. For these two methods, we give numerical results which demonstrate their accuracy and their efficiency for the diffusion model on realistic 2D and 3D cores. (authors)

  11. A generalized Poisson solver for first-principles device simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bani-Hashemian, Mohammad Hossein; VandeVondele, Joost, E-mail: joost.vandevondele@mat.ethz.ch [Nanoscale Simulations, ETH Zürich, 8093 Zürich (Switzerland); Brück, Sascha; Luisier, Mathieu [Integrated Systems Laboratory, ETH Zürich, 8092 Zürich (Switzerland)

    2016-01-28

    Electronic structure calculations of atomistic systems based on density functional theory involve solving the Poisson equation. In this paper, we present a plane-wave based algorithm for solving the generalized Poisson equation subject to periodic or homogeneous Neumann conditions on the boundaries of the simulation cell and Dirichlet type conditions imposed at arbitrary subdomains. In this way, source, drain, and gate voltages can be imposed across atomistic models of electronic devices. Dirichlet conditions are enforced as constraints in a variational framework giving rise to a saddle point problem. The resulting system of equations is then solved using a stationary iterative method in which the generalized Poisson operator is preconditioned with the standard Laplace operator. The solver can make use of any sufficiently smooth function modelling the dielectric constant, including density dependent dielectric continuum models. For all the boundary conditions, consistent derivatives are available and molecular dynamics simulations can be performed. The convergence behaviour of the scheme is investigated and its capabilities are demonstrated.

  12. Parallelizable approximate solvers for recursions arising in preconditioning

    Energy Technology Data Exchange (ETDEWEB)

    Shapira, Y. [Israel Inst. of Technology, Haifa (Israel)

    1996-12-31

    For the recursions used in the Modified Incomplete LU (MILU) preconditioner, namely, the incomplete decomposition, forward elimination and back substitution processes, a parallelizable approximate solver is presented. The present analysis shows that the solutions of the recursions depend only weakly on their initial conditions and may be interpreted to indicate that the inexact solution is close, in some sense, to the exact one. The method is based on a domain decomposition approach, suitable for parallel implementations with message passing architectures. It requires a fixed number of communication steps per preconditioned iteration, independently of the number of subdomains or the size of the problem. The overlapping subdomains are either cubes (suitable for mesh-connected arrays of processors) or constructed by the data-flow rule of the recursions (suitable for line-connected arrays with possibly SIMD or vector processors). Numerical examples show that, in both cases, the overhead in the number of iterations required for convergence of the preconditioned iteration is small relatively to the speed-up gained.

  13. Solving very large scattering problems using a parallel PWTD-enhanced surface integral equation solver

    KAUST Repository

    Liu, Yang; Bagci, Hakan; Michielssen, Eric

    2013-01-01

    numbers of temporal and spatial basis functions discretizing the current [Shanker et al., IEEE Trans. Antennas Propag., 51, 628-641, 2003]. In the past, serial versions of these solvers have been successfully applied to the analysis of scattering from

  14. Hybrid direct and iterative solvers for h refined grids with singularities

    KAUST Repository

    Paszyński, Maciej R.

    2015-04-27

    This paper describes a hybrid direct and iterative solver for two and three dimensional h adaptive grids with point singularities. The point singularities are eliminated by using a sequential linear computational cost solver O(N) on CPU [1]. The remaining Schur complements are submitted to incomplete LU preconditioned conjugated gradient (ILUPCG) iterative solver. The approach is compared to the standard algorithm performing static condensation over the entire mesh and executing the ILUPCG algorithm on top of it. The hybrid solver is applied for two or three dimensional grids automatically h refined towards point or edge singularities. The automatic refinement is based on the relative error estimations between the coarse and fine mesh solutions [2], and the optimal refinements are selected using the projection based interpolation. The computational mesh is partitioned into sub-meshes with local point and edge singularities separated. This is done by using the following greedy algorithm.

  15. Advanced field-solver techniques for RC extraction of integrated circuits

    CERN Document Server

    Yu, Wenjian

    2014-01-01

    Resistance and capacitance (RC) extraction is an essential step in modeling the interconnection wires and substrate coupling effect in nanometer-technology integrated circuits (IC). The field-solver techniques for RC extraction guarantee the accuracy of modeling, and are becoming increasingly important in meeting the demand for accurate modeling and simulation of VLSI designs. Advanced Field-Solver Techniques for RC Extraction of Integrated Circuits presents a systematic introduction to, and treatment of, the key field-solver methods for RC extraction of VLSI interconnects and substrate coupling in mixed-signal ICs. Various field-solver techniques are explained in detail, with real-world examples to illustrate the advantages and disadvantages of each algorithm. This book will benefit graduate students and researchers in the field of electrical and computer engineering, as well as engineers working in the IC design and design automation industries. Dr. Wenjian Yu is an Associate Professor at the Department of ...

  16. FATCOP: A Fault Tolerant Condor-PVM Mixed Integer Program Solver

    National Research Council Canada - National Science Library

    Chen, Qun

    1999-01-01

    We describe FATCOP, a new parallel mixed integer program solver written in PVM. The implementation uses the Condor resource management system to provide a virtual machine composed of otherwise idle computers...

  17. An Investigation of the Performance of the Colored Gauss-Seidel Solver on CPU and GPU

    International Nuclear Information System (INIS)

    Yoon, Jong Seon; Choi, Hyoung Gwon; Jeon, Byoung Jin

    2017-01-01

    The performance of the colored Gauss–Seidel solver on CPU and GPU was investigated for the two- and three-dimensional heat conduction problems by using different mesh sizes. The heat conduction equation was discretized by the finite difference method and finite element method. The CPU yielded good performance for small problems but deteriorated when the total memory required for computing was larger than the cache memory for large problems. In contrast, the GPU performed better as the mesh size increased because of the latency hiding technique. Further, GPU computation by the colored Gauss–Siedel solver was approximately 7 times that by the single CPU. Furthermore, the colored Gauss–Seidel solver was found to be approximately twice that of the Jacobi solver when parallel computing was conducted on the GPU.

  18. Graph Grammar-Based Multi-Frontal Parallel Direct Solver for Two-Dimensional Isogeometric Analysis

    KAUST Repository

    Kuźnik, Krzysztof; Paszyński, Maciej; Calo, Victor M.

    2012-01-01

    at parent nodes and eliminates rows corresponding to fully assembled degrees of freedom. Finally, there are graph grammar productions responsible for root problem solution and recursive backward substitutions. Expressing the solver algorithm by graph grammar

  19. GPU-Accelerated Sparse Matrix Solvers for Large-Scale Simulations, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — At the heart of scientific computing and numerical analysis are linear algebra solvers. In scientific computing, the focus is on the partial differential equations...

  20. Tests of a 3D Self Magnetic Field Solver in the Finite Element Gun Code MICHELLE

    CERN Document Server

    Nelson, Eric M

    2005-01-01

    We have recently implemented a prototype 3d self magnetic field solver in the finite-element gun code MICHELLE. The new solver computes the magnetic vector potential on unstructured grids. The solver employs edge basis functions in the curl-curl formulation of the finite-element method. A novel current accumulation algorithm takes advantage of the unstructured grid particle tracker to produce a compatible source vector, for which the singular matrix equation is easily solved by the conjugate gradient method. We will present some test cases demonstrating the capabilities of the prototype 3d self magnetic field solver. One test case is self magnetic field in a square drift tube. Another is a relativistic axisymmetric beam freely expanding in a round pipe.

  1. A distributed-memory hierarchical solver for general sparse linear systems

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Chao [Stanford Univ., CA (United States). Inst. for Computational and Mathematical Engineering; Pouransari, Hadi [Stanford Univ., CA (United States). Dept. of Mechanical Engineering; Rajamanickam, Sivasankaran [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Computing Research; Boman, Erik G. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Computing Research; Darve, Eric [Stanford Univ., CA (United States). Inst. for Computational and Mathematical Engineering and Dept. of Mechanical Engineering

    2017-12-20

    We present a parallel hierarchical solver for general sparse linear systems on distributed-memory machines. For large-scale problems, this fully algebraic algorithm is faster and more memory-efficient than sparse direct solvers because it exploits the low-rank structure of fill-in blocks. Depending on the accuracy of low-rank approximations, the hierarchical solver can be used either as a direct solver or as a preconditioner. The parallel algorithm is based on data decomposition and requires only local communication for updating boundary data on every processor. Moreover, the computation-to-communication ratio of the parallel algorithm is approximately the volume-to-surface-area ratio of the subdomain owned by every processor. We also provide various numerical results to demonstrate the versatility and scalability of the parallel algorithm.

