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Sample records for adaptive poisson-boltzmann solver

  1. iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver (APBS).

    PubMed

    Konecny, Robert; Baker, Nathan A; McCammon, J Andrew

    2012-07-26

    The Adaptive Poisson-Boltzmann Solver (APBS) is a state-of-the-art suite for performing Poisson-Boltzmann electrostatic calculations on biomolecules. The iAPBS package provides a modular programmatic interface to the APBS library of electrostatic calculation routines. The iAPBS interface library can be linked with a FORTRAN or C/C++ program thus making all of the APBS functionality available from within the application. Several application modules for popular molecular dynamics simulation packages - Amber, NAMD and CHARMM are distributed with iAPBS allowing users of these packages to perform implicit solvent electrostatic calculations with APBS. PMID:22905037

  2. iAPBS: a programming interface to Adaptive Poisson-Boltzmann Solver

    SciTech Connect

    Konecny, Robert; Baker, Nathan A.; McCammon, J. A.

    2012-07-26

    The Adaptive Poisson-Boltzmann Solver (APBS) is a state-of-the-art suite for performing Poisson-Boltzmann electrostatic calculations on biomolecules. The iAPBS package provides a modular programmatic interface to the APBS library of electrostatic calculation routines. The iAPBS interface library can be linked with a Fortran or C/C++ program thus making all of the APBS functionality available from within the application. Several application modules for popular molecular dynamics simulation packages -- Amber, NAMD and CHARMM are distributed with iAPBS allowing users of these packages to perform implicit solvent electrostatic calculations with APBS.

  3. Features of CPB: a Poisson-Boltzmann solver that uses an adaptive Cartesian grid.

    PubMed

    Fenley, Marcia O; Harris, Robert C; Mackoy, Travis; Boschitsch, Alexander H

    2015-02-01

    The capabilities of an adaptive Cartesian grid (ACG)-based Poisson-Boltzmann (PB) solver (CPB) are demonstrated. CPB solves various PB equations with an ACG, built from a hierarchical octree decomposition of the computational domain. This procedure decreases the number of points required, thereby reducing computational demands. Inside the molecule, CPB solves for the reaction-field component (ϕrf ) of the electrostatic potential (ϕ), eliminating the charge-induced singularities in ϕ. CPB can also use a least-squares reconstruction method to improve estimates of ϕ at the molecular surface. All surfaces, which include solvent excluded, Gaussians, and others, are created analytically, eliminating errors associated with triangulated surfaces. These features allow CPB to produce detailed surface maps of ϕ and compute polar solvation and binding free energies for large biomolecular assemblies, such as ribosomes and viruses, with reduced computational demands compared to other Poisson-Boltzmann equation solvers. The reader is referred to http://www.continuum-dynamics.com/solution-mm.html for how to obtain the CPB software. PMID:25430617

  4. AFMPB: An adaptive fast multipole Poisson Boltzmann solver for calculating electrostatics in biomolecular systems

    SciTech Connect

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, Jonathan

    2010-01-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage.

  5. A Fast and Robust Poisson-Boltzmann Solver Based on Adaptive Cartesian Grids.

    PubMed

    Boschitsch, Alexander H; Fenley, Marcia O

    2011-05-10

    An adaptive Cartesian grid (ACG) concept is presented for the fast and robust numerical solution of the 3D Poisson-Boltzmann Equation (PBE) governing the electrostatic interactions of large-scale biomolecules and highly charged multi-biomolecular assemblies such as ribosomes and viruses. The ACG offers numerous advantages over competing grid topologies such as regular 3D lattices and unstructured grids. For very large biological molecules and multi-biomolecule assemblies, the total number of grid-points is several orders of magnitude less than that required in a conventional lattice grid used in the current PBE solvers thus allowing the end user to obtain accurate and stable nonlinear PBE solutions on a desktop computer. Compared to tetrahedral-based unstructured grids, ACG offers a simpler hierarchical grid structure, which is naturally suited to multigrid, relieves indirect addressing requirements and uses fewer neighboring nodes in the finite difference stencils. Construction of the ACG and determination of the dielectric/ionic maps are straightforward, fast and require minimal user intervention. Charge singularities are eliminated by reformulating the problem to produce the reaction field potential in the molecular interior and the total electrostatic potential in the exterior ionic solvent region. This approach minimizes grid-dependency and alleviates the need for fine grid spacing near atomic charge sites. The technical portion of this paper contains three parts. First, the ACG and its construction for general biomolecular geometries are described. Next, a discrete approximation to the PBE upon this mesh is derived. Finally, the overall solution procedure and multigrid implementation are summarized. Results obtained with the ACG-based PBE solver are presented for: (i) a low dielectric spherical cavity, containing interior point charges, embedded in a high dielectric ionic solvent - analytical solutions are available for this case, thus allowing rigorous

  6. Features of CPB: A Poisson-Boltzmann Solver that Uses an Adaptive Cartesian Grid

    PubMed Central

    Harris, Robert C.; Mackoy, Travis

    2014-01-01

    The capabilities of an adaptive Cartesian grid (ACG)-based Poisson-Boltzmann (PB) solver (CPB) are demonstrated. CPB solves various PB equations with an ACG, built from a hierarchical octree decomposition of the computational domain. This procedure decreases the number of points required, thereby reducing computational demands. Inside the molecule, CPB solves for the reaction-field component (ϕrf) of the electrostatic potential (ϕ), eliminating the charge-induced singularities in ϕ. CPB can also use a least-squares reconstruction method to improve estimates of ϕ at the molecular surface. All surfaces, which include solvent excluded, Gaussians and others, are created analytically, eliminating errors associated with triangulated surfaces. These features allow CPB to produce detailed surface maps of ϕ and compute polar solvation and binding free energies for large biomolecular assemblies, such as ribosomes and viruses, with reduced computational demands compared to other PBE solvers. The reader is referred to http://www.continuum-dynamics.com/solution-mm.html for how to obtain the CPB software. PMID:25430617

  7. AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2013-11-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of the fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Restrictions: Only three or six significant digits options are provided in this version. Unusual features: Most of the codes are in Fortran77 style. Memory allocation functions from Fortran90 and above are used in a few subroutines. Additional comments: The current version of the codes is designed and written for single core/processor desktop machines. Check http://lsec.cc.ac.cn/lubz/afmpb.html for updates and changes. Running time: The running time varies with the number of discretized elements (N) in the system and their distributions. In most cases, it scales linearly as a function of N.

  8. Performance of Nonlinear Finite-Difference Poisson-Boltzmann Solvers.

    PubMed

    Cai, Qin; Hsieh, Meng-Juei; Wang, Jun; Luo, Ray

    2010-01-12

    We implemented and optimized seven finite-difference solvers for the full nonlinear Poisson-Boltzmann equation in biomolecular applications, including four relaxation methods, one conjugate gradient method, and two inexact Newton methods. The performance of the seven solvers was extensively evaluated with a large number of nucleic acids and proteins. Worth noting is the inexact Newton method in our analysis. We investigated the role of linear solvers in its performance by incorporating the incomplete Cholesky conjugate gradient and the geometric multigrid into its inner linear loop. We tailored and optimized both linear solvers for faster convergence rate. In addition, we explored strategies to optimize the successive over-relaxation method to reduce its convergence failures without too much sacrifice in its convergence rate. Specifically we attempted to adaptively change the relaxation parameter and to utilize the damping strategy from the inexact Newton method to improve the successive over-relaxation method. Our analysis shows that the nonlinear methods accompanied with a functional-assisted strategy, such as the conjugate gradient method and the inexact Newton method, can guarantee convergence in the tested molecules. Especially the inexact Newton method exhibits impressive performance when it is combined with highly efficient linear solvers that are tailored for its special requirement. PMID:24723843

  9. Assessment of Linear Finite-Difference Poisson-Boltzmann Solvers

    PubMed Central

    Wang, Jun; Luo, Ray

    2009-01-01

    CPU time and memory usage are two vital issues that any numerical solvers for the Poisson-Boltzmann equation have to face in biomolecular applications. In this study we systematically analyzed the CPU time and memory usage of five commonly used finite-difference solvers with a large and diversified set of biomolecular structures. Our comparative analysis shows that modified incomplete Cholesky conjugate gradient and geometric multigrid are the most efficient in the diversified test set. For the two efficient solvers, our test shows that their CPU times increase approximately linearly with the numbers of grids. Their CPU times also increase almost linearly with the negative logarithm of the convergence criterion at very similar rate. Our comparison further shows that geometric multigrid performs better in the large set of tested biomolecules. However, modified incomplete Cholesky conjugate gradient is superior to geometric multigrid in molecular dynamics simulations of tested molecules. We also investigated other significant components in numerical solutions of the Poisson-Boltzmann equation. It turns out that the time-limiting step is the free boundary condition setup for the linear systems for the selected proteins if the electrostatic focusing is not used. Thus, development of future numerical solvers for the Poisson-Boltzmann equation should balance all aspects of the numerical procedures in realistic biomolecular applications. PMID:20063271

  10. Assessment of linear finite-difference Poisson-Boltzmann solvers.

    PubMed

    Wang, Jun; Luo, Ray

    2010-06-01

    CPU time and memory usage are two vital issues that any numerical solvers for the Poisson-Boltzmann equation have to face in biomolecular applications. In this study, we systematically analyzed the CPU time and memory usage of five commonly used finite-difference solvers with a large and diversified set of biomolecular structures. Our comparative analysis shows that modified incomplete Cholesky conjugate gradient and geometric multigrid are the most efficient in the diversified test set. For the two efficient solvers, our test shows that their CPU times increase approximately linearly with the numbers of grids. Their CPU times also increase almost linearly with the negative logarithm of the convergence criterion at very similar rate. Our comparison further shows that geometric multigrid performs better in the large set of tested biomolecules. However, modified incomplete Cholesky conjugate gradient is superior to geometric multigrid in molecular dynamics simulations of tested molecules. We also investigated other significant components in numerical solutions of the Poisson-Boltzmann equation. It turns out that the time-limiting step is the free boundary condition setup for the linear systems for the selected proteins if the electrostatic focusing is not used. Thus, development of future numerical solvers for the Poisson-Boltzmann equation should balance all aspects of the numerical procedures in realistic biomolecular applications. PMID:20063271

  11. Optimizing electrostatic field calculations with the adaptive Poisson-Boltzmann Solver to predict electric fields at protein-protein interfaces. I. Sampling and focusing.

    PubMed

    Ritchie, Andrew W; Webb, Lauren J

    2013-10-01

    Continuum electrostatics methods are commonly used to calculate electrostatic potentials in proteins and at protein-protein interfaces to aid many types of biophysical studies. Despite their ubiquity throughout the biophysical literature, these calculations are difficult to test against experimental data to determine their accuracy and validity. To address this, we have calculated the Boltzmann-weighted electrostatic field at the midpoint of a nitrile bond placed at a variety of locations on the surface of the protein RalGDS, both in its monomeric form as well as when docked to four different constructs of the protein Rap, and compared the computation results to vibrational absorption energy measurements of the nitrile oscillator. This was done by generating a statistical ensemble of protein structures using enhanced molecular dynamics sampling with the Amber03 force field, followed by solving the linear Poisson-Boltzmann equation for each structure using the Applied Poisson-Boltzmann Solver (APBS) software package. Using a two-stage focusing strategy, we examined numerous second stage box dimensions, grid point densities, box locations, and compared the numerical result to the result obtained from the sum of the numeric reaction field and the analytic Coulomb field. It was found that the reaction field method yielded higher correlation with experiment for the absolute calculation of fields, while the numeric solutions yielded higher correlation with experiment for the relative field calculations. Finer grid spacing typically improved the calculation, although this effect was less pronounced in the reaction field method. These sorts of calculations were also very sensitive to the box location, particularly for the numeric calculations of absolute fields using a 10(3) Å(3) box. PMID:24041016

  12. A treecode-accelerated boundary integral Poisson-Boltzmann solver for electrostatics of solvated biomolecules

    NASA Astrophysics Data System (ADS)

    Geng, Weihua; Krasny, Robert

    2013-08-01

    We present a treecode-accelerated boundary integral (TABI) solver for electrostatics of solvated biomolecules described by the linear Poisson-Boltzmann equation. The method employs a well-conditioned boundary integral formulation for the electrostatic potential and its normal derivative on the molecular surface. The surface is triangulated and the integral equations are discretized by centroid collocation. The linear system is solved by GMRES iteration and the matrix-vector product is carried out by a Cartesian treecode which reduces the cost from O(N2) to O(NlogN), where N is the number of faces in the triangulation. The TABI solver is applied to compute the electrostatic solvation energy in two cases, the Kirkwood sphere and a solvated protein. We present the error, CPU time, and memory usage, and compare results for the Poisson-Boltzmann and Poisson equations. We show that the treecode approximation error can be made smaller than the discretization error, and we compare two versions of the treecode, one with uniform clusters and one with non-uniform clusters adapted to the molecular surface. For the protein test case, we compare TABI results with those obtained using the grid-based APBS code, and we also present parallel TABI simulations using up to eight processors. We find that the TABI solver exhibits good serial and parallel performance combined with relatively simple implementation, efficient memory usage, and geometric adaptability.

  13. Optimizing electrostatic field calculations with the Adaptive Poisson-Boltzmann Solver to predict electric fields at protein-protein interfaces II: explicit near-probe and hydrogen-bonding water molecules.

    PubMed

    Ritchie, Andrew W; Webb, Lauren J

    2014-07-17

    We have examined the effects of including explicit, near-probe solvent molecules in a continuum electrostatics strategy using the linear Poisson-Boltzmann equation with the Adaptive Poisson-Boltzmann Solver (APBS) to calculate electric fields at the midpoint of a nitrile bond both at the surface of a monomeric protein and when docked at a protein-protein interface. Results were compared to experimental vibrational absorption energy measurements of the nitrile oscillator. We examined three methods for selecting explicit water molecules: (1) all water molecules within 5 Å of the nitrile nitrogen; (2) the water molecule closest to the nitrile nitrogen; and (3) any single water molecule hydrogen-bonding to the nitrile. The correlation between absolute field strengths with experimental absorption energies were calculated and it was observed that method 1 was only an improvement for the monomer calculations, while methods 2 and 3 were not significantly different from the purely implicit solvent calculations for all protein systems examined. Upon taking the difference in calculated electrostatic fields and comparing to the difference in absorption frequencies, we typically observed an increase in experimental correlation for all methods, with method 1 showing the largest gain, likely due to the improved absolute monomer correlations using that method. These results suggest that, unlike with quantum mechanical methods, when calculating absolute fields using entirely classical models, implicit solvent is typically sufficient and additional work to identify hydrogen-bonding or nearest waters does not significantly impact the results. Although we observed that a sphere of solvent near the field of interest improved results for relative field calculations, it should not be consider a panacea for all situations. PMID:24446740

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

    PubMed

    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

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

    PubMed

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

    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. PMID:26747797

  16. Progress in developing Poisson-Boltzmann equation solvers

    PubMed Central

    Li, Chuan; Li, Lin; Petukh, Marharyta; Alexov, Emil

    2013-01-01

    This review outlines the recent progress made in developing more accurate and efficient solutions to model electrostatics in systems comprised of bio-macromolecules and nano-objects, the last one referring to objects that do not have biological function themselves but nowadays are frequently used in biophysical and medical approaches in conjunction with bio-macromolecules. The problem of modeling macromolecular electrostatics is reviewed from two different angles: as a mathematical task provided the specific definition of the system to be modeled and as a physical problem aiming to better capture the phenomena occurring in the real experiments. In addition, specific attention is paid to methods to extend the capabilities of the existing solvers to model large systems toward applications of calculations of the electrostatic potential and energies in molecular motors, mitochondria complex, photosynthetic machinery and systems involving large nano-objects. PMID:24199185

  17. Progress in developing Poisson-Boltzmann equation solvers.

    PubMed

    Li, Chuan; Li, Lin; Petukh, Marharyta; Alexov, Emil

    2013-03-01

    This review outlines the recent progress made in developing more accurate and efficient solutions to model electrostatics in systems comprised of bio-macromolecules and nano-objects, the last one referring to objects that do not have biological function themselves but nowadays are frequently used in biophysical and medical approaches in conjunction with bio-macromolecules. The problem of modeling macromolecular electrostatics is reviewed from two different angles: as a mathematical task provided the specific definition of the system to be modeled and as a physical problem aiming to better capture the phenomena occurring in the real experiments. In addition, specific attention is paid to methods to extend the capabilities of the existing solvers to model large systems toward applications of calculations of the electrostatic potential and energies in molecular motors, mitochondria complex, photosynthetic machinery and systems involving large nano-objects. PMID:24199185

  18. An Adaptive Fast Multipole Boundary Element Method for Poisson-Boltzmann Electrostatics

    SciTech Connect

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, Jonathan

    2009-01-01

    The numerical solution of the Poisson Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of the fast multipole method (FMM). The overall algorithm shows an order N complexity in both the computational cost and memory usage. Here, we present an updated version of the solver by using an adaptive FMM for accelerating the convolution type matrix-vector multiplications. The adaptive algorithm, when compared to our previous nonadaptive one, not only significantly improves the performance of the overall memory usage but also remarkably speeds the calculation because of an improved load balancing between the local- and far-field calculations. We have also implemented a node-patch discretization scheme that leads to a reduction of unknowns by a factor of 2 relative to the constant element method without sacrificing accuracy. As a result of these improvements, the new solver makes the PB calculation truly feasible for large-scale biomolecular systems such as a 30S ribosome molecule even on a typical 2008 desktop computer.

  19. A GPU-accelerated direct-sum boundary integral Poisson-Boltzmann solver

    NASA Astrophysics Data System (ADS)

    Geng, Weihua; Jacob, Ferosh

    2013-06-01

    In this paper, we present a GPU-accelerated direct-sum boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov subspace based linear algebraic solver such as the GMRES. The molecular surfaces are discretized with flat triangles and centroid collocation. To speed up our method, we take advantage of the parallel nature of the boundary integral formulation and parallelize the schemes within CUDA shared memory architecture on GPU. The schemes use only 11N+6Nc size-of-double device memory for a biomolecule with N triangular surface elements and Nc partial charges. Numerical tests of these schemes show well-maintained accuracy and fast convergence. The GPU implementation using one GPU card (Nvidia Tesla M2070) achieves 120-150X speed-up to the implementation using one CPU (Intel L5640 2.27 GHz). With our approach, solving PB equations on well-discretized molecular surfaces with up to 300,000 boundary elements will take less than about 10 min, hence our approach is particularly suitable for fast electrostatics computations on small to medium biomolecules.

  20. ADAPTIVE FINITE ELEMENT MODELING TECHNIQUES FOR THE POISSON-BOLTZMANN EQUATION

    PubMed Central

    HOLST, MICHAEL; MCCAMMON, JAMES ANDREW; YU, ZEYUN; ZHOU, YOUNGCHENG; ZHU, YUNRONG

    2011-01-01

    We consider the design of an effective and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the two-term regularization technique for the continuous problem recently proposed by Chen, Holst, and Xu based on the removal of the singular electrostatic potential inside biomolecules; this technique made possible the development of the first complete solution and approximation theory for the Poisson-Boltzmann equation, the first provably convergent discretization, and also allowed for the development of a provably convergent AFEM. However, in practical implementation, this two-term regularization exhibits numerical instability. Therefore, we examine a variation of this regularization technique which can be shown to be less susceptible to such instability. We establish a priori estimates and other basic results for the continuous regularized problem, as well as for Galerkin finite element approximations. We show that the new approach produces regularized continuous and discrete problems with the same mathematical advantages of the original regularization. We then design an AFEM scheme for the new regularized problem, and show that the resulting AFEM scheme is accurate and reliable, by proving a contraction result for the error. This result, which is one of the first results of this type for nonlinear elliptic problems, is based on using continuous and discrete a priori L∞ estimates to establish quasi-orthogonality. To provide a high-quality geometric model as input to the AFEM algorithm, we also describe a class of feature-preserving adaptive mesh generation algorithms designed specifically for constructing meshes of biomolecular structures, based on the intrinsic local structure tensor of the molecular surface. All of the algorithms described in the article are implemented in the Finite Element Toolkit (FETK), developed and maintained at UCSD. The stability advantages of the new regularization scheme

  1. Numerical Poisson-Boltzmann Model for Continuum Membrane Systems.

    PubMed

    Botello-Smith, Wesley M; Liu, Xingping; Cai, Qin; Li, Zhilin; Zhao, Hongkai; Luo, Ray

    2013-01-01

    Membrane protein systems are important computational research topics due to their roles in rational drug design. In this study, we developed a continuum membrane model utilizing a level set formulation under the numerical Poisson-Boltzmann framework within the AMBER molecular mechanics suite for applications such as protein-ligand binding affinity and docking pose predictions. Two numerical solvers were adapted for periodic systems to alleviate possible edge effects. Validation on systems ranging from organic molecules to membrane proteins up to 200 residues, demonstrated good numerical properties. This lays foundations for sophisticated models with variable dielectric treatments and second-order accurate modeling of solvation interactions. PMID:23439886

  2. Adapting Poisson-Boltzmann to the self-consistent mean field theory: Application to protein side-chain modeling

    NASA Astrophysics Data System (ADS)

    Koehl, Patrice; Orland, Henri; Delarue, Marc

    2011-08-01

    We present an extension of the self-consistent mean field theory for protein side-chain modeling in which solvation effects are included based on the Poisson-Boltzmann (PB) theory. In this approach, the protein is represented with multiple copies of its side chains. Each copy is assigned a weight that is refined iteratively based on the mean field energy generated by the rest of the protein, until self-consistency is reached. At each cycle, the variational free energy of the multi-copy system is computed; this free energy includes the internal energy of the protein that accounts for vdW and electrostatics interactions and a solvation free energy term that is computed using the PB equation. The method converges in only a few cycles and takes only minutes of central processing unit time on a commodity personal computer. The predicted conformation of each residue is then set to be its copy with the highest weight after convergence. We have tested this method on a database of hundred highly refined NMR structures to circumvent the problems of crystal packing inherent to x-ray structures. The use of the PB-derived solvation free energy significantly improves prediction accuracy for surface side chains. For example, the prediction accuracies for χ1 for surface cysteine, serine, and threonine residues improve from 68%, 35%, and 43% to 80%, 53%, and 57%, respectively. A comparison with other side-chain prediction algorithms demonstrates that our approach is consistently better in predicting the conformations of exposed side chains.

  3. Poisson-Boltzmann-Nernst-Planck model

    NASA Astrophysics Data System (ADS)

    Zheng, Qiong; Wei, Guo-Wei

    2011-05-01

    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

  4. Poisson-Boltzmann-Nernst-Planck model.

    PubMed

    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

  5. Poisson-Boltzmann-Nernst-Planck model

    SciTech Connect

    Zheng Qiong; Wei Guowei

    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

  6. Electrostatic forces in the Poisson-Boltzmann systems

    PubMed Central

    Xiao, Li; Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray

    2013-01-01

    Continuum modeling of electrostatic interactions based upon numerical solutions of the Poisson-Boltzmann equation has been widely used in structural and functional analyses of biomolecules. A limitation of the numerical strategies is that it is conceptually difficult to incorporate these types of models into molecular mechanics simulations, mainly because of the issue in assigning atomic forces. In this theoretical study, we first derived the Maxwell stress tensor for molecular systems obeying the full nonlinear Poisson-Boltzmann equation. We further derived formulations of analytical electrostatic forces given the Maxwell stress tensor and discussed the relations of the formulations with those published in the literature. We showed that the formulations derived from the Maxwell stress tensor require a weaker condition for its validity, applicable to nonlinear Poisson-Boltzmann systems with a finite number of singularities such as atomic point charges and the existence of discontinuous dielectric as in the widely used classical piece-wise constant dielectric models. PMID:24028101

  7. The Poisson-Boltzmann model for tRNA

    PubMed Central

    Gruziel, Magdalena; Grochowski, Pawel; Trylska, Joanna

    2008-01-01

    Using tRNA molecule as an example, we evaluate the applicability of the Poisson-Boltzmann model to highly charged systems such as nucleic acids. Particularly, we describe the effect of explicit crystallographic divalent ions and water molecules, ionic strength of the solvent, and the linear approximation to the Poisson-Boltzmann equation on the electrostatic potential and electrostatic free energy. We calculate and compare typical similarity indices and measures, such as Hodgkin index and root mean square deviation. Finally, we introduce a modification to the nonlinear Poisson-Boltzmann equation, which accounts in a simple way for the finite size of mobile ions, by applying a cutoff in the concentration formula for ionic distribution at regions of high electrostatic potentials. We test the influence of this ionic concentration cutoff on the electrostatic properties of tRNA. PMID:18432617

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

    PubMed Central

    Colmenares, José; Galizia, Antonella; Ortiz, Jesús; Clematis, Andrea; Rocchia, Walter

    2014-01-01

    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. PMID:25013789

  9. A combined MPI-CUDA parallel solution of linear and nonlinear Poisson-Boltzmann equation.

    PubMed

    Colmenares, José; Galizia, Antonella; Ortiz, Jesús; Clematis, Andrea; Rocchia, Walter

    2014-01-01

    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. PMID:25013789

  10. A comparison between simulation and poisson-boltzmann fields

    NASA Astrophysics Data System (ADS)

    Pettitt, B. Montgomery; Valdeavella, C. V.

    1999-11-01

    The electrostatic potentials from molecular dynamics (MD) trajectories and Poisson-Boltzmann calculations on a tetra peptide are compared to understand the validity of the resulting free energy surface. The Tuftsin peptide with sequence, Thr-Lys-Pro-Arg, in water is used for the comparison. The results obtained from the analysis of the MD trajectories for the total electrostatic potential at points on a grid using the Ewald technique are compared with the solution to the Poisson-Boltzmann (PB) equation averaged over the same set of configurations. The latter was solved using an optimal set of dielectric constant parameters. Structural averaging of the field over the MD simulation was examined in the context of the PB results. The detailed spatial variation of the electrostatic potential on the molecular surface are not qualitatively reproducible from MD to PB. Implications of using such field calculations and the implied free energies are discussed.