  2. Comparative study of incompressible and isothermal compressible flow solvers for cavitating flow dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Park, Sun Ho [Korea Maritime and Ocean University, Busan (Korea, Republic of); Rhee, Shin Hyung [Seoul National University, Seoul (Korea, Republic of)

    2015-08-15

    Incompressible flow solvers are generally used for numerical analysis of cavitating flows, but with limitations in handling compressibility effects on vapor phase. To study compressibility effects on vapor phase and cavity interface, pressure-based incompressible and isothermal compressible flow solvers based on a cell-centered finite volume method were developed using the OpenFOAM libraries. To validate the solvers, cavitating flow around a hemispherical head-form body was simulated and validated against the experimental data. The cavity shedding behavior, length of a re-entrant jet, drag history, and the Strouhal number were compared between the two solvers. The results confirmed that computations of the cavitating flow including compressibility effects improved the reproduction of cavitation dynamics.

  3. A new solver for granular avalanche simulation: Indoor experiment verification and field scale case study

    Science.gov (United States)

    Wang, XiaoLiang; Li, JiaChun

    2017-12-01

    A new solver based on the high-resolution scheme with novel treatments of source terms and interface capture for the Savage-Hutter model is developed to simulate granular avalanche flows. The capability to simulate flow spread and deposit processes is verified through indoor experiments of a two-dimensional granular avalanche. Parameter studies show that reduction in bed friction enhances runout efficiency, and that lower earth pressure restraints enlarge the deposit spread. The April 9, 2000, Yigong avalanche in Tibet, China, is simulated as a case study by this new solver. The predicted results, including evolution process, deposit spread, and hazard impacts, generally agree with site observations. It is concluded that the new solver for the Savage-Hutter equation provides a comprehensive software platform for granular avalanche simulation at both experimental and field scales. In particular, the solver can be a valuable tool for providing necessary information for hazard forecasts, disaster mitigation, and countermeasure decisions in mountainous areas.

  4. User's Manual for PCSMS (Parallel Complex Sparse Matrix Solver). Version 1.

    Science.gov (United States)

    Reddy, C. J.

    2000-01-01

    PCSMS (Parallel Complex Sparse Matrix Solver) is a computer code written to make use of the existing real sparse direct solvers to solve complex, sparse matrix linear equations. PCSMS converts complex matrices into real matrices and use real, sparse direct matrix solvers to factor and solve the real matrices. The solution vector is reconverted to complex numbers. Though, this utility is written for Silicon Graphics (SGI) real sparse matrix solution routines, it is general in nature and can be easily modified to work with any real sparse matrix solver. The User's Manual is written to make the user acquainted with the installation and operation of the code. Driver routines are given to aid the users to integrate PCSMS routines in their own codes.

  5. Computational cost of isogeometric multi-frontal solvers on parallel distributed memory machines

    KAUST Repository

    Woźniak, Maciej; Paszyński, Maciej R.; Pardo, D.; Dalcin, Lisandro; Calo, Victor M.

    2015-01-01

    This paper derives theoretical estimates of the computational cost for isogeometric multi-frontal direct solver executed on parallel distributed memory machines. We show theoretically that for the Cp-1 global continuity of the isogeometric solution

  6. An Investigation of the Performance of the Colored Gauss-Seidel Solver on CPU and GPU

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Jong Seon; Choi, Hyoung Gwon [Seoul Nat’l Univ. of Science and Technology, Seoul (Korea, Republic of); Jeon, Byoung Jin [Yonsei Univ., Seoul (Korea, Republic of)

    2017-02-15

    The performance of the colored Gauss–Seidel solver on CPU and GPU was investigated for the two- and three-dimensional heat conduction problems by using different mesh sizes. The heat conduction equation was discretized by the finite difference method and finite element method. The CPU yielded good performance for small problems but deteriorated when the total memory required for computing was larger than the cache memory for large problems. In contrast, the GPU performed better as the mesh size increased because of the latency hiding technique. Further, GPU computation by the colored Gauss–Siedel solver was approximately 7 times that by the single CPU. Furthermore, the colored Gauss–Seidel solver was found to be approximately twice that of the Jacobi solver when parallel computing was conducted on the GPU.

  7. A 3D approximate maximum likelihood solver for localization of fish implanted with acoustic transmitters

    Science.gov (United States)

    Li, Xinya; Deng, Z. Daniel; Sun, Yannan; Martinez, Jayson J.; Fu, Tao; McMichael, Geoffrey A.; Carlson, Thomas J.

    2014-11-01

    Better understanding of fish behavior is vital for recovery of many endangered species including salmon. The Juvenile Salmon Acoustic Telemetry System (JSATS) was developed to observe the out-migratory behavior of juvenile salmonids tagged by surgical implantation of acoustic micro-transmitters and to estimate the survival when passing through dams on the Snake and Columbia Rivers. A robust three-dimensional solver was needed to accurately and efficiently estimate the time sequence of locations of fish tagged with JSATS acoustic transmitters, to describe in sufficient detail the information needed to assess the function of dam-passage design alternatives. An approximate maximum likelihood solver was developed using measurements of time difference of arrival from all hydrophones in receiving arrays on which a transmission was detected. Field experiments demonstrated that the developed solver performed significantly better in tracking efficiency and accuracy than other solvers described in the literature.

  8. Thermal Loss of High-Q Antennas in Time Domain vs. Frequency Domain Solver

    DEFF Research Database (Denmark)

    Bahramzy, Pevand; Pedersen, Gert Frølund

    2014-01-01

    High-Q structures pose great challenges to their loss simulations in Time Domain Solvers (TDS). Therefore, in this work the thermal loss of high-Q antennas is calculated both in TDS and Frequency Domain Solver (FDS), which are then compared with each other and with the actual measurements....... The thermal loss calculation in FDS is shown to be more accurate for high-Q antennas....

  9. Motivation, Challenge, and Opportunity of Successful Solvers on an Innovation Platform

    DEFF Research Database (Denmark)

    Hossain, Mokter

    2017-01-01

    . The main motivational factors of successful solvers engaged in problem solving are money, learning, fun, sense of achievement, passion, and networking. Major challenges solvers face include unclear or insufficient problem description, lack of option for communication, language barrier, time zone...... other experts, the ability to work in a diverse environment, options of work after retirement and from distant locations, and a new source of income....

  10. Motivations, Challenges, and Opportunities of Successful Solvers on an Innovation Intermediary Platform

    DEFF Research Database (Denmark)

    Hossain, Mokter

    2018-01-01

    . The main motivational factors of successful solvers engaged in problem solving are money, learning, fun, sense of achievement, passion, and networking. Major challenges solvers face include unclear or insufficient problem description, lack of option for communication, language barrier, time zone...... other experts, the ability to work in a diverse environment, options of work after retirement and from distant locations, and a new source of income....

  11. Development of RBDGG Solver and Its Application to System Reliability Analysis

    International Nuclear Information System (INIS)

    Kim, Man Cheol

    2010-01-01

    For the purpose of making system reliability analysis easier and more intuitive, RBDGG (Reliability Block diagram with General Gates) methodology was introduced as an extension of the conventional reliability block diagram. The advantage of the RBDGG methodology is that the structure of a RBDGG model is very similar to the actual structure of the analyzed system, and therefore the modeling of a system for system reliability and unavailability analysis becomes very intuitive and easy. The main idea of the development of the RBDGG methodology is similar with that of the development of the RGGG (Reliability Graph with General Gates) methodology, which is an extension of a conventional reliability graph. The newly proposed methodology is now implemented into a software tool, RBDGG Solver. RBDGG Solver was developed as a WIN32 console application. RBDGG Solver receives information on the failure modes and failure probabilities of each component in the system, along with the connection structure and connection logics among the components in the system. Based on the received information, RBDGG Solver automatically generates a system reliability analysis model for the system, and then provides the analysis results. In this paper, application of RBDGG Solver to the reliability analysis of an example system, and verification of the calculation results are provided for the purpose of demonstrating how RBDGG Solver is used for system reliability analysis

  12. Influence of an SN solver in a fine-mesh neutronics/thermal-hydraulics framework

    International Nuclear Information System (INIS)

    Jareteg, Klas; Vinai, Paolo; Demaziere, Christophe; Sasic, Srdjan

    2015-01-01

    In this paper a study on the influence of a neutron discrete ordinates (S N ) solver within a fine-mesh neutronic/thermal-hydraulic methodology is presented. The methodology consists of coupling a neutronic solver with a single-phase fluid solver, and it is aimed at computing the two fields on a three-dimensional (3D) sub-pin level. The cross-sections needed for the neutron transport equations are pre-generated using a Monte Carlo approach. The coupling is resolved in an iterative manner with full convergence of both fields. A conservative transfer of the full 3D information is achieved, allowing for a proper coupling between the neutronic and the thermal-hydraulic meshes on the finest calculated scales. The discrete ordinates solver is benchmarked against a Monte Carlo reference solution for a two-dimensional (2D) system. The results confirm the need of a high number of ordinates, giving a satisfactory accuracy in k eff and scalar flux profile applying S 16 for 16 energy groups. The coupled framework is used to compare the S N implementation and a solver based on the neutron diffusion approximation for a full 3D system of a quarter of a symmetric, 7x7 array in an infinite lattice setup. In this case, the impact of the discrete ordinates solver shows to be significant for the coupled system, as demonstrated in the calculations of the temperature distributions. (author)