  11. Multilevel Methods for the Poisson-Boltzmann Equation

    NASA Astrophysics Data System (ADS)

    Holst, Michael Jay

    We consider the numerical solution of the Poisson -Boltzmann equation (PBE), a three-dimensional second order nonlinear elliptic partial differential equation arising in biophysics. This problem has several interesting features impacting numerical algorithms, including discontinuous coefficients representing material interfaces, rapid nonlinearities, and three spatial dimensions. Similar equations occur in various applications, including nuclear physics, semiconductor physics, population genetics, astrophysics, and combustion. In this thesis, we study the PBE, discretizations, and develop multilevel-based methods for approximating the solutions of these types of equations. We first outline the physical model and derive the PBE, which describes the electrostatic potential of a large complex biomolecule lying in a solvent. We next study the theoretical properties of the linearized and nonlinear PBE using standard function space methods; since this equation has not been previously studied theoretically, we provide existence and uniqueness proofs in both the linearized and nonlinear cases. We also analyze box-method discretizations of the PBE, establishing several properties of the discrete equations which are produced. In particular, we show that the discrete nonlinear problem is well-posed. We study and develop linear multilevel methods for interface problems, based on algebraic enforcement of Galerkin or variational conditions, and on coefficient averaging procedures. Using a stencil calculus, we show that in certain simplified cases the two approaches are equivalent, with different averaging procedures corresponding to different prolongation operators. We also develop methods for nonlinear problems based on a nonlinear multilevel method, and on linear multilevel methods combined with a globally convergent damped-inexact-Newton method. We derive a necessary and sufficient descent condition for the inexact-Newton direction, enabling the development of extremely

  12. Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation

    PubMed Central

    Botello-Smith, Wesley M.; Luo, Ray

    2016-01-01

    Continuum solvent models have been widely used in biomolecular modeling applications. Recently much attention has been given to inclusion of implicit membrane into existing continuum Poisson-Boltzmann solvent models to extend their applications to membrane systems. Inclusion of an implicit membrane complicates numerical solutions of the underlining Poisson-Boltzmann equation due to the dielectric inhomogeneity on the boundary surfaces of a computation grid. This can be alleviated by the use of the periodic boundary condition, a common practice in electrostatic computations in particle simulations. The conjugate gradient and successive over-relaxation methods are relatively straightforward to be adapted to periodic calculations, but their convergence rates are quite low, limiting their applications to free energy simulations that require a large number of conformations to be processed. To accelerate convergence, the Incomplete Cholesky preconditioning and the geometric multi-grid methods have been extended to incorporate periodicity for biomolecular applications. Impressive convergence behaviors were found as in the previous applications of these numerical methods to tested biomolecules and MMPBSA calculations. PMID:26389966

  13. Applications of MMPBSA to Membrane Proteins I: Efficient Numerical Solutions of Periodic Poisson-Boltzmann Equation.

    PubMed

    Botello-Smith, Wesley M; Luo, Ray

    2015-10-26

    Continuum solvent models have been widely used in biomolecular modeling applications. Recently much attention has been given to inclusion of implicit membranes into existing continuum Poisson-Boltzmann solvent models to extend their applications to membrane systems. Inclusion of an implicit membrane complicates numerical solutions of the underlining Poisson-Boltzmann equation due to the dielectric inhomogeneity on the boundary surfaces of a computation grid. This can be alleviated by the use of the periodic boundary condition, a common practice in electrostatic computations in particle simulations. The conjugate gradient and successive over-relaxation methods are relatively straightforward to be adapted to periodic calculations, but their convergence rates are quite low, limiting their applications to free energy simulations that require a large number of conformations to be processed. To accelerate convergence, the Incomplete Cholesky preconditioning and the geometric multigrid methods have been extended to incorporate periodicity for biomolecular applications. Impressive convergence behaviors were found as in the previous applications of these numerical methods to tested biomolecules and MMPBSA calculations. PMID:26389966

  14. Polyelectrolyte Microcapsules: Ion Distributions from a Poisson-Boltzmann Model

    NASA Astrophysics Data System (ADS)

    Tang, Qiyun; Denton, Alan R.; Rozairo, Damith; Croll, Andrew B.

    2014-03-01

    Recent experiments have shown that polystyrene-polyacrylic-acid-polystyrene (PS-PAA-PS) triblock copolymers in a solvent mixture of water and toluene can self-assemble into spherical microcapsules. Suspended in water, the microcapsules have a toluene core surrounded by an elastomer triblock shell. The longer, hydrophilic PAA blocks remain near the outer surface of the shell, becoming charged through dissociation of OH functional groups in water, while the shorter, hydrophobic PS blocks form a networked (glass or gel) structure. Within a mean-field Poisson-Boltzmann theory, we model these polyelectrolyte microcapsules as spherical charged shells, assuming different dielectric constants inside and outside the capsule. By numerically solving the nonlinear Poisson-Boltzmann equation, we calculate the radial distribution of anions and cations and the osmotic pressure within the shell as a function of salt concentration. Our predictions, which can be tested by comparison with experiments, may guide the design of microcapsules for practical applications, such as drug delivery. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

  15. Beyond Poisson-Boltzmann: Numerical Sampling of Charge Density Fluctuations.

    PubMed

    Poitevin, Frédéric; Delarue, Marc; Orland, Henri

    2016-07-01

    We present a method aimed at sampling charge density fluctuations in Coulomb systems. The derivation follows from a functional integral representation of the partition function in terms of charge density fluctuations. Starting from the mean-field solution given by the Poisson-Boltzmann equation, an original approach is proposed to numerically sample fluctuations around it, through the propagation of a Langevin-like stochastic partial differential equation (SPDE). The diffusion tensor of the SPDE can be chosen so as to avoid the numerical complexity linked to long-range Coulomb interactions, effectively rendering the theory completely local. A finite-volume implementation of the SPDE is described, and the approach is illustrated with preliminary results on the study of a system made of two like-charge ions immersed in a bath of counterions. PMID:27075231

  16. Polarizable Atomic Multipole Solutes in a Poisson-Boltzmann Continuum

    PubMed Central

    Schnieders, Michael J.; Baker, Nathan A.; Ren, Pengyu; Ponder, Jay W.

    2008-01-01

    Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager used vacuum properties of small molecules, including polarizability, dipole moment and size, to predict experimentally known permittivities of neat liquids via the Poisson equation. Since this important advance in understanding the condensed phase, a large number of computational methods have been developed to study solutes embedded in a continuum via numerical solutions to the Poisson-Boltzmann equation (PBE). Only recently have the classical force fields used for studying biomolecules begun to include explicit polarization in their functional forms. Here we describe the theory underlying a newly developed Polarizable Multipole Poisson-Boltzmann (PMPB) continuum electrostatics model, which builds on the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. As an application of the PMPB methodology, results are presented for several small folded proteins studied by molecular dynamics in explicit water as well as embedded in the PMPB continuum. The dipole moment of each protein increased on average by a factor of 1.27 in explicit water and 1.26 in continuum solvent. The essentially identical electrostatic response in both models suggests that PMPB electrostatics offers an efficient alternative to sampling explicit solvent molecules for a variety of interesting applications, including binding energies, conformational analysis, and pKa prediction. Introduction of 150 mM salt lowered the electrostatic solvation energy between 2–13 kcal/mole, depending on the formal charge of the protein, but had only a

  17. Influence of Grid Spacing in Poisson-Boltzmann Equation Binding Energy Estimation.

    PubMed

    Harris, Robert C; Boschitsch, Alexander H; Fenley, Marcia O

    2013-08-13

    Grid-based solvers of the Poisson-Boltzmann, PB, equation are routinely used to estimate electrostatic binding, ΔΔGel, and solvation, ΔGel, free energies. The accuracies of such estimates are subject to grid discretization errors from the finite difference approximation to the PB equation. Here, we show that the grid discretization errors in ΔΔGel are more significant than those in ΔGel, and can be divided into two parts: (i) errors associated with the relative positioning of the grid and (ii) systematic errors associated with grid spacing. The systematic error in particular is significant for methods, such as the molecular mechanics PB surface area, MM-PBSA, approach that predict electrostatic binding free energies by averaging over an ensemble of molecular conformations. Although averaging over multiple conformations can control for the error associated with grid placement, it will not eliminate the systematic error, which can only be controlled by reducing grid spacing. The present study indicates that the widely-used grid spacing of 0.5 Å produces unacceptable errors in ΔΔGel, even though its predictions of ΔGel are adequate for the cases considered here. Although both grid discretization errors generally increase with grid spacing, the relative sizes of these errors differ according to the solute-solvent dielectric boundary definition. The grid discretization errors are generally smaller on the Gaussian surface used in the present study than on either the solvent-excluded or van der Waals surfaces, which both contain more surface discontinuities (e.g., sharp edges and cusps). Additionally, all three molecular surfaces converge to very different estimates of ΔΔGel. PMID:23997692

  18. Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson-Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Watanabe, Hirofumi; Okiyama, Yoshio; Nakano, Tatsuya; Tanaka, Shigenori

    2010-11-01

    We developed FMO-PB method, which incorporates solvation effects into the Fragment Molecular Orbital calculation with the Poisson-Boltzmann equation. This method retains good accuracy in energy calculations with reduced computational time. We calculated the solvation free energies for polyalanines, Alpha-1 peptide, tryptophan cage, and complex of estrogen receptor and 17 β-estradiol to show the applicability of this method for practical systems. From the calculated results, it has been confirmed that the FMO-PB method is useful for large biomolecules in solution. We also discussed the electric charges which are used in solving the Poisson-Boltzmann equation.

  19. Dielectric Boundary Forces in Numerical Poisson-Boltzmann Methods: Theory and Numerical Strategies.

    PubMed

    Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray

    2011-10-01

    Continuum modeling of electrostatic interactions based upon the numerical solutions of the Poisson-Boltzmann equation has been widely adopted in biomolecular applications. To extend their applications to molecular dynamics and energy minimization, robust and efficient methodologies to compute solvation forces must be developed. In this study, we have first reviewed the theory for the computation of dielectric boundary forces based on the definition of the Maxwell stress tensor. This is followed by a new formulation of the dielectric boundary force suitable for the finite-difference Poisson-Boltzmann methods. We have validated the new formulation with idealized analytical systems and realistic molecular systems. PMID:22125339

  20. Dielectric boundary force in numerical Poisson-Boltzmann methods: Theory and numerical strategies

    NASA Astrophysics Data System (ADS)

    Cai, Qin; Ye, Xiang; Wang, Jun; Luo, Ray

    2011-10-01

    Continuum modeling of electrostatic interactions based upon the numerical solutions of the Poisson-Boltzmann equation has been widely adopted in biomolecular applications. To extend their applications to molecular dynamics and energy minimization, robust and efficient methodologies to compute solvation forces must be developed. In this study, we have first reviewed the theory for the computation of dielectric boundary force based on the definition of the Maxwell stress tensor. This is followed by a new formulation of the dielectric boundary force suitable for the finite-difference Poisson-Boltzmann methods. We have validated the new formulation with idealized analytical systems and realistic molecular systems.

  1. Solution of the nonlinear Poisson-Boltzmann equation: Application to ionic diffusion in cementitious materials

    SciTech Connect

    Arnold, J.; Kosson, D.S.; Garrabrants, A.; Meeussen, J.C.L.; Sloot, H.A. van der

    2013-02-15

    A robust numerical solution of the nonlinear Poisson-Boltzmann equation for asymmetric polyelectrolyte solutions in discrete pore geometries is presented. Comparisons to the linearized approximation of the Poisson-Boltzmann equation reveal that the assumptions leading to linearization may not be appropriate for the electrochemical regime in many cementitious materials. Implications of the electric double layer on both partitioning of species and on diffusive release are discussed. The influence of the electric double layer on anion diffusion relative to cation diffusion is examined.