  13. Accelerated Cyclic Reduction: A Distributed-Memory Fast Solver for Structured Linear Systems

    KAUST Repository

    Chávez, Gustavo

    2017-12-15

    We present Accelerated Cyclic Reduction (ACR), a distributed-memory fast solver for rank-compressible block tridiagonal linear systems arising from the discretization of elliptic operators, developed here for three dimensions. Algorithmic synergies between Cyclic Reduction and hierarchical matrix arithmetic operations result in a solver that has O(kNlogN(logN+k2)) arithmetic complexity and O(k Nlog N) memory footprint, where N is the number of degrees of freedom and k is the rank of a block in the hierarchical approximation, and which exhibits substantial concurrency. We provide a baseline for performance and applicability by comparing with the multifrontal method with and without hierarchical semi-separable matrices, with algebraic multigrid and with the classic cyclic reduction method. Over a set of large-scale elliptic systems with features of nonsymmetry and indefiniteness, the robustness of the direct solvers extends beyond that of the multigrid solver, and relative to the multifrontal approach ACR has lower or comparable execution time and size of the factors, with substantially lower numerical ranks. ACR exhibits good strong and weak scaling in a distributed context and, as with any direct solver, is advantageous for problems that require the solution of multiple right-hand sides. Numerical experiments show that the rank k patterns are of O(1) for the Poisson equation and of O(n) for the indefinite Helmholtz equation. The solver is ideal in situations where low-accuracy solutions are sufficient, or otherwise as a preconditioner within an iterative method.

  14. Accelerated Cyclic Reduction: A Distributed-Memory Fast Solver for Structured Linear Systems

    KAUST Repository

    Chá vez, Gustavo; Turkiyyah, George; Zampini, Stefano; Ltaief, Hatem; Keyes, David E.

    2017-01-01

    We present Accelerated Cyclic Reduction (ACR), a distributed-memory fast solver for rank-compressible block tridiagonal linear systems arising from the discretization of elliptic operators, developed here for three dimensions. Algorithmic synergies between Cyclic Reduction and hierarchical matrix arithmetic operations result in a solver that has O(kNlogN(logN+k2)) arithmetic complexity and O(k Nlog N) memory footprint, where N is the number of degrees of freedom and k is the rank of a block in the hierarchical approximation, and which exhibits substantial concurrency. We provide a baseline for performance and applicability by comparing with the multifrontal method with and without hierarchical semi-separable matrices, with algebraic multigrid and with the classic cyclic reduction method. Over a set of large-scale elliptic systems with features of nonsymmetry and indefiniteness, the robustness of the direct solvers extends beyond that of the multigrid solver, and relative to the multifrontal approach ACR has lower or comparable execution time and size of the factors, with substantially lower numerical ranks. ACR exhibits good strong and weak scaling in a distributed context and, as with any direct solver, is advantageous for problems that require the solution of multiple right-hand sides. Numerical experiments show that the rank k patterns are of O(1) for the Poisson equation and of O(n) for the indefinite Helmholtz equation. The solver is ideal in situations where low-accuracy solutions are sufficient, or otherwise as a preconditioner within an iterative method.

  15. Real-time digital signal recovery for a multi-pole low-pass transfer function system.

    Science.gov (United States)

    Lee, Jhinhwan

    2017-08-01

    In order to solve the problems of waveform distortion and signal delay by many physical and electrical systems with multi-pole linear low-pass transfer characteristics, a simple digital-signal-processing (DSP)-based method of real-time recovery of the original source waveform from the distorted output waveform is proposed. A mathematical analysis on the convolution kernel representation of the single-pole low-pass transfer function shows that the original source waveform can be accurately recovered in real time using a particular moving average algorithm applied on the input stream of the distorted waveform, which can also significantly reduce the overall delay time constant. This method is generalized for multi-pole low-pass systems and has noise characteristics of the inverse of the low-pass filter characteristics. This method can be applied to most sensors and amplifiers operating close to their frequency response limits to improve the overall performance of data acquisition systems and digital feedback control systems.

  16. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Han, E-mail: wang-han@iapcm.ac.cn [CAEP Software Center for High Performance Numerical Simulation, Huayuan Road 6, 100088 Beijing, China and Zuse Institute Berlin (ZIB), Berlin (Germany); Nakamura, Haruki [Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 (Japan); Fukuda, Ikuo, E-mail: ifukuda@protein.osaka-u.ac.jp [Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 (Japan); RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)

    2016-03-21

    We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm{sup −1} for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

  17. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system.

    Science.gov (United States)

    Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

    2016-03-21

    We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

  18. A Correlation Study between Geometry of Collared Coils and Normal Quadrupole Multipole in the Main LHC Dipoles

    CERN Document Server

    Bertinelli, F; Berthollon-Vitte, S; Glaude, D; Vanenkov, I

    2006-01-01

    The quality control implemented at all LHC dipole assemblers includes precise mechanical measurements of the geometry of collared coils. A cross-analysis performed between mechanical and magnetic measurements data shows a correlation between collared coils outer dimensions and the normal quadrupole multipole (b2) for one dipole assembler. The profile geometry of the single collars - as determined from 3D measurements at the collar suppliers and CERN - could not account alone for the significant left – right aperture asymmetry observed. This triggered a deeper investigation on different elements of the geometry of single collars. The results of this work show that the relative positioning of the collaring holes, allowing a small bending deformation of collars under the effect of coil pre-stress, is an important effect that generates a b2 multipole at the limit of specification. The study has deepened the understanding of the factors affecting collared coil geometry and field quality. The precision of 3D m...

  19. Multipole analysis of IceCube data to search for dark matter accumulated in the Galactic halo

    Energy Technology Data Exchange (ETDEWEB)

    Aartsen, M.G.; Hill, G.C.; Robertson, S.; Whelan, B.J. [University of Adelaide, School of Chemistry and Physics, Adelaide, SA (Australia); Ackermann, M.; Berghaus, P.; Bernardini, E.; Bretz, H.P.; Cruz Silva, A.H.; Gluesenkamp, T.; Gora, D.; Jacobi, E.; Kaminsky, B.; Karg, T.; Middell, E.; Mohrmann, L.; Nahnhauer, R.; Schoenwald, A.; Shanidze, R.; Spiering, C.; Stoessl, A.; Terliuk, A.; Yanez, J.P. [DESY, Zeuthen (Germany); Adams, J.; Brown, A.M.; Hickford, S.; Macias, O. [University of Canterbury, Department of Physics and Astronomy, Christchurch (New Zealand); Aguilar, J.A.; Altmann, D.; Christov, A.; Montaruli, T.; Rameez, M.; Vallecorsa, S. [Universite de Geneve, Departement de physique nucleaire et corpusculaire, Geneva (Switzerland); Ahlers, M.; Arguelles, C.; BenZvi, S.; Chirkin, D.; Day, M.; Desiati, P.; Diaz-Velez, J.C.; Eisch, J.; Fadiran, O.; Feintzeig, J.; Gladstone, L.; Halzen, F.; Hoshina, K.; Jacobsen, J.; Jero, K.; Karle, A.; Kauer, M.; Kelley, J.L.; Kheirandish, A.; Kopper, C.; Kurahashi, N.; Larsen, D.T.; Maruyama, R.; McNally, F.; Middlemas, E.; Morse, R.; Rees, I.; Riedel, B.; Rodrigues, J.P.; Santander, M.; Tobin, M.N.; Tosi, D.; Vandenbroucke, J.; Van Santen, J.; Weaver, C.; Wellons, M.; Wendt, C.; Westerhoff, S.; Whitehorn, N. [University of Wisconsin, Department of Physics, Wisconsin IceCube Particle Astrophysics Center, Madison, WI (United States); Ahrens, M.; Bohm, C.; Danninger, M.; Finley, C.; Flis, S.; Hulth, P.O.; Hultqvist, K.; Walck, C.; Wolf, M.; Zoll, M. [Stockholm University, Department of Physics, Oskar Klein Centre, Stockholm (Sweden); Anderson, T.; Arlen, T.C.; De Andre, J.P.A.M.; DeYoung, T.; Dunkman, M.; Eagan, R.; Groh, J.C.; Huang, F.; Quinnan, M.; Smith, M.W.E.; Stanisha, N.A.; Tesic, G. [Pennsylvania State University, Department of Physics, University Park, PA (United States); Auffenberg, J.; Bissok, M.; Blumenthal, J.; Gier, D.; Gretskov, P.; Haack, C.; Hallen, P.; Heinen, D.; Hellwig, D.; Jagielski, K.; Koob, A.; Kriesten, A.; Krings, K.; Leuermann, M.; Paul, L.; Penek, Oe.; Puetz, J.; Raedel, L.; Reimann, R.; Rongen, M.; Schoenen, S.; Schukraft, A.; Vehring, M.; Wallraff, M.; Wichary, C.; Wiebusch, C.H.; Zierke, S. [RWTH Aachen University, III. Physikalisches Institut, Aachen (Germany); Bai, X. [South Dakota School of Mines and Technology, Physics Department, Rapid City, SD (United States); Barwick, S.W.; Yodh, G. [University of California, Department of Physics and Astronomy, Irvine, CA (United States); Baum, V.; Eberhardt, B.; Koepke, L.; Kroll, G.; Luenemann, J.; Sander, H.G.; Schatto, K.; Wiebe, K. [University of Mainz, Institute of Physics, Mainz (Germany); Beatty, J.J. [Ohio State University, Department of Physics, Center for Cosmology and Astro-Particle Physics, Columbus, OH (United States); Ohio State University, Department of Astronomy, Columbus, OH (United States); Becker Tjus, J.; Bos, F.; Eichmann, B.; Fedynitch, A.; Kroll, M.; Saba, S.M.; Schoeneberg, S.; Unger, E. [Ruhr-Universitaet Bochum, Fakultaet fuer Physik und Astronomie, Bochum (Germany); Becker, K.H.; Bindig, D.; Fischer-Wasels, T.; Helbing, K.; Hoffmann, R.; Klaes, J.; Kopper, S.; Naumann, U.; Obertacke, A.; Omairat, A.; Posselt, J.; Soldin, D.; Tepe, A. [University of Wuppertal, Department of Physics, Wuppertal (Germany); Berley, D.; Blaufuss, E.; Christy, B.; Felde, J.; Goodman, J.A.; Hellauer, R.; Hoffman, K.D.; Huelsnitz, W.; Meagher, K.; Olivas, A.; Redl, P.; Richman, M.; Schmidt, T.; Sullivan, G.W.; Wissing, H. [University of Maryland, Department of Physics, College Park, MD (United States); Bernhard, A.; Coenders, S.; Gross, A.; Jurkovic, M.; Leute, J.; Resconi, E.; Schulz, O.; Sestayo, Y. [Technische Universitaet Muenchen, Garching (Germany); Besson, D.Z. [University of Kansas, Department of Physics and Astronomy, Lawrence, KS (United States); Binder, G.; Gerhardt, L.; Ha, C.; Klein, S.R.; Miarecki, S. [University of California, Department of Physics, Berkeley, CA (United States); Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Boersma, D.J.; Botner, O.; Euler, S.; Hallgren, A.; Perez de los Heros, C.; Stroem, R.; Taavola, H. [Uppsala University, Department of Physics and Astronomy, Uppsala (Sweden); Bose, D.; Rott, C. [Sungkyunkwan University, Department of Physics, Suwon (Korea, Republic of); Collaboration: IceCube Collaboration; and others

    2015-01-01

    Dark matter which is bound in the Galactic halo might self-annihilate and produce a flux of stable final state particles, e.g. high energy neutrinos. These neutrinos can be detected with IceCube, a cubic-kilometer sized Cherenkov detector. Given IceCube's large field of view, a characteristic anisotropy of the additional neutrino flux is expected. In this paper we describe a multipole method to search for such a large-scale anisotropy in IceCube data. This method uses the expansion coefficients of a multipole expansion of neutrino arrival directions and incorporates signal-specific weights for each expansion coefficient. We apply the technique to a high-purity muon neutrino sample from the Northern Hemisphere. The final result is compatible with the nullhypothesis. As no signal was observed, we present limits on the self-annihilation cross-section averaged over the relative velocity distribution left angle σ{sub A}υ right angle down to 1.9 x 10{sup -23} cm{sup 3} s{sup -1} for a dark matter particle mass of 700-1,000 GeV and direct annihilation into ν anti ν. The resulting exclusion limits come close to exclusion limits from γ-ray experiments, that focus on the outer Galactic halo, for high dark matter masses of a few TeV and hard annihilation channels. (orig.)

  20. 3D simulation of accelerator conventional magnets with end pole defined by an analytical approach controlling multipoles and magnetic length

    CERN Document Server

    Delferrière, O; Duperrier, R

    2000-01-01

    During the design of a magnet, people generally pay particular attention to get the largest transverse section with small contribution of undesirable multipoles, and the 2D cross-section is adjusted in that way with a good accuracy. But the poles are often cut with sharp ends in the beam direction. Otherwise, in order to minimize the stray field to avoid interaction with other elements on the beam lines and corner saturation, it is common to define a simple 45 degrees chamber. The such truncated poles will create an amount of multipoles that could exceed the magnet required tolerances. The magnetic length is also affected by the way that the truncation is done. We propose in this paper a handy analytical model that allows both to control integrated focusing forces and magnetic lengths for each type of conventional magnets (dipole, quadrupole, sextupole). The different end pole profiles are simulated with the 3D-program TOSCA for the dipole and the quadrupole cases. To estimate a possible damaging of optical q...

  1. Continuous-time quantum Monte Carlo impurity solvers

    Science.gov (United States)

    Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

    2011-04-01

    Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states. Program summaryProgram title: dmft Catalogue identifier: AEIL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: ALPS LIBRARY LICENSE version 1.1 No. of lines in distributed program, including test data, etc.: 899 806 No. of bytes in distributed program, including test data, etc.: 32 153 916 Distribution format: tar.gz Programming language: C++ Operating system: The ALPS libraries have been tested on the following platforms and compilers: Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher) MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0) IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers Compaq Tru64 UNIX with Compq C++ Compiler (cxx) SGI IRIX with MIPSpro C++ Compiler (CC) HP-UX with HP C++ Compiler (aCC) Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher) RAM: 10 MB-1 GB Classification: 7.3 External routines: ALPS [1], BLAS/LAPACK, HDF5 Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as

  2. Deploy production sliding mesh capability with linear solver benchmarking.

    Energy Technology Data Exchange (ETDEWEB)

    Domino, Stefan P. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Thomas, Stephen [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Barone, Matthew F. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Williams, Alan B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Ananthan, Shreyas [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Knaus, Robert C. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Overfelt, James [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sprague, Mike [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Rood, Jon [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2018-02-01

    overall simulation time when using the full Tpetra solver stack and nearly 35% when using a mixed Tpetra- Hypre-based solver stack. The report also highlights the project achievement of surpassing the 1 billion element mesh scale for a production V27 hybrid mesh. A detailed timing breakdown is presented that again suggests work to be done in the setup events associated with the linear system. In order to mitigate these initialization costs, several application paths have been explored, all of which are designed to reduce the frequency of matrix reinitialization. Methods such as removing Jacobian entries on the dynamic matrix columns (in concert with increased inner equation iterations), and lagging of Jacobian entries have reduced setup times at the cost of numerical stability. Artificially increasing, or bloating, the matrix stencil to ensure that full Jacobians are included is developed with results suggesting that this methodology is useful in decreasing reinitialization events without loss of matrix contributions. With the above foundational advances in computational capability, the project is well positioned to begin scientific inquiry on a variety of wind-farm physics such as turbine/turbine wake interactions.

  3. A parallel solver for huge dense linear systems

    Science.gov (United States)

    Badia, J. M.; Movilla, J. L.; Climente, J. I.; Castillo, M.; Marqués, M.; Mayo, R.; Quintana-Ortí, E. S.; Planelles, J.

    2011-11-01

    HDSS (Huge Dense Linear System Solver) is a Fortran Application Programming Interface (API) to facilitate the parallel solution of very large dense systems to scientists and engineers. The API makes use of parallelism to yield an efficient solution of the systems on a wide range of parallel platforms, from clusters of processors to massively parallel multiprocessors. It exploits out-of-core strategies to leverage the secondary memory in order to solve huge linear systems O(100.000). The API is based on the parallel linear algebra library PLAPACK, and on its Out-Of-Core (OOC) extension POOCLAPACK. Both PLAPACK and POOCLAPACK use the Message Passing Interface (MPI) as the communication layer and BLAS to perform the local matrix operations. The API provides a friendly interface to the users, hiding almost all the technical aspects related to the parallel execution of the code and the use of the secondary memory to solve the systems. In particular, the API can automatically select the best way to store and solve the systems, depending of the dimension of the system, the number of processes and the main memory of the platform. Experimental results on several parallel platforms report high performance, reaching more than 1 TFLOP with 64 cores to solve a system with more than 200 000 equations and more than 10 000 right-hand side vectors. New version program summaryProgram title: Huge Dense System Solver (HDSS) Catalogue identifier: AEHU_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHU_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 87 062 No. of bytes in distributed program, including test data, etc.: 1 069 110 Distribution format: tar.gz Programming language: Fortran90, C Computer: Parallel architectures: multiprocessors, computer clusters Operating system