  2. Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

    PubMed

    Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

    2016-08-01

    The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol. PMID:27323006

  3. Beyond Poisson-Boltzmann: fluctuations and fluid structure in a self-consistent theory.

    PubMed

    Buyukdagli, S; Blossey, R

    2016-09-01

    Poisson-Boltzmann (PB) theory is the classic approach to soft matter electrostatics and has been applied to numerous physical chemistry and biophysics problems. Its essential limitations are in its neglect of correlation effects and fluid structure. Recently, several theoretical insights have allowed the formulation of approaches that go beyond PB theory in a systematic way. In this topical review, we provide an update on the developments achieved in the self-consistent formulations of correlation-corrected Poisson-Boltzmann theory. We introduce a corresponding system of coupled non-linear equations for both continuum electrostatics with a uniform dielectric constant, and a structured solvent-a dipolar Coulomb fluid-including non-local effects. While the approach is only approximate and also limited to corrections in the so-called weak fluctuation regime, it allows us to include physically relevant effects, as we show for a range of applications of these equations. PMID:27357125

  4. The charge conserving Poisson-Boltzmann equations: Existence, uniqueness, and maximum principle

    SciTech Connect

    Lee, Chiun-Chang

    2014-05-15

    The present article is concerned with the charge conserving Poisson-Boltzmann (CCPB) equation in high-dimensional bounded smooth domains. The CCPB equation is a Poisson-Boltzmann type of equation with nonlocal coefficients. First, under the Robin boundary condition, we get the existence of weak solutions to this equation. The main approach is variational, based on minimization of a logarithm-type energy functional. To deal with the regularity of weak solutions, we establish a maximum modulus estimate for the standard Poisson-Boltzmann (PB) equation to show that weak solutions of the CCPB equation are essentially bounded. Then the classical solutions follow from the elliptic regularity theorem. Second, a maximum principle for the CCPB equation is established. In particular, we show that in the case of global electroneutrality, the solution achieves both its maximum and minimum values at the boundary. However, in the case of global non-electroneutrality, the solution may attain its maximum value at an interior point. In addition, under certain conditions on the boundary, we show that the global non-electroneutrality implies pointwise non-electroneutrality.

  5. Between algorithm and model: different Molecular Surface definitions for the Poisson-Boltzmann based electrostatic characterization of biomolecules in solution.

    PubMed

    Decherchi, Sergio; Colmenares, José; Catalano, Chiara Eva; Spagnuolo, Michela; Alexov, Emil; Rocchia, Walter

    2013-01-01

    The definition of a molecular surface which is physically sound and computationally efficient is a very interesting and long standing problem in the implicit solvent continuum modeling of biomolecular systems as well as in the molecular graphics field. In this work, two molecular surfaces are evaluated with respect to their suitability for electrostatic computation as alternatives to the widely used Connolly-Richards surface: the blobby surface, an implicit Gaussian atom centered surface, and the skin surface. As figures of merit, we considered surface differentiability and surface area continuity with respect to atom positions, and the agreement with explicit solvent simulations. Geometric analysis seems to privilege the skin to the blobby surface, and points to an unexpected relationship between the non connectedness of the surface, caused by interstices in the solute volume, and the surface area dependence on atomic centers. In order to assess the ability to reproduce explicit solvent results, specific software tools have been developed to enable the use of the skin surface in Poisson-Boltzmann calculations with the DelPhi solver. Results indicate that the skin and Connolly surfaces have a comparable performance from this last point of view. PMID:23519863

  6. Scalable Adaptive Multilevel Solvers for Multiphysics Problems

    SciTech Connect

    Xu, Jinchao

    2014-12-01

    In this project, we investigated adaptive, parallel, and multilevel methods for numerical modeling of various real-world applications, including Magnetohydrodynamics (MHD), complex fluids, Electromagnetism, Navier-Stokes equations, and reservoir simulation. First, we have designed improved mathematical models and numerical discretizaitons for viscoelastic fluids and MHD. Second, we have derived new a posteriori error estimators and extended the applicability of adaptivity to various problems. Third, we have developed multilevel solvers for solving scalar partial differential equations (PDEs) as well as coupled systems of PDEs, especially on unstructured grids. Moreover, we have integrated the study between adaptive method and multilevel methods, and made significant efforts and advances in adaptive multilevel methods of the multi-physics problems.

  7. Poisson-Boltzmann thermodynamics of counterions confined by curved hard walls

    NASA Astrophysics Data System (ADS)

    Šamaj, Ladislav; Trizac, Emmanuel

    2016-01-01

    We consider a set of identical mobile pointlike charges (counterions) confined to a domain with curved hard walls carrying a uniform fixed surface charge density, the system as a whole being electroneutral. Three domain geometries are considered: a pair of parallel plates, the cylinder, and the sphere. The particle system in thermal equilibrium is assumed to be described by the nonlinear Poisson-Boltzmann theory. While the effectively one-dimensional plates and the two-dimensional cylinder have already been solved, the three-dimensional sphere problem is not integrable. It is shown that the contact density of particles at the charged surface is determined by a first-order Abel differential equation of the second kind which is a counterpart of Enig's equation in the critical theory of gravitation and combustion or explosion. This equation enables us to construct the exact series solutions of the contact density in the regions of small and large surface charge densities. The formalism provides, within the mean-field Poisson-Boltzmann framework, the complete thermodynamics of counterions inside a charged sphere (salt-free system).

  8. Sensitivities to parameterization in the size-modified Poisson-Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Harris, Robert C.; Boschitsch, Alexander H.; Fenley, Marcia O.

    2014-02-01

    Experimental results have demonstrated that the numbers of counterions surrounding nucleic acids differ from those predicted by the nonlinear Poisson-Boltzmann equation, NLPBE. Some studies have fit these data against the ion size in the size-modified Poisson-Boltzmann equation, SMPBE, but the present study demonstrates that other parameters, such as the Stern layer thickness and the molecular surface definition, can change the number of bound ions by amounts comparable to varying the ion size. These parameters will therefore have to be fit simultaneously against experimental data. In addition, the data presented here demonstrate that the derivative, SK, of the electrostatic binding free energy, ΔGel, with respect to the logarithm of the salt concentration is sensitive to these parameters, and experimental measurements of SK could be used to parameterize the model. However, although better values for the Stern layer thickness and ion size and better molecular surface definitions could improve the model's predictions of the numbers of ions around biomolecules and SK, ΔGel itself is more sensitive to parameters, such as the interior dielectric constant, which in turn do not significantly affect the distributions of ions around biomolecules. Therefore, improved estimates of the ion size and Stern layer thickness to use in the SMPBE will not necessarily improve the model's predictions of ΔGel.

  9. Sensitivities to parameterization in the size-modified Poisson-Boltzmann equation.

    PubMed

    Harris, Robert C; Boschitsch, Alexander H; Fenley, Marcia O

    2014-02-21

    Experimental results have demonstrated that the numbers of counterions surrounding nucleic acids differ from those predicted by the nonlinear Poisson-Boltzmann equation, NLPBE. Some studies have fit these data against the ion size in the size-modified Poisson-Boltzmann equation, SMPBE, but the present study demonstrates that other parameters, such as the Stern layer thickness and the molecular surface definition, can change the number of bound ions by amounts comparable to varying the ion size. These parameters will therefore have to be fit simultaneously against experimental data. In addition, the data presented here demonstrate that the derivative, SK, of the electrostatic binding free energy, ΔGel, with respect to the logarithm of the salt concentration is sensitive to these parameters, and experimental measurements of SK could be used to parameterize the model. However, although better values for the Stern layer thickness and ion size and better molecular surface definitions could improve the model's predictions of the numbers of ions around biomolecules and SK, ΔGel itself is more sensitive to parameters, such as the interior dielectric constant, which in turn do not significantly affect the distributions of ions around biomolecules. Therefore, improved estimates of the ion size and Stern layer thickness to use in the SMPBE will not necessarily improve the model's predictions of ΔGel. PMID:24559370

  10. Poisson-Boltzmann thermodynamics of counterions confined by curved hard walls.

    PubMed

    Šamaj, Ladislav; Trizac, Emmanuel

    2016-01-01

    We consider a set of identical mobile pointlike charges (counterions) confined to a domain with curved hard walls carrying a uniform fixed surface charge density, the system as a whole being electroneutral. Three domain geometries are considered: a pair of parallel plates, the cylinder, and the sphere. The particle system in thermal equilibrium is assumed to be described by the nonlinear Poisson-Boltzmann theory. While the effectively one-dimensional plates and the two-dimensional cylinder have already been solved, the three-dimensional sphere problem is not integrable. It is shown that the contact density of particles at the charged surface is determined by a first-order Abel differential equation of the second kind which is a counterpart of Enig's equation in the critical theory of gravitation and combustion or explosion. This equation enables us to construct the exact series solutions of the contact density in the regions of small and large surface charge densities. The formalism provides, within the mean-field Poisson-Boltzmann framework, the complete thermodynamics of counterions inside a charged sphere (salt-free system). PMID:26871116

  11. Solution of the nonlinear Poisson-Boltzmann equation using pseudo-transient continuation and the finite element method.

    PubMed

    Shestakov, A I; Milovich, J L; Noy, A

    2002-03-01

    The nonlinear Poisson-Boltzmann (PB) equation is solved using Newton-Krylov iterations coupled with pseudo-transient continuation. The PB potential is used to compute the electrostatic energy and evaluate the force on a user-specified contour. The PB solver is embedded in a existing, 3D, massively parallel, unstructured-grid, finite element code. Either Dirichlet or mixed boundary conditions are allowed. The latter specifies surface charges, approximates far-field conditions, or linearizes conditions "regulating" the surface charge. Stability and robustness are proved using results for backward Euler differencing of diffusion equations. Potentials and energies of charged spheres and plates are computed and results compared to analysis. An approximation to the potential of the nonlinear, spherical charge is derived by combining two analytic formulae. The potential and force due to a conical probe interacting with a flat plate are computed for two types of boundary conditions: constant potential and constant charge. The second case is compared with direct force measurements by chemical force microscopy. The problem is highly nonlinear-surface potentials of the linear and nonlinear PB equations differ by over an order of magnitude. Comparison of the simulated and experimentally measured forces shows that approximately half of the surface carboxylic acid groups, of density 1/(0.2 nm2), ionize in the electrolyte implying surface charges of 0.4 C/m2, surface potentials of 0.27 V, and a force of 0.6 nN when the probe and plate are 8.7 nm apart. PMID:16290441

  12. Elliptic Solvers for Adaptive Mesh Refinement Grids

    SciTech Connect

    Quinlan, D.J.; Dendy, J.E., Jr.; Shapira, Y.

    1999-06-03

    We are developing multigrid methods that will efficiently solve elliptic problems with anisotropic and discontinuous coefficients on adaptive grids. The final product will be a library that provides for the simplified solution of such problems. This library will directly benefit the efforts of other Laboratory groups. The focus of this work is research on serial and parallel elliptic algorithms and the inclusion of our black-box multigrid techniques into this new setting. The approach applies the Los Alamos object-oriented class libraries that greatly simplify the development of serial and parallel adaptive mesh refinement applications. In the final year of this LDRD, we focused on putting the software together; in particular we completed the final AMR++ library, we wrote tutorials and manuals, and we built example applications. We implemented the Fast Adaptive Composite Grid method as the principal elliptic solver. We presented results at the Overset Grid Conference and other more AMR specific conferences. We worked on optimization of serial and parallel performance and published several papers on the details of this work. Performance remains an important issue and is the subject of continuing research work.

  13. Langevin Poisson-Boltzmann equation: point-like ions and water dipoles near a charged surface.

    PubMed

    Gongadze, Ekaterina; van Rienen, Ursula; Kralj-Iglič, Veronika; Iglič, Aleš

    2011-06-01

    Water ordering near a charged membrane surface is important for many biological processes such as binding of ligands to a membrane or transport of ions across it. In this work, the mean-field Poisson-Boltzmann theory for point-like ions, describing an electrolyte solution in contact with a planar charged surface, is modified by including the orientational ordering of water. Water molecules are considered as Langevin dipoles, while the number density of water is assumed to be constant everywhere in the electrolyte solution. It is shown that the dielectric permittivity of an electrolyte close to a charged surface is decreased due to the increased orientational ordering of water dipoles. The dielectric permittivity close to the charged surface is additionally decreased due to the finite size of ions and dipoles. PMID:21613667

  14. Electrostatic interactions in protein solution--a comparison between Poisson-Boltzmann and Monte Carlo calculations.

    PubMed

    Fushiki, M; Svensson, B; Jönsson, B; Woodward, C E

    1991-09-01

    The accuracy of the Poisson-Boltzmann (PB) approximation and its linearized version is investigated by comparison to results obtained from Monte Carlo simulations. The dependence of the calcium binding constant of the protein calbindin as a function of salt concentration and mutation is used as a test case. The protein is modeled as a collection of charged and neutral spheres immersed in the electrolyte solution. The PB equation is solved using a finite difference technique on a grid in a spherical polar coordinate system, which is the preferred choice for a globular protein like calbindin. Both MC and PB give quantitative agreement with experimental results. The linearized PB equation is almost as accurate, but it becomes less reliable in systems with divalent ions. However, the linearized PB equation fails to describe the concentration profiles for cations and anions outside the protein even in a 1:1 salt solution. PMID:1790295

  15. Membrane potential and ion partitioning in an erythrocyte using the Poisson-Boltzmann equation.

    PubMed

    Barbosa, Nathalia S V; Lima, Eduardo R A; Boström, Mathias; Tavares, Frederico W

    2015-05-28

    In virtually all mammal cells, we can observe a much higher concentration of potassium ions inside the cell and vice versa for sodium ions. Classical theories ignore the specific ion effects and the difference in the thermodynamic reference states between intracellular and extracellular environments. Usually, this differential ion partitioning across a cell membrane is attributed exclusively to the active ion transport. Our aim is to investigate how much the dispersion forces contribute to active ion pumps in an erythrocyte (red blood cell) as well as the correction of chemical potential reference states between intracellular and extracellular environments. The ionic partition and the membrane potential in an erythrocyte are analyzed by the modified Poisson-Boltzmann equation, considering nonelectrostatic interactions between ions and macromolecules. Results show that the nonelectrostatic potential calculated by Lifshitz theory has only a small influence with respect to the high concentration of K(+) in the intracellular environment in comparison with Na(+). PMID:25941952

  16. Poisson-Boltzmann study of the effective electrostatic interaction between colloids at an electrolyte interface

    NASA Astrophysics Data System (ADS)

    Majee, Arghya; Bier, Markus; Dietrich, S.