  4. A RADIATION TRANSFER SOLVER FOR ATHENA USING SHORT CHARACTERISTICS

    International Nuclear Information System (INIS)

    Davis, Shane W.; Stone, James M.; Jiang Yanfei

    2012-01-01

    We describe the implementation of a module for the Athena magnetohydrodynamics (MHD) code that solves the time-independent, multi-frequency radiative transfer (RT) equation on multidimensional Cartesian simulation domains, including scattering and non-local thermodynamic equilibrium (LTE) effects. The module is based on well known and well tested algorithms developed for modeling stellar atmospheres, including the method of short characteristics to solve the RT equation, accelerated Lambda iteration to handle scattering and non-LTE effects, and parallelization via domain decomposition. The module serves several purposes: it can be used to generate spectra and images, to compute a variable Eddington tensor (VET) for full radiation MHD simulations, and to calculate the heating and cooling source terms in the MHD equations in flows where radiation pressure is small compared with gas pressure. For the latter case, the module is combined with the standard MHD integrators using operator splitting: we describe this approach in detail, including a new constraint on the time step for stability due to radiation diffusion modes. Implementation of the VET method for radiation pressure dominated flows is described in a companion paper. We present results from a suite of test problems for both the RT solver itself and for dynamical problems that include radiative heating and cooling. These tests demonstrate that the radiative transfer solution is accurate and confirm that the operator split method is stable, convergent, and efficient for problems of interest. We demonstrate there is no need to adopt ad hoc assumptions of questionable accuracy to solve RT problems in concert with MHD: the computational cost for our general-purpose module for simple (e.g., LTE gray) problems can be comparable to or less than a single time step of Athena's MHD integrators, and only few times more expensive than that for more general (non-LTE) problems.

  5. Using Python to Construct a Scalable Parallel Nonlinear Wave Solver

    KAUST Repository

    Mandli, Kyle

    2011-01-01

    Computational scientists seek to provide efficient, easy-to-use tools and frameworks that enable application scientists within a specific discipline to build and/or apply numerical models with up-to-date computing technologies that can be executed on all available computing systems. Although many tools could be useful for groups beyond a specific application, it is often difficult and time consuming to combine existing software, or to adapt it for a more general purpose. Python enables a high-level approach where a general framework can be supplemented with tools written for different fields and in different languages. This is particularly important when a large number of tools are necessary, as is the case for high performance scientific codes. This motivated our development of PetClaw, a scalable distributed-memory solver for time-dependent nonlinear wave propagation, as a case-study for how Python can be used as a highlevel framework leveraging a multitude of codes, efficient both in the reuse of code and programmer productivity. We present scaling results for computations on up to four racks of Shaheen, an IBM BlueGene/P supercomputer at King Abdullah University of Science and Technology. One particularly important issue that PetClaw has faced is the overhead associated with dynamic loading leading to catastrophic scaling. We use the walla library to solve the issue which does so by supplanting high-cost filesystem calls with MPI operations at a low enough level that developers may avoid any changes to their codes.

  6. Control of error and convergence in ODE solvers

    International Nuclear Information System (INIS)

    Gustafsson, K.

    1992-03-01

    Feedback is a general principle that can be used in many different contexts. In this thesis it is applied to numerical integration of ordinary differential equations. An advanced integration method includes parameters and variables that should be adjusted during the execution. In addition, the integration method should be able to automatically handle situations such as: initialization, restart after failures, etc. In this thesis we regard the algorithms for parameter adjustment and supervision as a controller. The controlled measures different variable that tell the current status of the integration, and based on this information it decides how to continue. The design of the controller is vital in order to accurately and efficiently solve a large class of ordinary differential equations. The application of feedback control may appear farfetched, but numerical integration methods are in fact dynamical systems. This is often overlooked in traditional numerical analysis. We derive dynamic models that describe the behavior of the integration method as well as the standard control algorithms in use today. Using these models it is possible to analyze properties of current algorithms, and also explain some generally observed misbehaviors. Further, we use the acquired insight to derive new and improved control algorithms, both for explicit and implicit Runge-Kutta methods. In the explicit case, the new controller gives good overall performance. In particular it overcomes the problem with oscillating stepsize sequence that is often experienced when the stepsize is restricted by numerical stability. The controller for implicit methods is designed so that it tracks changes in the differential equation better than current algorithms. In addition, it includes a new strategy for the equation solver, which allows the stepsize to vary more freely. This leads to smoother error control without excessive operations on the iteration matrix. (87 refs.) (au)

  7. POISSON SUPERFISH, Poisson Equation Solver for Radio Frequency Cavity

    International Nuclear Information System (INIS)

    Colman, J.

    2001-01-01

    1 - Description of program or function: POISSON, SUPERFISH is a group of (1) codes that solve Poisson's equation and are used to compute field quality for both magnets and fixed electric potentials and (2) RF cavity codes that calculate resonant frequencies and field distributions of the fundamental and higher modes. The group includes: POISSON, PANDIRA, SUPERFISH, AUTOMESH, LATTICE, FORCE, MIRT, PAN-T, TEKPLOT, SF01, and SHY. POISSON solves Poisson's (or Laplace's) equation for the vector (scalar) potential with nonlinear isotropic iron (dielectric) and electric current (charge) distributions for two-dimensional Cartesian or three-dimensional cylindrical symmetry. It calculates the derivatives of the potential, the stored energy, and performs harmonic (multipole) analysis of the potential. PANDIRA is similar to POISSON except it allows anisotropic and permanent magnet materials and uses a different numerical method to obtain the potential. SUPERFISH solves for the accelerating (TM) and deflecting (TE) resonant frequencies and field distributions in an RF cavity with two-dimensional Cartesian or three-dimensional cylindrical symmetry. Only the azimuthally symmetric modes are found for cylindrically symmetric cavities. AUTOMESH prepares input for LATTICE from geometrical data describing the problem, (i.e., it constructs the 'logical' mesh and generates (x,y) coordinate data for straight lines, arcs of circles, and segments of hyperbolas). LATTICE generates an irregular triangular (physical) mesh from the input data, calculates the 'point current' terms at each mesh point in regions with distributed current density, and sets up the mesh point relaxation order needed to write the binary problem file for the equation-solving POISSON, PANDIRA, or SUPERFISH. FORCE calculates forces and torques on coils and iron regions from POISSON or PANDIRA solutions for the potential. MIRT optimizes magnet profiles, coil shapes, and current densities from POISSON output based on a

  8. A multi-solver quasi-Newton method for the partitioned simulation of fluid-structure interaction

    International Nuclear Information System (INIS)

    Degroote, J; Annerel, S; Vierendeels, J

    2010-01-01

    In partitioned fluid-structure interaction simulations, the flow equations and the structural equations are solved separately. Consequently, the stresses and displacements on both sides of the fluid-structure interface are not automatically in equilibrium. Coupling techniques like Aitken relaxation and the Interface Block Quasi-Newton method with approximate Jacobians from Least-Squares models (IBQN-LS) enforce this equilibrium, even with black-box solvers. However, all existing coupling techniques use only one flow solver and one structural solver. To benefit from the large number of multi-core processors in modern clusters, a new Multi-Solver Interface Block Quasi-Newton (MS-IBQN-LS) algorithm has been developed. This algorithm uses more than one flow solver and structural solver, each running in parallel on a number of cores. One-dimensional and three-dimensional numerical experiments demonstrate that the run time of a simulation decreases as the number of solvers increases, albeit at a slower pace. Hence, the presented multi-solver algorithm accelerates fluid-structure interaction calculations by increasing the number of solvers, especially when the run time does not decrease further if more cores are used per solver.

  9. s-Step Krylov Subspace Methods as Bottom Solvers for Geometric Multigrid

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Lijewski, Mike [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Almgren, Ann [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Straalen, Brian Van [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Carson, Erin [Univ. of California, Berkeley, CA (United States); Knight, Nicholas [Univ. of California, Berkeley, CA (United States); Demmel, James [Univ. of California, Berkeley, CA (United States)

    2014-08-14

    Geometric multigrid solvers within adaptive mesh refinement (AMR) applications often reach a point where further coarsening of the grid becomes impractical as individual sub domain sizes approach unity. At this point the most common solution is to use a bottom solver, such as BiCGStab, to reduce the residual by a fixed factor at the coarsest level. Each iteration of BiCGStab requires multiple global reductions (MPI collectives). As the number of BiCGStab iterations required for convergence grows with problem size, and the time for each collective operation increases with machine scale, bottom solves in large-scale applications can constitute a significant fraction of the overall multigrid solve time. In this paper, we implement, evaluate, and optimize a communication-avoiding s-step formulation of BiCGStab (CABiCGStab for short) as a high-performance, distributed-memory bottom solver for geometric multigrid solvers. This is the first time s-step Krylov subspace methods have been leveraged to improve multigrid bottom solver performance. We use a synthetic benchmark for detailed analysis and integrate the best implementation into BoxLib in order to evaluate the benefit of a s-step Krylov subspace method on the multigrid solves found in the applications LMC and Nyx on up to 32,768 cores on the Cray XE6 at NERSC. Overall, we see bottom solver improvements of up to 4.2x on synthetic problems and up to 2.7x in real applications. This results in as much as a 1.5x improvement in solver performance in real applications.

  10. Efficient Parallel Kernel Solvers for Computational Fluid Dynamics Applications

    Science.gov (United States)

    Sun, Xian-He

    1997-01-01

    Distributed-memory parallel computers dominate today's parallel computing arena. These machines, such as Intel Paragon, IBM SP2, and Cray Origin2OO, have successfully delivered high performance computing power for solving some of the so-called "grand-challenge" problems. Despite initial success, parallel machines have not been widely accepted in production engineering environments due to the complexity of parallel programming. On a parallel computing system, a task has to be partitioned and distributed appropriately among processors to reduce communication cost and to attain load balance. More importantly, even with careful partitioning and mapping, the performance of an algorithm may still be unsatisfactory, since conventional sequential algorithms may be serial in nature and may not be implemented efficiently on parallel machines. In many cases, new algorithms have to be introduced to increase parallel performance. In order to achieve optimal performance, in addition to partitioning and mapping, a careful performance study should be conducted for a given application to find a good algorithm-machine combination. This process, however, is usually painful and elusive. The goal of this project is to design and develop efficient parallel algorithms for highly accurate Computational Fluid Dynamics (CFD) simulations and other engineering applications. The work plan is 1) developing highly accurate parallel numerical algorithms, 2) conduct preliminary testing to verify the effectiveness and potential of these algorithms, 3) incorporate newly developed algorithms into actual simulation packages. The work plan has well achieved. Two highly accurate, efficient Poisson solvers have been developed and tested based on two different approaches: (1) Adopting a mathematical geometry which has a better capacity to describe the fluid, (2) Using compact scheme to gain high order accuracy in numerical discretization. The previously developed Parallel Diagonal Dominant (PDD) algorithm

  11. Correlation and relativistic effects for the 4f-nl and 5p-nl multipole transitions in Er-like tungsten

    International Nuclear Information System (INIS)

    Safronova, U. I.; Safronova, A. S.

    2011-01-01

    Wavelengths, transition rates, and line strengths are calculated for the multipole (E1, M1, E2, M2, E3, and M3) transitions between the excited [Cd]4f 13 5p 6 nl, [Cd]4f 14 5p 5 nl configurations and the ground [Cd]4f 14 5p 6 state in Er-like W 6+ ion ([Cd]=[Kr]4d 10 5s 2 ). In particular, the relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate energies and transition rates for multipole transitions in this hole-particle system. This method is based on the relativistic many-body perturbation theory that agrees with multiconfiguration Dirac-Fock (MCDF) calculations in lowest order, and includes all second-order correlation corrections and corrections from negative-energy states. The calculations start from a [Cd]4f 14 5p 6 Dirac-Fock (DF) potential. First-order perturbation theory is used to obtain intermediate-coupling coefficients, and second-order RMBPT is used to determine the multipole matrix elements needed for calculations of other atomic properties such as line strengths and transition rates. In addition, core multipole polarizability is evaluated in random-phase and DF approximations. The comparison with available data is demonstrated.

  12. High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

    Science.gov (United States)

    Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from

  13. Balancing Energy and Performance in Dense Linear System Solvers for Hybrid ARM+GPU platforms

    Directory of Open Access Journals (Sweden)

    Juan P. Silva

    2016-04-01

    Full Text Available The high performance computing community has traditionally focused uniquely on the reduction of execution time, though in the last years, the optimization of energy consumption has become a main issue. A reduction of energy usage without a degradation of performance requires the adoption of energy-efficient hardware platforms accompanied by the development of energy-aware algorithms and computational kernels. The solution of linear systems is a key operation for many scientific and engineering problems. Its relevance has motivated an important amount of work, and consequently, it is possible to find high performance solvers for a wide variety of hardware platforms. In this work, we aim to develop a high performance and energy-efficient linear system solver. In particular, we develop two solvers for a low-power CPU-GPU platform, the NVIDIA Jetson TK1. These solvers implement the Gauss-Huard algorithm yielding an efficient usage of the target hardware as well as an efficient memory access. The experimental evaluation shows that the novel proposal reports important savings in both time and energy-consumption when compared with the state-of-the-art solvers of the platform.

  14. A CFD Heterogeneous Parallel Solver Based on Collaborating CPU and GPU

    Science.gov (United States)

    Lai, Jianqi; Tian, Zhengyu; Li, Hua; Pan, Sha

    2018-03-01

    Since Graphic Processing Unit (GPU) has a strong ability of floating-point computation and memory bandwidth for data parallelism, it has been widely used in the areas of common computing such as molecular dynamics (MD), computational fluid dynamics (CFD) and so on. The emergence of compute unified device architecture (CUDA), which reduces the complexity of compiling program, brings the great opportunities to CFD. There are three different modes for parallel solution of NS equations: parallel solver based on CPU, parallel solver based on GPU and heterogeneous parallel solver based on collaborating CPU and GPU. As we can see, GPUs are relatively rich in compute capacity but poor in memory capacity and the CPUs do the opposite. We need to make full use of the GPUs and CPUs, so a CFD heterogeneous parallel solver based on collaborating CPU and GPU has been established. Three cases are presented to analyse the solver’s computational accuracy and heterogeneous parallel efficiency. The numerical results agree well with experiment results, which demonstrate that the heterogeneous parallel solver has high computational precision. The speedup on a single GPU is more than 40 for laminar flow, it decreases for turbulent flow, but it still can reach more than 20. What’s more, the speedup increases as the grid size becomes larger.

  15. A comparison of viscous-plastic sea ice solvers with and without replacement pressure

    Science.gov (United States)

    Kimmritz, Madlen; Losch, Martin; Danilov, Sergey

    2017-07-01

    Recent developments of the explicit elastic-viscous-plastic (EVP) solvers call for a new comparison with implicit solvers for the equations of viscous-plastic sea ice dynamics. In Arctic sea ice simulations, the modified and the adaptive EVP solvers, and the implicit Jacobian-free Newton-Krylov (JFNK) solver are compared against each other. The adaptive EVP method shows convergence rates that are generally similar or even better than those of the modified EVP method, but the convergence of the EVP methods is found to depend dramatically on the use of the replacement pressure (RP). Apparently, using the RP can affect the pseudo-elastic waves in the EVP methods by introducing extra non-physical oscillations so that, in the extreme case, convergence to the VP solution can be lost altogether. The JFNK solver also suffers from higher failure rates with RP implying that with RP the momentum equations are stiffer and more difficult to solve. For practical purposes, both EVP methods can be used efficiently with an unexpectedly low number of sub-cycling steps without compromising the solutions. The differences between the RP solutions and the NoRP solutions (when the RP is not being used) can be reduced with lower thresholds of viscous regularization at the cost of increasing stiffness of the equations, and hence the computational costs of solving them.

  16. Multi-pole permanent magnet synchronous generator wind turbines' grid support capability in uninterrupted operation during grid faults

    DEFF Research Database (Denmark)

    Hansen, Anca Daniela; Michalke, G.

    2009-01-01

    Emphasis in this paper is on the fault ride-through and grid support capabilities of multi-pole permanent magnet synchronous generator (PMSG) wind turbines with a full-scale frequency converter. These wind turbines are announced to be very attractive, especially for large offshore wind farms...... and discussed by means of simulations with the use of a transmission power system generic model developed and delivered by the Danish Transmission System Operator Energinet.dk. The simulation results show how a PMSG wind farm equipped with an additional voltage control can help a nearby active stall wind farm....... A control strategy is presented, which enhances the fault ride-through and voltage support capability of such wind turbines during grid faults. Its design has special focus on power converters' protection and voltage control aspects. The performance of the presented control strategy is assessed...

  17. The fast multipole method and Fourier convolution for the solution of acoustic scattering on regular volumetric grids

    Science.gov (United States)

    Hesford, Andrew J.; Waag, Robert C.

    2010-10-01

    The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.

  18. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    International Nuclear Information System (INIS)

    Poursina, Mohammad; Anderson, Kurt S.

    2014-01-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method

  19. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    Science.gov (United States)

    Poursina, Mohammad; Anderson, Kurt S.

    2014-08-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

  20. Parallelization of the preconditioned IDR solver for modern multicore computer systems

    Science.gov (United States)

    Bessonov, O. A.; Fedoseyev, A. I.