    2016-08-01

    The effective electrostatic interaction between a pair of colloids, both of them located close to each other at an electrolyte interface, is studied by employing the full, nonlinear Poisson-Boltzmann (PB) theory within classical density functional theory. Using a simplified yet appropriate model, all contributions to the effective interaction are obtained exactly, albeit numerically. The comparison between our results and those obtained within linearized PB theory reveals that the latter overestimates these contributions significantly at short inter-particle separations. Whereas the surface contributions to the linear and the nonlinear PB results differ only quantitatively, the line contributions show qualitative differences at short separations. Moreover, a dependence of the line contribution on the solvation properties of the two adjacent fluids is found, which is absent within the linear theory. Our results are expected to enrich the understanding of effective interfacial interactions between colloids.

  17. Analytic Thermodynamic Calculations for an Immobilized Molecule under Poisson-Boltzmann Interactions using a Spheroidal Geometry

    NASA Astrophysics Data System (ADS)

    Ambia-Garrido, Joaquin; Pettitt, Montgomery

    2008-03-01

    The change in some thermodynamic quantities such as Gibbs' free energy, entropy and enthalpy of the binding of a particle tethered to a surface or particle are analytically calculated. These particles are considered ellipsoids and submerged in a liquid. The ionic strength of the media allows the linearized version of the Poisson-Boltzmann equation (from the theory of the double layer interaction) to properly describe the interactions between an ion penetrable spheroid and a hard plate. We believe that this is an adequate model for a DNA chip and the predicted electrostatic effects suggest the feasibility of electronic control and detection of DNA hybridization and design of chips underline avoiding the DNA folding problem.

  18. Poisson-Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the PyGBe code

    NASA Astrophysics Data System (ADS)

    Cooper, Christopher D.; Barba, Lorena A.

    2016-05-01

    Interactions between surfaces and proteins occur in many vital processes and are crucial in biotechnology: the ability to control specific interactions is essential in fields like biomaterials, biomedical implants and biosensors. In the latter case, biosensor sensitivity hinges on ligand proteins adsorbing on bioactive surfaces with a favorable orientation, exposing reaction sites to target molecules. Protein adsorption, being a free-energy-driven process, is difficult to study experimentally. This paper develops and evaluates a computational model to study electrostatic interactions of proteins and charged nanosurfaces, via the Poisson-Boltzmann equation. We extended the implicit-solvent model used in the open-source code PyGBe to include surfaces of imposed charge or potential. This code solves the boundary integral formulation of the Poisson-Boltzmann equation, discretized with surface elements. PyGBe has at its core a treecode-accelerated Krylov iterative solver, resulting in O(N log N) scaling, with further acceleration on hardware via multi-threaded execution on GPUs. It computes solvation and surface free energies, providing a framework for studying the effect of electrostatics on adsorption. We derived an analytical solution for a spherical charged surface interacting with a spherical dielectric cavity, and used it in a grid-convergence study to build evidence on the correctness of our approach. The study showed the error decaying with the average area of the boundary elements, i.e., the method is O(1 / N) , which is consistent with our previous verification studies using PyGBe. We also studied grid-convergence using a real molecular geometry (protein G B1 D4‧), in this case using Richardson extrapolation (in the absence of an analytical solution) and confirmed the O(1 / N) scaling. With this work, we can now access a completely new family of problems, which no other major bioelectrostatics solver, e.g. APBS, is capable of dealing with. PyGBe is open

  19. Poisson-Boltzmann model for protein-surface electrostatic interactions and grid-convergence study using the PyGBe code

    NASA Astrophysics Data System (ADS)

    Cooper, Christopher D.; Barba, Lorena A.

    2016-05-01

    Interactions between surfaces and proteins occur in many vital processes and are crucial in biotechnology: the ability to control specific interactions is essential in fields like biomaterials, biomedical implants and biosensors. In the latter case, biosensor sensitivity hinges on ligand proteins adsorbing on bioactive surfaces with a favorable orientation, exposing reaction sites to target molecules. Protein adsorption, being a free-energy-driven process, is difficult to study experimentally. This paper develops and evaluates a computational model to study electrostatic interactions of proteins and charged nanosurfaces, via the Poisson-Boltzmann equation. We extended the implicit-solvent model used in the open-source code PyGBe to include surfaces of imposed charge or potential. This code solves the boundary integral formulation of the Poisson-Boltzmann equation, discretized with surface elements. PyGBe has at its core a treecode-accelerated Krylov iterative solver, resulting in O(N log N) scaling, with further acceleration on hardware via multi-threaded execution on GPUs. It computes solvation and surface free energies, providing a framework for studying the effect of electrostatics on adsorption. We derived an analytical solution for a spherical charged surface interacting with a spherical dielectric cavity, and used it in a grid-convergence study to build evidence on the correctness of our approach. The study showed the error decaying with the average area of the boundary elements, i.e., the method is O(1 / N) , which is consistent with our previous verification studies using PyGBe. We also studied grid-convergence using a real molecular geometry (protein G B1 D4‧), in this case using Richardson extrapolation (in the absence of an analytical solution) and confirmed the O(1 / N) scaling. With this work, we can now access a completely new family of problems, which no other major bioelectrostatics solver, e.g. APBS, is capable of dealing with. PyGBe is open

  20. Binding of phosphorus-containing inhibitors to thermolysin studied by the Poisson-Boltzmann method.

    PubMed Central

    Shen, J.; Wendoloski, J.

    1995-01-01

    Zinc endopeptidase thermolysin can be inhibited by a series of phosphorus-containing peptide analogues, Cbz-Gly-psi (PO2)-X-Leu-Y-R (ZGp(X)L(y)R), where X = NH, O, or CH2; Y = NH or O; R = Leu, Ala, Gly, Phe, H, or CH3. The affinity correlation as well as an X-ray crystallography study suggest that these inhibitors bind to thermolysin in an identical mode. In this work, we calculate the electrostatic binding free energies for a series of 13 phosphorus-containing inhibitors with modifications at X, Y, and R moieties using finite difference solution to the Poisson-Boltzmann equation. A method has been developed to include the solvation entropy changes due to binding different ligands to a macromolecule. We demonstrate that the electrostatic energy and empirically derived solvation entropy can account for most of the binding energy differences in this series. By analyzing the binding contribution from individual residues, we show that the energy of a hydrogen bond is not confined to the donor and acceptor. In particular, the positive charges on Zn and Arg 203, which are not the acceptors, contribute significantly to the hydrogen bonds between two amides of ZGpLL and the thermolysin. PMID:7795520

  1. Unsteady electroosmosis in a microchannel with Poisson-Boltzmann charge distribution.

    PubMed

    Chang, Chien C; Kuo, Chih-Yu; Wang, Chang-Yi

    2011-11-01

    The present study is concerned with unsteady electroosmotic flow (EOF) in a microchannel with the electric charge distribution described by the Poisson-Boltzmann (PB) equation. The nonlinear PB equation is solved by a systematic perturbation with respect to the parameter λ which measures the strength of the wall zeta potential relative to the thermal potential. In the small λ limits (λ<1), we recover the linearized PB equation - the Debye-Hückel approximation. The solutions obtained by using only three terms in the perturbation series are shown to be accurate with errors <1% for λ up to 2. The accurate solution to the PB equation is then used to solve the electrokinetic fluid transport equation for two types of unsteady flow: transient flow driven by a suddenly applied voltage and oscillatory flow driven by a time-harmonic voltage. The solution for the transient flow has important implications on EOF as an effective means for transporting electrolytes in microchannels with various electrokinetic widths. On the other hand, the solution for the oscillatory flow is shown to have important physical implications on EOF in mixing electrolytes in terms of the amplitude and phase of the resulting time-harmonic EOF rate, which depends on the applied frequency and the electrokinetic width of the microchannel as well as on the parameter λ. PMID:22072500

  2. Calculation of electron transfer reorganization energies using the finite difference Poisson-Boltzmann model.

    PubMed Central

    Sharp, K A

    1998-01-01

    A description is given of a method to calculate the electron transfer reorganization energy (lambda) in proteins using the linear or nonlinear Poisson-Boltzmann (PB) equation. Finite difference solutions to the linear PB equation are then used to calculate lambda for intramolecular electron transfer reactions in the photosynthetic reaction center from Rhodopseudomonas viridis and the ruthenated heme proteins cytochrome c, myoglobin, and cytochrome b and for intermolecular electron transfer between two cytochrome c molecules. The overall agreement with experiment is good considering both the experimental and computational difficulties in estimating lambda. The calculations show that acceptor/donor separation and position of the cofactors with respect to the protein/solvent boundary are equally important and, along with the overall polarizability of the protein, are the major determinants of lambda. In agreement with previous studies, the calculations show that the protein provides a low reorganization environment for electron transfer. Agreement with experiment is best if the protein polarizability is modeled with a low (<8) average effective dielectric constant. The effect of buried waters on the reorganization energy of the photosynthetic reaction center was examined and found to make a contribution ranging from 0.05 eV to 0.27 eV, depending on the donor/acceptor pair. PMID:9512022

  3. Exact solution of the unidimensional Poisson-Boltzmann equation for a 1:2 (2:1) electrolyte.

    PubMed Central

    Andrietti, F; Peres, A; Pezzotta, R

    1976-01-01

    The unidimensional Poisson-Boltzmann equation for a 1:2 (2:1) electrolyte has been solved analytically. The results have been compared with those obtained from the linearized equation. It is shown that in physiological conditions the difference may be greater than 10%. The value of the derivative of the potential in x=0, (dpsi/dx)x=0, has been used by many authors in the evaluation of the superficial charges of biological membranes. The value of (dpsi/dx)x-0 have also been compared with the ones derived from the linearized equation. The difference may be greater than 25%. Our results suggest that the linearization of the Poisson-Boltzmann equation for a 1:2(2:1) electrolyte may be greatly misleading. PMID:963209

  4. Numerical Considerations in the Computation of the Electrostatic Free Energy of Interaction within the Poisson-Boltzmann Theory

    NASA Astrophysics Data System (ADS)

    Micu, Alexandru M.; Bagheri, Babak; Ilin, Andrew V.; Scott, Ridgway; Pettitt, B. Montgomery

    1997-09-01

    We evaluate two different ways of calculating the contribution of the electrostatic stress to the free energy integral based on Sharp and Hönig's method within the finite difference nonlinear Poisson-Boltzmann equation method with the University of Houston Brownian Dynamics program. We show that only one of these approaches gives consistent results in the limit of zero ionic concentration for interactions of the order of magnitude of the hydrogen bond. The results are compared with results from both the linear Poisson-Boltzmann equation and the Debye-Hückel theory, for ion concentrations within the limits of validity of these approximate methods. We demonstrate this by application to DNA molecules.

  5. Adaptive kinetic-fluid solvers for heterogeneous computing architectures

    NASA Astrophysics Data System (ADS)

    Zabelok, Sergey; Arslanbekov, Robert; Kolobov, Vladimir

    2015-12-01

    We show feasibility and benefits of porting an adaptive multi-scale kinetic-fluid code to CPU-GPU systems. Challenges are due to the irregular data access for adaptive Cartesian mesh, vast difference of computational cost between kinetic and fluid cells, and desire to evenly load all CPUs and GPUs during grid adaptation and algorithm refinement. Our Unified Flow Solver (UFS) combines Adaptive Mesh Refinement (AMR) with automatic cell-by-cell selection of kinetic or fluid solvers based on continuum breakdown criteria. Using GPUs enables hybrid simulations of mixed rarefied-continuum flows with a million of Boltzmann cells each having a 24 × 24 × 24 velocity mesh. We describe the implementation of CUDA kernels for three modules in UFS: the direct Boltzmann solver using the discrete velocity method (DVM), the Direct Simulation Monte Carlo (DSMC) solver, and a mesoscopic solver based on the Lattice Boltzmann Method (LBM), all using adaptive Cartesian mesh. Double digit speedups on single GPU and good scaling for multi-GPUs have been demonstrated.

  6. Ionic screening of charged impurities in electrolytically gated graphene: A partially linearized Poisson-Boltzmann model.