    2012-10-01

    This paper present the analysis, parallelization and optimization approach for the large sparse matrix solver CNSPACK for modern multicore microprocessors. CNSPACK is an advanced solver successfully used for coupled solution of stiff problems arising in multiphysics applications such as CFD, semiconductor transport, kinetic and quantum problems. It employs iterative IDR algorithm with ILU preconditioning (user chosen ILU preconditioning order). CNSPACK has been successfully used during last decade for solving problems in several application areas, including fluid dynamics and semiconductor device simulation. However, there was a dramatic change in processor architectures and computer system organization in recent years. Due to this, performance criteria and methods have been revisited, together with involving the parallelization of the solver and preconditioner using Open MP environment. Results of the successful implementation for efficient parallelization are presented for the most advances computer system (Intel Core i7-9xx or two-processor Xeon 55xx/56xx).

  1. Status and Perspective of the Hydraulic Solver development for SPACE code

    International Nuclear Information System (INIS)

    Lee, S. Y.; Oh, M. T.; Park, J. C.; Ahn, S. J.; Park, C. E.; Lee, E. J.; Na, Y. W.

    2008-01-01

    KOPEC has been developing a hydraulic solver for SPACE code. The governing equations for the solver can be obtained through several steps of modeling and approximations from the basic material transport principles. Once the governing equations are fixed, a proper discretization procedure should be followed to get the difference equations that can be solved by well established matrix solvers. Of course, the mesh generation and handling procedures are necessary for the discretization process. At present, the preliminary test version has been constructed and being tested. The selection of the compiler language was debated openly. C++ was chosen as a basis compiler language. But other language such as FORTRAN can be used as it is necessary. The steps mentioned above are explained in the following sections. Test results are presented by other companion papers in this meeting. Future activities will be described in the conclusion section

  2. A Parallel Multigrid Solver for Viscous Flows on Anisotropic Structured Grids

    Science.gov (United States)

    Prieto, Manuel; Montero, Ruben S.; Llorente, Ignacio M.; Bushnell, Dennis M. (Technical Monitor)

    2001-01-01

    This paper presents an efficient parallel multigrid solver for speeding up the computation of a 3-D model that treats the flow of a viscous fluid over a flat plate. The main interest of this simulation lies in exhibiting some basic difficulties that prevent optimal multigrid efficiencies from being achieved. As the computing platform, we have used Coral, a Beowulf-class system based on Intel Pentium processors and equipped with GigaNet cLAN and switched Fast Ethernet networks. Our study not only examines the scalability of the solver but also includes a performance evaluation of Coral where the investigated solver has been used to compare several of its design choices, namely, the interconnection network (GigaNet versus switched Fast-Ethernet) and the node configuration (dual nodes versus single nodes). As a reference, the performance results have been compared with those obtained with the NAS-MG benchmark.

  3. A Kohn–Sham equation solver based on hexahedral finite elements

    International Nuclear Information System (INIS)

    Fang Jun; Gao Xingyu; Zhou Aihui

    2012-01-01

    We design a Kohn–Sham equation solver based on hexahedral finite element discretizations. The solver integrates three schemes proposed in this paper. The first scheme arranges one a priori locally-refined hexahedral mesh with appropriate multiresolution. The second one is a modified mass-lumping procedure which accelerates the diagonalization in the self-consistent field iteration. The third one is a finite element recovery method which enhances the eigenpair approximations with small extra work. We carry out numerical tests on each scheme to investigate the validity and efficiency, and then apply them to calculate the ground state total energies of nanosystems C 60 , C 120 , and C 275 H 172 . It is shown that our solver appears to be computationally attractive for finite element applications in electronic structure study.

  4. Towards Green Multi-frontal Solver for Adaptive Finite Element Method

    KAUST Repository

    AbbouEisha, H.; Moshkov, Mikhail; Jopek, K.; Gepner, P.; Kitowski, J.; Paszyn'ski, M.

    2015-01-01

    In this paper we present the optimization of the energy consumption for the multi-frontal solver algorithm executed over two dimensional grids with point singularities. The multi-frontal solver algorithm is controlled by so-called elimination tree, defining the order of elimination of rows from particular frontal matrices, as well as order of memory transfers for Schur complement matrices. For a given mesh there are many possible elimination trees resulting in different number of floating point operations (FLOPs) of the solver or different amount of data trans- ferred via memory transfers. In this paper we utilize the dynamic programming optimization procedure and we compare elimination trees optimized with respect to FLOPs with elimination trees optimized with respect to energy consumption.

  5. Efficiency optimization of a fast Poisson solver in beam dynamics simulation

    Science.gov (United States)

    Zheng, Dawei; Pöplau, Gisela; van Rienen, Ursula

    2016-01-01

    Calculating the solution of Poisson's equation relating to space charge force is still the major time consumption in beam dynamics simulations and calls for further improvement. In this paper, we summarize a classical fast Poisson solver in beam dynamics simulations: the integrated Green's function method. We introduce three optimization steps of the classical Poisson solver routine: using the reduced integrated Green's function instead of the integrated Green's function; using the discrete cosine transform instead of discrete Fourier transform for the Green's function; using a novel fast convolution routine instead of an explicitly zero-padded convolution. The new Poisson solver routine preserves the advantages of fast computation and high accuracy. This provides a fast routine for high performance calculation of the space charge effect in accelerators.

  6. Numerical Platon: A unified linear equation solver interface by CEA for solving open foe scientific applications

    International Nuclear Information System (INIS)

    Secher, Bernard; Belliard, Michel; Calvin, Christophe

    2009-01-01

    This paper describes a tool called 'Numerical Platon' developed by the French Atomic Energy Commission (CEA). It provides a freely available (GNU LGPL license) interface for coupling scientific computing applications to various freeware linear solver libraries (essentially PETSc, SuperLU and HyPre), together with some proprietary CEA solvers, for high-performance computers that may be used in industrial software written in various programming languages. This tool was developed as part of considerable efforts by the CEA Nuclear Energy Division in the past years to promote massively parallel software and on-shelf parallel tools to help develop new generation simulation codes. After the presentation of the package architecture and the available algorithms, we show examples of how Numerical Platon is used in sequential and parallel CEA codes. Comparing with in-house solvers, the gain in terms of increases in computation capacities or in terms of parallel performances is notable, without considerable extra development cost

  7. Towards Green Multi-frontal Solver for Adaptive Finite Element Method

    KAUST Repository

    AbbouEisha, H.

    2015-06-01

    In this paper we present the optimization of the energy consumption for the multi-frontal solver algorithm executed over two dimensional grids with point singularities. The multi-frontal solver algorithm is controlled by so-called elimination tree, defining the order of elimination of rows from particular frontal matrices, as well as order of memory transfers for Schur complement matrices. For a given mesh there are many possible elimination trees resulting in different number of floating point operations (FLOPs) of the solver or different amount of data trans- ferred via memory transfers. In this paper we utilize the dynamic programming optimization procedure and we compare elimination trees optimized with respect to FLOPs with elimination trees optimized with respect to energy consumption.

  8. Numerical Platon: A unified linear equation solver interface by CEA for solving open foe scientific applications

    Energy Technology Data Exchange (ETDEWEB)

    Secher, Bernard [French Atomic Energy Commission (CEA), Nuclear Energy Division (DEN) (France); CEA Saclay DM2S/SFME/LGLS, Bat. 454, F-91191 Gif-sur-Yvette Cedex (France)], E-mail: bsecher@cea.fr; Belliard, Michel [French Atomic Energy Commission (CEA), Nuclear Energy Division (DEN) (France); CEA Cadarache DER/SSTH/LMDL, Bat. 238, F-13108 Saint-Paul-lez-Durance Cedex (France); Calvin, Christophe [French Atomic Energy Commission (CEA), Nuclear Energy Division (DEN) (France); CEA Saclay DM2S/SERMA/LLPR, Bat. 470, F-91191 Gif-sur-Yvette Cedex (France)

    2009-01-15

    This paper describes a tool called 'Numerical Platon' developed by the French Atomic Energy Commission (CEA). It provides a freely available (GNU LGPL license) interface for coupling scientific computing applications to various freeware linear solver libraries (essentially PETSc, SuperLU and HyPre), together with some proprietary CEA solvers, for high-performance computers that may be used in industrial software written in various programming languages. This tool was developed as part of considerable efforts by the CEA Nuclear Energy Division in the past years to promote massively parallel software and on-shelf parallel tools to help develop new generation simulation codes. After the presentation of the package architecture and the available algorithms, we show examples of how Numerical Platon is used in sequential and parallel CEA codes. Comparing with in-house solvers, the gain in terms of increases in computation capacities or in terms of parallel performances is notable, without considerable extra development cost.

  9. A fast direct solver for boundary value problems on locally perturbed geometries

    Science.gov (United States)

    Zhang, Yabin; Gillman, Adrianna

    2018-03-01

    Many applications including optimal design and adaptive discretization techniques involve solving several boundary value problems on geometries that are local perturbations of an original geometry. This manuscript presents a fast direct solver for boundary value problems that are recast as boundary integral equations. The idea is to write the discretized boundary integral equation on a new geometry as a low rank update to the discretized problem on the original geometry. Using the Sherman-Morrison formula, the inverse can be expressed in terms of the inverse of the original system applied to the low rank factors and the right hand side. Numerical results illustrate for problems where perturbation is localized the fast direct solver is three times faster than building a new solver from scratch.

  10. A Direct Elliptic Solver Based on Hierarchically Low-Rank Schur Complements

    KAUST Repository

    Chávez, Gustavo

    2017-03-17

    A parallel fast direct solver for rank-compressible block tridiagonal linear systems is presented. Algorithmic synergies between Cyclic Reduction and Hierarchical matrix arithmetic operations result in a solver with O(Nlog2N) arithmetic complexity and O(NlogN) memory footprint. We provide a baseline for performance and applicability by comparing with well-known implementations of the $$\\\\mathcal{H}$$ -LU factorization and algebraic multigrid within a shared-memory parallel environment that leverages the concurrency features of the method. Numerical experiments reveal that this method is comparable with other fast direct solvers based on Hierarchical Matrices such as $$\\\\mathcal{H}$$ -LU and that it can tackle problems where algebraic multigrid fails to converge.

  11. Wavelet-Based Poisson Solver for Use in Particle-in-Cell Simulations

    CERN Document Server

    Terzic, Balsa; Mihalcea, Daniel; Pogorelov, Ilya V

    2005-01-01

    We report on a successful implementation of a wavelet-based Poisson solver for use in 3D particle-in-cell simulations. One new aspect of our algorithm is its ability to treat the general (inhomogeneous) Dirichlet boundary conditions. The solver harnesses advantages afforded by the wavelet formulation, such as sparsity of operators and data sets, existence of effective preconditioners, and the ability simultaneously to remove numerical noise and further compress relevant data sets. Having tested our method as a stand-alone solver on two model problems, we merged it into IMPACT-T to obtain a fully functional serial PIC code. We present and discuss preliminary results of application of the new code to the modelling of the Fermilab/NICADD and AES/JLab photoinjectors.

  12. Wavelet-based Poisson Solver for use in Particle-In-Cell Simulations

    International Nuclear Information System (INIS)

    Terzic, B.; Mihalcea, D.; Bohn, C.L.; Pogorelov, I.V.

    2005-01-01

    We report on a successful implementation of a wavelet based Poisson solver for use in 3D particle-in-cell (PIC) simulations. One new aspect of our algorithm is its ability to treat the general(inhomogeneous) Dirichlet boundary conditions (BCs). The solver harnesses advantages afforded by the wavelet formulation, such as sparsity of operators and data sets, existence of effective preconditioners, and the ability simultaneously to remove numerical noise and further compress relevant data sets. Having tested our method as a stand-alone solver on two model problems, we merged it into IMPACT-T to obtain a fully functional serial PIC code. We present and discuss preliminary results of application of the new code to the modeling of the Fermilab/NICADD and AES/JLab photoinjectors

  13. Calm water resistance prediction of a bulk carrier using Reynolds averaged Navier-Stokes based solver

    Science.gov (United States)

    Rahaman, Md. Mashiur; Islam, Hafizul; Islam, Md. Tariqul; Khondoker, Md. Reaz Hasan

    2017-12-01

    Maneuverability and resistance prediction with suitable accuracy is essential for optimum ship design and propulsion power prediction. This paper aims at providing some of the maneuverability characteristics of a Japanese bulk carrier model, JBC in calm water using a computational fluid dynamics solver named SHIP Motion and OpenFOAM. The solvers are based on the Reynolds average Navier-Stokes method (RaNS) and solves structured grid using the Finite Volume Method (FVM). This paper comprises the numerical results of calm water test for the JBC model with available experimental results. The calm water test results include the total drag co-efficient, average sinkage, and trim data. Visualization data for pressure distribution on the hull surface and free water surface have also been included. The paper concludes that the presented solvers predict the resistance and maneuverability characteristics of the bulk carrier with reasonable accuracy utilizing minimum computational resources.

  14. A high-performance Riccati based solver for tree-structured quadratic programs

    DEFF Research Database (Denmark)

    Frison, Gianluca; Kouzoupis, Dimitris; Diehl, Moritz

    2017-01-01

    the online solution of such problems challenging and the development of tailored solvers crucial. In this paper, an interior point method is presented that can solve Quadratic Programs (QPs) arising in multi-stage MPC efficiently by means of a tree-structured Riccati recursion and a high-performance linear...... algebra library. A performance comparison with code-generated and general purpose sparse QP solvers shows that the computation times can be significantly reduced for all problem sizes that are practically relevant in embedded MPC applications. The presented implementation is freely available as part...

  15. High-Order Calderón Preconditioned Time Domain Integral Equation Solvers

    KAUST Repository

    Valdes, Felipe

    2013-05-01

    Two high-order accurate Calderón preconditioned time domain electric field integral equation (TDEFIE) solvers are presented. In contrast to existing Calderón preconditioned time domain solvers, the proposed preconditioner allows for high-order surface representations and current expansions by using a novel set of fully-localized high-order div-and quasi curl-conforming (DQCC) basis functions. Numerical results demonstrate that the linear systems of equations obtained using the proposed basis functions converge rapidly, regardless of the mesh density and of the order of the current expansion. © 1963-2012 IEEE.

  16. A Comparison Between Mıcrosoft Excel Solver and Ncss, Spss Routines for Nonlinear Regression Models

    Directory of Open Access Journals (Sweden)

    Didem Tetik Küçükelçi

    2018-02-01

    Full Text Available In this study we have tried to compare the results obtained by Microsoft Excel Solver program with those of NCSS and SPSS in some nonlinear regression models. We fit some nonlinear models to data present in http//itl.nist.gov/div898/strd/nls/nls_main.shtml by the three packages. Although EXCEL did not succeed as well as the other packages, we conclude that Microsoft Excel Solver provides us a cheaper and a more interactive way of studying nonlinear models.

  17. High-Order Calderón Preconditioned Time Domain Integral Equation Solvers

    KAUST Repository

    Valdes, Felipe; Ghaffari-Miab, Mohsen; Andriulli, Francesco P.; Cools, Kristof; Michielssen,

    2013-01-01

    Two high-order accurate Calderón preconditioned time domain electric field integral equation (TDEFIE) solvers are presented. In contrast to existing Calderón preconditioned time domain solvers, the proposed preconditioner allows for high-order surface representations and current expansions by using a novel set of fully-localized high-order div-and quasi curl-conforming (DQCC) basis functions. Numerical results demonstrate that the linear systems of equations obtained using the proposed basis functions converge rapidly, regardless of the mesh density and of the order of the current expansion. © 1963-2012 IEEE.

  18. The cost of continuity: A study of the performance of isogeometric finite elements using direct solvers

    KAUST Repository

    Collier, Nathan; Pardo, David; Dalcí n, Lisandro D.; Paszyński, Maciej R.; Calo, Victor M.

    2012-01-01

    We study the performance of direct solvers on linear systems of equations resulting from isogeometric analysis. The problem of choice is the canonical Laplace equation in three dimensions. From this study we conclude that for a fixed number of unknowns and polynomial degree of approximation, a higher degree of continuity k drastically increases the CPU time and RAM needed to solve the problem when using a direct solver. This paper presents numerical results detailing the phenomenon as well as a theoretical analysis that explains the underlying cause. © 2011 Elsevier B.V.

  19. The cost of continuity: A study of the performance of isogeometric finite elements using direct solvers

    KAUST Repository

    Collier, Nathan

    2012-03-01

    We study the performance of direct solvers on linear systems of equations resulting from isogeometric analysis. The problem of choice is the canonical Laplace equation in three dimensions. From this study we conclude that for a fixed number of unknowns and polynomial degree of approximation, a higher degree of continuity k drastically increases the CPU time and RAM needed to solve the problem when using a direct solver. This paper presents numerical results detailing the phenomenon as well as a theoretical analysis that explains the underlying cause. © 2011 Elsevier B.V.

  20. Development of a global toroidal gyrokinetic Vlasov code with new real space field solver

    International Nuclear Information System (INIS)

    Obrejan, Kevin; Imadera, Kenji; Li, Ji-Quan; Kishimoto, Yasuaki

    2015-01-01

    This work introduces a new full-f toroidal gyrokinetic (GK) Vlasov simulation code that uses a real space field solver. This solver enables us to compute the gyro-averaging operators in real space to allow proper treatment of finite Larmor radius (FLR) effects without requiring any particular hypothesis and in any magnetic field configuration (X-point, D-shaped etc). The code was well verified through benchmark tests such as toroidal Ion Temperature Gradient (ITG) instability and collisionless damping of zonal flow. (author)