    PubMed

    Sharma, P; Mišković, Z L

    2015-10-01

    We present a model describing the electrostatic interactions across a structure that consists of a single layer of graphene with large area, lying above an oxide substrate of finite thickness, with its surface exposed to a thick layer of liquid electrolyte containing salt ions. Our goal is to analyze the co-operative screening of the potential fluctuation in a doped graphene due to randomness in the positions of fixed charged impurities in the oxide by the charge carriers in graphene and by the mobile ions in the diffuse layer of the electrolyte. In order to account for a possibly large potential drop in the diffuse later that may arise in an electrolytically gated graphene, we use a partially linearized Poisson-Boltzmann (PB) model of the electrolyte, in which we solve a fully nonlinear PB equation for the surface average of the potential in one dimension, whereas the lateral fluctuations of the potential in graphene are tackled by linearizing the PB equation about the average potential. In this way, we are able to describe the regime of equilibrium doping of graphene to large densities for arbitrary values of the ion concentration without restrictions to the potential drop in the electrolyte. We evaluate the electrostatic Green's function for the partially linearized PB model, which is used to express the screening contributions of the graphene layer and the nearby electrolyte by means of an effective dielectric function. We find that, while the screened potential of a single charged impurity at large in-graphene distances exhibits a strong dependence on the ion concentration in the electrolyte and on the doping density in graphene, in the case of a spatially correlated two-dimensional ensemble of impurities, this dependence is largely suppressed in the autocovariance of the fluctuating potential. PMID:26450303

  7. Multigrid solution of the nonlinear Poisson-Boltzmann equation and calculation of titration curves.

    PubMed Central

    Oberoi, H; Allewell, N M

    1993-01-01

    Although knowledge of the pKa values and charge states of individual residues is critical to understanding the role of electrostatic effects in protein structure and function, calculating these quantities is challenging because of the sensitivity of these parameters to the position and distribution of charges. Values for many different proteins which agree well with experimental results have been obtained with modified Tanford-Kirkwood theory in which the protein is modeled as a sphere (reviewed in Ref. 1); however, convergence is more difficult to achieve with finite difference methods, in which the protein is mapped onto a grid and derivatives of the potential function are calculated as differences between the values of the function at grid points (reviewed in Ref. 6). Multigrid methods, in which the size of the grid is varied from fine to coarse in several cycles, decrease computational time, increase rates of convergence, and improve agreement with experiment. Both the accuracy and computational advantage of the multigrid approach increase with grid size, because the time required to achieve a solution increases slowly with grid size. We have implemented a multigrid procedure for solving the nonlinear Poisson-Boltzmann equation, and, using lysozyme as a test case, compared calculations for several crystal forms, different refinement procedures, and different charge assignment schemes. The root mean square difference between calculated and experimental pKa values for the crystal structure which yields best agreement with experiment (1LZT) is 1.1 pH units, with the differences in calculated and experimental pK values being less than 0.6 pH units for 16 out of 21 residues. The calculated titration curves of several residues are biphasic. Images FIGURE 8 PMID:8369451

  8. Elliptic Solvers with Adaptive Mesh Refinement on Complex Geometries

    SciTech Connect

    Phillip, B.

    2000-07-24

    Adaptive Mesh Refinement (AMR) is a numerical technique for locally tailoring the resolution computational grids. Multilevel algorithms for solving elliptic problems on adaptive grids include the Fast Adaptive Composite grid method (FAC) and its parallel variants (AFAC and AFACx). Theory that confirms the independence of the convergence rates of FAC and AFAC on the number of refinement levels exists under certain ellipticity and approximation property conditions. Similar theory needs to be developed for AFACx. The effectiveness of multigrid-based elliptic solvers such as FAC, AFAC, and AFACx on adaptively refined overlapping grids is not clearly understood. Finally, a non-trivial eye model problem will be solved by combining the power of using overlapping grids for complex moving geometries, AMR, and multilevel elliptic solvers.

  9. Incorporating Dipolar Solvents with Variable Density in Poisson-Boltzmann Electrostatics

    PubMed Central

    Azuara, Cyril; Orland, Henri; Bon, Michael; Koehl, Patrice; Delarue, Marc

    2008-01-01

    We describe a new way to calculate the electrostatic properties of macromolecules that goes beyond the classical Poisson-Boltzmann treatment with only a small extra CPU cost. The solvent region is no longer modeled as a homogeneous dielectric media but rather as an assembly of self-orienting interacting dipoles of variable density. The method effectively unifies both the Poisson-centric view and the Langevin Dipole model. The model results in a variable dielectric constant \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}{\\epsilon}({\\vec{r}})\\end{equation*}\\end{document} in the solvent region and also in a variable solvent density \\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{pmc} \\usepackage[Euler]{upgreek} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}{\\rho}({\\vec{r}})\\end{equation*}\\end{document} that depends on the nature of the closest exposed solute atoms. The model was calibrated using small molecules and ions solvation data with only two adjustable parameters, namely the size and dipolar moment of the solvent. Hydrophobicity scales derived from the solvent density profiles agree very well with independently derived hydrophobicity scales, both at the atomic or residue level. Dimerization interfaces in homodimeric proteins or lipid-binding regions in membrane proteins clearly appear as poorly solvated patches on the solute accessible surface. Comparison of the thermally averaged solvent density of this model with the one derived from molecular dynamics simulations shows qualitative agreement on a coarse-grained level. Because this calculation is much more

  10. Efficient quantum mechanical calculation of solvation free energies based on density functional theory, numerical atomic orbitals and Poisson Boltzmann equation

    NASA Astrophysics Data System (ADS)

    Wang, Mingliang; Wong, Chung F.; Liu, Jianhong; Zhang, Peixin

    2007-07-01

    We have successfully coupled the Kohn-Sham with Poisson-Boltzmann equations to predict the solvation free energy, where the Kohn-Sham equations were solved by implementing the flexible pseudo atomic orbitals as in S IESTA package. It was found that the calculated solvation free energy is in good agreement with experimental results for small neutral molecules, and its standard error is 1.33 kcal/mol, the correlation coefficient is 0.97. Due to its high efficiency and accuracy, the proposed model can be a promising tool for computing solvation free energies in computer aided drug design in future.

  11. Boltzmann Solver with Adaptive Mesh in Velocity Space

    SciTech Connect

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

    2011-05-20

    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.

  12. AN ADAPTIVE PARTICLE-MESH GRAVITY SOLVER FOR ENZO

    SciTech Connect

    Passy, Jean-Claude; Bryan, Greg L.

    2014-11-01

    We describe and implement an adaptive particle-mesh algorithm to solve the Poisson equation for grid-based hydrodynamics codes with nested grids. The algorithm is implemented and extensively tested within the astrophysical code Enzo against the multigrid solver available by default. We find that while both algorithms show similar accuracy for smooth mass distributions, the adaptive particle-mesh algorithm is more accurate for the case of point masses, and is generally less noisy. We also demonstrate that the two-body problem can be solved accurately in a configuration with nested grids. In addition, we discuss the effect of subcycling, and demonstrate that evolving all the levels with the same timestep yields even greater precision.

  13. PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics.

    PubMed

    Azuara, Cyril; Lindahl, Erik; Koehl, Patrice; Orland, Henri; Delarue, Marc

    2006-07-01

    We describe a new way to calculate the electrostatic properties of macromolecules which eliminates the assumption of a constant dielectric value in the solvent region, resulting in a Generalized Poisson-Boltzmann-Langevin equation (GPBLE). We have implemented a web server (http://lorentz.immstr.pasteur.fr/pdb_hydro.php) that both numerically solves this equation and uses the resulting water density profiles to place water molecules at preferred sites of hydration. Surface atoms with high or low hydration preference can be easily displayed using a simple PyMol script, allowing for the tentative prediction of the dimerization interface in homodimeric proteins, or lipid binding regions in membrane proteins. The web site includes options that permit mutations in the sequence as well as reconstruction of missing side chain and/or main chain atoms. These tools are accessible independently from the electrostatics calculation, and can be used for other modeling purposes. We expect this web server to be useful to structural biologists, as the knowledge of solvent density should prove useful to get better fits at low resolution for X-ray diffraction data and to computational biologists, for whom these profiles could improve the calculation of interaction energies in water between ligands and receptors in docking simulations. PMID:16845031

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

    PubMed

    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. PMID:25278358

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

    NASA Astrophysics Data System (ADS)

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

    2015-12-01

    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.

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

    PubMed

    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. PMID:26723595

  17. Cooperative solutions coupling a geometry engine and adaptive solver codes

    NASA Technical Reports Server (NTRS)

    Dickens, Thomas P.

    1995-01-01

    Follow-on work has progressed in using Aero Grid and Paneling System (AGPS), a geometry and visualization system, as a dynamic real time geometry monitor, manipulator, and interrogator for other codes. In particular, AGPS has been successfully coupled with adaptive flow solvers which iterate, refining the grid in areas of interest, and continuing on to a solution. With the coupling to the geometry engine, the new grids represent the actual geometry much more accurately since they are derived directly from the geometry and do not use refits to the first-cut grids. Additional work has been done with design runs where the geometric shape is modified to achieve a desired result. Various constraints are used to point the solution in a reasonable direction which also more closely satisfies the desired results. Concepts and techniques are presented, as well as examples of sample case studies. Issues such as distributed operation of the cooperative codes versus running all codes locally and pre-calculation for performance are discussed. Future directions are considered which will build on these techniques in light of changing computer environments.

  18. Adaptively truncated Hilbert spaces for Hamiltonian-based impurity solvers

    NASA Astrophysics Data System (ADS)

    Go, Ara; Millis, Andrew

    We investigate truncations of the exponentially large Hilbert space in the exact diagonalization (ED) as an impurity solver for the dynamical mean-field theory (DMFT). A key issue is to maintain the high degree of numerical accuracy required in the construction of Greens functions. We test various truncation schemes with similar number of Slater determinants in both Hilbert spaces for the ground state and a particle- or a hole-excited state, and show that the excited states play an important role in accurate computation as well as the ground state. Appropriate truncation for both spaces enables us to compute the accurate self-energy of the impurity Hamiltonian with up to eight correlated orbitals hybridized with a sufficient number of bath orbitals to obtain converged solutions of the self-consistent equation in the DMFT, which is not solvable by the original ED. Application to spin-orbit coupled multi-orbital models and the one-dimensional Hubbard model and comparison to results from exact diagonalization and the configuration interaction based impurity solvers demonstrate the power of the method. This work was supported by the US Department of Energy under Grants No. DE-FG02-04ER46169 and DE-SC0006613.

  19. An assessment of the adaptive unstructured tetrahedral grid, Euler Flow Solver Code FELISA

    NASA Technical Reports Server (NTRS)

    Djomehri, M. Jahed; Erickson, Larry L.

    1994-01-01

    A three-dimensional solution-adaptive Euler flow solver for unstructured tetrahedral meshes is assessed, and the accuracy and efficiency of the method for predicting sonic boom pressure signatures about simple generic models are demonstrated. Comparison of computational and wind tunnel data and enhancement of numerical solutions by means of grid adaptivity are discussed. The mesh generation is based on the advancing front technique. The FELISA code consists of two solvers, the Taylor-Galerkin and the Runge-Kutta-Galerkin schemes, both of which are spacially discretized by the usual Galerkin weighted residual finite-element methods but with different explicit time-marching schemes to steady state. The solution-adaptive grid procedure is based on either remeshing or mesh refinement techniques. An alternative geometry adaptive procedure is also incorporated.

  20. Kinetic solvers with adaptive mesh in phase space.

    PubMed

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

    2013-12-01

    An adaptive mesh in phase space (AMPS) methodology has been developed for solving multidimensional kinetic equations by the discrete velocity method. A Cartesian mesh for both configuration (r) and velocity (v) spaces is produced using a "tree of trees" (ToT) data structure. The r mesh is automatically generated around embedded boundaries, and is dynamically adapted to local solution properties. The v mesh is created on-the-fly in each r cell. Mappings between neighboring v-space trees is implemented for the advection operator in r space. We have developed algorithms for solving the full Boltzmann and linear Boltzmann equations with AMPS. Several recent innovations were used to calculate the discrete Boltzmann collision integral with dynamically adaptive v mesh: the importance sampling, multipoint projection, and variance reduction methods. We have developed an efficient algorithm for calculating the linear Boltzmann collision integral for elastic and inelastic collisions of hot light particles in a Lorentz gas. Our AMPS technique has been demonstrated for simulations of hypersonic rarefied gas flows, ion and electron kinetics in weakly ionized plasma, radiation and light-particle transport through thin films, and electron streaming in semiconductors. We have shown that AMPS allows minimizing the number of cells in phase space to reduce the computational cost and memory usage for solving challenging kinetic problems. PMID:24483578

  1. Kinetic solvers with adaptive mesh in phase space

    NASA Astrophysics Data System (ADS)

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

    2013-12-01

    An adaptive mesh in phase space (AMPS) methodology has been developed for solving multidimensional kinetic equations by the discrete velocity method. A Cartesian mesh for both configuration (r) and velocity (v) spaces is produced using a “tree of trees” (ToT) data structure. The r mesh is automatically generated around embedded boundaries, and is dynamically adapted to local solution properties. The v mesh is created on-the-fly in each r cell. Mappings between neighboring v-space trees is implemented for the advection operator in r space. We have developed algorithms for solving the full Boltzmann and linear Boltzmann equations with AMPS. Several recent innovations were used to calculate the discrete Boltzmann collision integral with dynamically adaptive v mesh: the importance sampling, multipoint projection, and variance reduction methods. We have developed an efficient algorithm for calculating the linear Boltzmann collision integral for elastic and inelastic collisions of hot light particles in a Lorentz gas. Our AMPS technique has been demonstrated for simulations of hypersonic rarefied gas flows, ion and electron kinetics in weakly ionized plasma, radiation and light-particle transport through thin films, and electron streaming in semiconductors. We have shown that AMPS allows minimizing the number of cells in phase space to reduce the computational cost and memory usage for solving challenging kinetic problems.

  2. Boltzmann equation solver adapted to emergent chemical non-equilibrium

    SciTech Connect

    Birrell, Jeremiah; Wilkening, Jon; Rafelski, Johann

    2015-01-15

    We present a novel method to solve the spatially homogeneous and isotropic relativistic Boltzmann equation. We employ a basis set of orthogonal polynomials dynamically adapted to allow for emergence of chemical non-equilibrium. Two time dependent parameters characterize the set of orthogonal polynomials, the effective temperature T(t) and phase space occupation factor ϒ(t). In this first paper we address (effectively) massless fermions and derive dynamical equations for T(t) and ϒ(t) such that the zeroth order term of the basis alone captures the particle number density and energy density of each particle distribution. We validate our method and illustrate the reduced computational cost and the ability to easily represent final state chemical non-equilibrium by studying a model problem that is motivated by the physics of the neutrino freeze-out processes in the early Universe, where the essential physical characteristics include reheating from another disappearing particle component (e{sup ±}-annihilation)

  3. Algorithms and data structures for adaptive multigrid elliptic solvers

    NASA Technical Reports Server (NTRS)

    Vanrosendale, J.

    1983-01-01

    Adaptive refinement and the complicated data structures required to support it are discussed. These data structures must be carefully tuned, especially in three dimensions where the time and storage requirements of algorithms are crucial. Another major issue is grid generation. The options available seem to be curvilinear fitted grids, constructed on iterative graphics systems, and unfitted Cartesian grids, which can be constructed automatically. On several grounds, including storage requirements, the second option seems preferrable for the well behaved scalar elliptic problems considered here. A variety of techniques for treatment of boundary conditions on such grids are reviewed. A new approach, which may overcome some of the difficulties encountered with previous approaches, is also presented.

  4. Adaptive Multilevel Second-Generation Wavelet Collocation Elliptic Solver: A Cure for High Viscosity Contrasts

    NASA Astrophysics Data System (ADS)

    Kevlahan, N. N.; Vasilyev, O. V.; Yuen, D. A.

    2003-12-01

    An adaptive multilevel wavelet collocation method for solving multi-dimensional elliptic problems with localized structures is developed. The method is based on the general class of multi-dimensional second generation wavelets and is an extension of the dynamically adaptive second generation wavelet collocation method for evolution problems. Wavelet decomposition is used for grid adaptation and interpolation, while O(N) hierarchical finite difference scheme, which takes advantage of wavelet multilevel decomposition, is used for derivative calculations. The multilevel structure of the wavelet approximation provides a natural way to obtain the solution on a near optimal grid. In order to accelerate the convergence of the iterative solver, an iterative procedure analogous to the multigrid algorithm is developed. For the problems with slowly varying viscosity simple diagonal preconditioning works. For problems with large laterally varying viscosity contrasts either direct solver on shared-memory machines or multilevel iterative solver with incomplete LU preconditioner may be used. The method is demonstrated for the solution of a number of two-dimensional elliptic test problems with both constant and spatially varying viscosity with multiscale character.

  5. An Adaptive Flow Solver for Air-Borne Vehicles Undergoing Time-Dependent Motions/Deformations

    NASA Technical Reports Server (NTRS)

    Singh, Jatinder; Taylor, Stephen

    1997-01-01

    This report describes a concurrent Euler flow solver for flows around complex 3-D bodies. The solver is based on a cell-centered finite volume methodology on 3-D unstructured tetrahedral grids. In this algorithm, spatial discretization for the inviscid convective term is accomplished using an upwind scheme. A localized reconstruction is done for flow variables which is second order accurate. Evolution in time is accomplished using an explicit three-stage Runge-Kutta method which has second order temporal accuracy. This is adapted for concurrent execution using another proven methodology based on concurrent graph abstraction. This solver operates on heterogeneous network architectures. These architectures may include a broad variety of UNIX workstations and PCs running Windows NT, symmetric multiprocessors and distributed-memory multi-computers. The unstructured grid is generated using commercial grid generation tools. The grid is automatically partitioned using a concurrent algorithm based on heat diffusion. This results in memory requirements that are inversely proportional to the number of processors. The solver uses automatic granularity control and resource management techniques both to balance load and communication requirements, and deal with differing memory constraints. These ideas are again based on heat diffusion. Results are subsequently combined for visualization and analysis using commercial CFD tools. Flow simulation results are demonstrated for a constant section wing at subsonic, transonic, and a supersonic case. These results are compared with experimental data and numerical results of other researchers. Performance results are under way for a variety of network topologies.

  6. Comparison of monovalent and divalent ion distributions around a DNA duplex with molecular dynamics simulation and a Poisson-Boltzmann approach

    PubMed Central

    Robbins, Timothy J.; Ziebarth, Jesse D.; Wang, Yongmei

    2014-01-01

    The ion atmosphere created by monovalent (Na+) or divalent (Mg2+) cations surrounding a B-form DNA duplex were examined using atomistic molecular dynamics (MD) simulations and the nonlinear Poisson-Boltzmann (PB) equation. The ion distributions predicted by the two methods were compared using plots of radial and two-dimensional cation concentrations and by calculating the total number of cations and net solution charge surrounding the DNA. Na+ ion distributions near the DNA were more diffuse in PB calculations than in corresponding MD simulations, with PB calculations predicting lower concentrations near DNA groove sites and phosphate groups and a higher concentration in the region between these locations. Other than this difference, the Na+ distributions generated by the two methods largely agreed, as both predicted similar locations of high Na+ concentration and nearly identical values of the number of cations and the net solution charge at all distances from the DNA. In contrast, there was greater disagreement between the two methods for Mg2+ cation concentration profiles, as both the locations and magnitudes of peaks in Mg2+ concentration were different. Despite experimental and simulation observations that Mg2+ typically maintains its first solvation shell when interacting with nucleic acids, modeling Mg2+ as an unsolvated ion during PB calculations improved the agreement of the Mg2+ ion atmosphere predicted by the two methods and allowed for values of the number of bound ions and net solution charge surrounding the DNA from PB calculations that approached the values observed in MD simulations. PMID:24443090

  7. Parallelization of Unsteady Adaptive Mesh Refinement for Unstructured Navier-Stokes Solvers

    NASA Technical Reports Server (NTRS)

    Schwing, Alan M.; Nompelis, Ioannis; Candler, Graham V.

    2014-01-01

    This paper explores the implementation of the MPI parallelization in a Navier-Stokes solver using adaptive mesh re nement. Viscous and inviscid test problems are considered for the purpose of benchmarking, as are implicit and explicit time advancement methods. The main test problem for comparison includes e ects from boundary layers and other viscous features and requires a large number of grid points for accurate computation. Ex- perimental validation against double cone experiments in hypersonic ow are shown. The adaptive mesh re nement shows promise for a staple test problem in the hypersonic com- munity. Extension to more advanced techniques for more complicated ows is described.

  8. A parallel adaptive finite element simplified spherical harmonics approximation solver for frequency domain fluorescence molecular imaging.

    PubMed

    Lu, Yujie; Zhu, Banghe; Shen, Haiou; Rasmussen, John C; Wang, Ge; Sevick-Muraca, Eva M

    2010-08-21

    Fluorescence molecular imaging/tomography may play an important future role in preclinical research and clinical diagnostics. Time- and frequency-domain fluorescence imaging can acquire more measurement information than the continuous wave (CW) counterpart, improving the image quality of fluorescence molecular tomography. Although diffusion approximation (DA) theory has been extensively applied in optical molecular imaging, high-order photon migration models need to be further investigated to match quantitation provided by nuclear imaging. In this paper, a frequency-domain parallel adaptive finite element solver is developed with simplified spherical harmonics (SP(N)) approximations. To fully evaluate the performance of the SP(N) approximations, a fast time-resolved tetrahedron-based Monte Carlo fluorescence simulator suitable for complex heterogeneous geometries is developed using a convolution strategy to realize the simulation of the fluorescence excitation and emission. The validation results show that high-order SP(N) can effectively correct the modeling errors of the diffusion equation, especially when the tissues have high absorption characteristics or when high modulation frequency measurements are used. Furthermore, the parallel adaptive mesh evolution strategy improves the modeling precision and the simulation speed significantly on a realistic digital mouse phantom. This solver is a promising platform for fluorescence molecular tomography using high-order approximations to the radiative transfer equation. PMID:20671350

  9. Implementation of Implicit Adaptive Mesh Refinement in an Unstructured Finite-Volume Flow Solver

    NASA Technical Reports Server (NTRS)

    Schwing, Alan M.; Nompelis, Ioannis; Candler, Graham V.

    2013-01-01

    This paper explores the implementation of adaptive mesh refinement in an unstructured, finite-volume solver. Unsteady and steady problems are considered. The effect on the recovery of high-order numerics is explored and the results are favorable. Important to this work is the ability to provide a path for efficient, implicit time advancement. A method using a simple refinement sensor based on undivided differences is discussed and applied to a practical problem: a shock-shock interaction on a hypersonic, inviscid double-wedge. Cases are compared to uniform grids without the use of adapted meshes in order to assess error and computational expense. Discussion of difficulties, advances, and future work prepare this method for additional research. The potential for this method in more complicated flows is described.

  10. Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

    NASA Astrophysics Data System (ADS)

    Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

    2014-08-01

    Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver

  11. The development of a solution-adaptive 3D Navier-Stokes solver for turbomachinery

    NASA Astrophysics Data System (ADS)

    Dawes, W. N.

    1991-06-01

    This paper describes the early stages in the development of a solution-adaptive fully three-dimensional Navier-Stokes solver. The compressible, Navier-Stokes equations, closed with k-epsiton turbulence modeling, are discretized on an unstructured mesh formed from tetrahedral computational control volumes. At the mesh generation stage and at stages during the solution process itself, mesh refinement is carried out by flagging cells which satisfy particular critera. These criteria include geometric features such as proximity to wetted surfaces and features associated with the particular flowfield, such as fractional variation of a flow variable over cell faces. Solutions are presented for the highly three-dimensional flows associated with a truncated cylinder in a cross flow, a three-dimensional swept transonic bump, and the corner stall and secondary flow in a transonic compressor cascade.

  12. Acceleration of the chemistry solver for modeling DI engine combustion using dynamic adaptive chemistry (DAC) schemes

    NASA Astrophysics Data System (ADS)

    Shi, Yu; Liang, Long; Ge, Hai-Wen; Reitz, Rolf D.

    2010-03-01

    Acceleration of the chemistry solver for engine combustion is of much interest due to the fact that in practical engine simulations extensive computational time is spent solving the fuel oxidation and emission formation chemistry. A dynamic adaptive chemistry (DAC) scheme based on a directed relation graph error propagation (DRGEP) method has been applied to study homogeneous charge compression ignition (HCCI) engine combustion with detailed chemistry (over 500 species) previously using an R-value-based breadth-first search (RBFS) algorithm, which significantly reduced computational times (by as much as 30-fold). The present paper extends the use of this on-the-fly kinetic mechanism reduction scheme to model combustion in direct-injection (DI) engines. It was found that the DAC scheme becomes less efficient when applied to DI engine simulations using a kinetic mechanism of relatively small size and the accuracy of the original DAC scheme decreases for conventional non-premixed combustion engine. The present study also focuses on determination of search-initiating species, involvement of the NOx chemistry, selection of a proper error tolerance, as well as treatment of the interaction of chemical heat release and the fuel spray. Both the DAC schemes were integrated into the ERC KIVA-3v2 code, and simulations were conducted to compare the two schemes. In general, the present DAC scheme has better efficiency and similar accuracy compared to the previous DAC scheme. The efficiency depends on the size of the chemical kinetics mechanism used and the engine operating conditions. For cases using a small n-heptane kinetic mechanism of 34 species, 30% of the computational time is saved, and 50% for a larger n-heptane kinetic mechanism of 61 species. The paper also demonstrates that by combining the present DAC scheme with an adaptive multi-grid chemistry (AMC) solver, it is feasible to simulate a direct-injection engine using a detailed n-heptane mechanism with 543 species

  13. Adaptation of a Multi-Block Structured Solver for Effective Use in a Hybrid CPU/GPU Massively Parallel Environment

    NASA Astrophysics Data System (ADS)

    Gutzwiller, David; Gontier, Mathieu; Demeulenaere, Alain

    2014-11-01

    Multi-Block structured solvers hold many advantages over their unstructured counterparts, such as a smaller memory footprint and efficient serial performance. Historically, multi-block structured solvers have not been easily adapted for use in a High Performance Computing (HPC) environment, and the recent trend towards hybrid GPU/CPU architectures has further complicated the situation. This paper will elaborate on developments and innovations applied to the NUMECA FINE/Turbo solver that have allowed near-linear scalability with real-world problems on over 250 hybrid GPU/GPU cluster nodes. Discussion will focus on the implementation of virtual partitioning and load balancing algorithms using a novel meta-block concept. This implementation is transparent to the user, allowing all pre- and post-processing steps to be performed using a simple, unpartitioned grid topology. Additional discussion will elaborate on developments that have improved parallel performance, including fully parallel I/O with the ADIOS API and the GPU porting of the computationally heavy CPUBooster convergence acceleration module. Head of HPC and Release Management, Numeca International.

  14. Parallel adaptive mesh-refining scheme on a three-dimensional unstructured tetrahedral mesh and its applications

    NASA Astrophysics Data System (ADS)

    Lian, Y.-Y.; Hsu, K.-H.; Shao, Y.-L.; Lee, Y.-M.; Jeng, Y.-W.; Wu, J.-S.

    2006-12-01

    The development of a parallel three-dimensional (3-D) adaptive mesh refinement (PAMR) scheme for an unstructured tetrahedral mesh using dynamic domain decomposition on a memory-distributed machine is presented in detail. A memory-saving cell-based data structure is designed such that the resulting mesh information can be readily utilized in both node- or cell-based numerical methods. The general procedures include isotropic refinement from one parent cell into eight child cells and then followed by anisotropic refinement which effectively removes hanging nodes. A simple but effective mesh-quality control mechanism is employed to preserve the mesh quality. The resulting parallel performance of this PAMR is found to scale approximately as N for N⩽32. Two test cases, including a particle method (parallel DSMC solver for rarefied gas dynamics) and an equation-based method (parallel Poisson-Boltzmann equation solver for electrostatic field), are used to demonstrate the generality of the PAMR module. It is argued that this PAMR scheme can be applied in any numerical method if the unstructured tetrahedral mesh is adopted.

  15. The extension of a solution-adaptive three-dimensional Navier-Stokes solver toward geometries of arbitrary complexity

    SciTech Connect

    Dawes, W.N. )

    1993-04-01

    This paper describes recent developments to a three-dimensional, unstructured mesh, solution-adaptive Navier-Stokes solver. By adopting a simple, pragmatic but systematic approach to mesh generation, the range of simulations that can be attempted is extended toward arbitrary geometries. The combined benefits of the approach result in a powerful analytical ability. Solutions for a wide range of flows are presented, including a transonic compressor rotor, a centrifugal impeller, a steam turbine nozzle guide vane with casing extraction belt, the internal coolant passage of a radial inflow turbine, and a turbine disk cavity flow.

  16. Predicting stabilizing mutations in proteins using Poisson-Boltzmann based models: study of unfolded state ensemble models and development of a successful binary classifier based on residue interaction energies.

    PubMed

    Estrada, Jorge; Echenique, Pablo; Sancho, Javier

    2015-12-14

    In many cases the stability of a protein has to be increased to permit its biotechnological use. Rational methods of protein stabilization based on optimizing electrostatic interactions have provided some fine successful predictions. However, the precise calculation of stabilization energies remains challenging, one reason being that the electrostatic effects on the unfolded state are often neglected. We have explored here the feasibility of incorporating Poisson-Boltzmann model electrostatic calculations performed on representations of the unfolded state as large ensembles of geometrically optimized conformations calculated using the ProtSA server. Using a data set of 80 electrostatic mutations experimentally tested in two-state proteins, the predictive performance of several such models has been compared to that of a simple one that considers an unfolded structure of non-interacting residues. The unfolded ensemble models, while showing correlation between the predicted stabilization values and the experimental ones, are worse than the simple model, suggesting that the ensembles do not capture well the energetics of the unfolded state. A more attainable goal is classifying potential mutations as either stabilizing or non-stabilizing, rather than accurately calculating their stabilization energies. To implement a fast classification method that can assist in selecting stabilizing mutations, we have used a much simpler electrostatic model based only on the native structure and have determined its precision using different stabilizing energy thresholds. The binary classifier developed finds 7 true stabilizing mutants out of every 10 proposed candidates and can be used as a robust tool to propose stabilizing mutations. PMID:26530878

  17. Understanding of the Effects of Ionic Strength on the Bimolecular Rate Constant between Structurally Identified Redox Enzymes and Charged Substrates Using Numerical Simulations on the Basis of the Poisson-Boltzmann Equation.

    PubMed

    Sugimoto, Yu; Kitazumi, Yuki; Shirai, Osamu; Yamamoto, Masahiro; Kano, Kenji

    2016-03-31

    To understand electrostatic interactions in biomolecules, the bimolecular rate constants (k) between redox enzymes and charged substrates (in this study, redox mediators in the electrode reaction) were evaluated at various ionic strengths (I) for the mediated bioelectrocatalytic reaction. The k value between bilirubin oxidase (BOD) and positively charged mediators increased with I, while that between BOD and negatively charged mediators decreased with I. The opposite trend was observed for the reaction of glucose oxidase (GOD). In the case of noncharged mediators, the k value was independent of I for both BOD and GOD. These results reflect the electrostatic interactions between the enzymes and the mediators. Furthermore, we estimated k/k° (k° being the thermodynamic rate constant) by numerical simulation (finite element method) based on the Poisson-Boltzmann (PB) equation. By considering the charges of individual atoms involved in the amino acids around the substrate binding sites in the enzymes, the simulated k/k° values well reproduced the experimental data. In conclusion, k/k° can be predicted by PB-based simulation as long as the crystal structure of the enzyme and the substrate binding site are known. PMID:26956542

  18. Adaptation of the anelastic solver EULAG to high performance computing architectures.

    NASA Astrophysics Data System (ADS)

    Wójcik, Damian; Ciżnicki, Miłosz; Kopta, Piotr; Kulczewski, Michał; Kurowski, Krzysztof; Piotrowski, Zbigniew; Rojek, Krzysztof; Rosa, Bogdan; Szustak, Łukasz; Wyrzykowski, Roman

    2014-05-01

    In recent years there has been widespread interest in employing heterogeneous and hybrid supercomputing architectures for geophysical research. Especially promising application for the modern supercomputing architectures is the numerical weather prediction (NWP). Adopting traditional NWP codes to the new machines based on multi- and many-core processors, such as GPUs allows to increase computational efficiency and decrease energy consumption. This offers unique opportunity to develop simulations with finer grid resolutions and computational domains larger than ever before. Further, it enables to extend the range of scales represented in the model so that the accuracy of representation of the simulated atmospheric processes can be improved. Consequently, it allows to improve quality of weather forecasts. Coalition of Polish scientific institutions launched a project aimed at adopting EULAG fluid solver for future high-performance computing platforms. EULAG is currently being implemented as a new dynamical core of COSMO Consortium weather prediction framework. The solver code combines features of a stencil and point wise computations. Its communication scheme consists of both halo exchange subroutines and global reduction functions. Within the project, two main modules of EULAG, namely MPDATA advection and iterative GCR elliptic solver are analyzed and optimized. Relevant techniques have been chosen and applied to accelerate code execution on modern HPC architectures: stencil decomposition, block decomposition (with weighting analysis between computation and communication), reduction of inter-cache communication by partitioning of cores into independent teams, cache reusing and vectorization. Experiments with matching computational domain topology to cluster topology are performed as well. The parallel formulation was extended from pure MPI to hybrid MPI - OpenMP approach. Porting to GPU using CUDA directives is in progress. Preliminary results of performance of the

  19. An Immersed Boundary - Adaptive Mesh Refinement solver (IB-AMR) for high fidelity fully resolved wind turbine simulations

    NASA Astrophysics Data System (ADS)

    Angelidis, Dionysios; Sotiropoulos, Fotis

    2015-11-01

    The geometrical details of wind turbines determine the structure of the turbulence in the near and far wake and should be taken in account when performing high fidelity calculations. Multi-resolution simulations coupled with an immersed boundary method constitutes a powerful framework for high-fidelity calculations past wind farms located over complex terrains. We develop a 3D Immersed-Boundary Adaptive Mesh Refinement flow solver (IB-AMR) which enables turbine-resolving LES of wind turbines. The idea of using a hybrid staggered/non-staggered grid layout adopted in the Curvilinear Immersed Boundary Method (CURVIB) has been successfully incorporated on unstructured meshes and the fractional step method has been employed. The overall performance and robustness of the second order accurate, parallel, unstructured solver is evaluated by comparing the numerical simulations against conforming grid calculations and experimental measurements of laminar and turbulent flows over complex geometries. We also present turbine-resolving multi-scale LES considering all the details affecting the induced flow field; including the geometry of the tower, the nacelle and especially the rotor blades of a wind tunnel scale turbine. This material is based upon work supported by the Department of Energy under Award Number DE-EE0005482 and the Sandia National Laboratories.

  20. A new Green's function Monte Carlo algorithm for the solution of the two-dimensional nonlinear Poisson-Boltzmann equation: Application to the modeling of the communication breakdown problem in space vehicles during re-entry

    NASA Astrophysics Data System (ADS)

    Chatterjee, Kausik; Roadcap, John R.; Singh, Surendra

    2014-11-01

    The objective of this paper is the exposition of a recently-developed, novel Green's function Monte Carlo (GFMC) algorithm for the solution of nonlinear partial differential equations and its application to the modeling of the plasma sheath region around a cylindrical conducting object, carrying a potential and moving at low speeds through an otherwise neutral medium. The plasma sheath is modeled in equilibrium through the GFMC solution of the nonlinear Poisson-Boltzmann (NPB) equation. The traditional Monte Carlo based approaches for the solution of nonlinear equations are iterative in nature, involving branching stochastic processes which are used to calculate linear functionals of the solution of nonlinear integral equations. Over the last several years, one of the authors of this paper, K. Chatterjee has been developing a philosophically-different approach, where the linearization of the equation of interest is not required and hence there is no need for iteration and the simulation of branching processes. Instead, an approximate expression for the Green's function is obtained using perturbation theory, which is used to formulate the random walk equations within the problem sub-domains where the random walker makes its walks. However, as a trade-off, the dimensions of these sub-domains have to be restricted by the limitations imposed by perturbation theory. The greatest advantage of this approach is the ease and simplicity of parallelization stemming from the lack of the need for iteration, as a result of which the parallelization procedure is identical to the parallelization procedure for the GFMC solution of a linear problem. The application area of interest is in the modeling of the communication breakdown problem during a space vehicle's re-entry into the atmosphere. However, additional application areas are being explored in the modeling of electromagnetic propagation through the atmosphere/ionosphere in UHF/GPS applications.

  1. An Adaptive Fourier Filter for Relaxing Time Stepping Constraints for Explicit Solvers

    SciTech Connect

    Gelb, Anne; Archibald, Richard K

    2015-01-01

    Filtering is necessary to stabilize piecewise smooth solutions. The resulting diffusion stabilizes the method, but may fail to resolve the solution near discontinuities. Moreover, high order filtering still requires cost prohibitive time stepping. This paper introduces an adaptive filter that controls spurious modes of the solution, but is not unnecessarily diffusive. Consequently we are able to stabilize the solution with larger time steps, but also take advantage of the accuracy of a high order filter.

  2. A Solution Adaptive Structured/Unstructured Overset Grid Flow Solver with Applications to Helicopter Rotor Flows

    NASA Technical Reports Server (NTRS)

    Duque, Earl P. N.; Biswas, Rupak; Strawn, Roger C.

    1995-01-01

    This paper summarizes a method that solves both the three dimensional thin-layer Navier-Stokes equations and the Euler equations using overset structured and solution adaptive unstructured grids with applications to helicopter rotor flowfields. The overset structured grids use an implicit finite-difference method to solve the thin-layer Navier-Stokes/Euler equations while the unstructured grid uses an explicit finite-volume method to solve the Euler equations. Solutions on a helicopter rotor in hover show the ability to accurately convect the rotor wake. However, isotropic subdivision of the tetrahedral mesh rapidly increases the overall problem size.

  3. Spectral solver for multi-scale plasma physics simulations with dynamically adaptive number of moments

    DOE PAGESBeta

    Vencels, Juris; Delzanno, Gian Luca; Johnson, Alec; Peng, Ivy Bo; Laure, Erwin; Markidis, Stefano

    2015-06-01

    A spectral method for kinetic plasma simulations based on the expansion of the velocity distribution function in a variable number of Hermite polynomials is presented. The method is based on a set of non-linear equations that is solved to determine the coefficients of the Hermite expansion satisfying the Vlasov and Poisson equations. In this paper, we first show that this technique combines the fluid and kinetic approaches into one framework. Second, we present an adaptive strategy to increase and decrease the number of Hermite functions dynamically during the simulation. The technique is applied to the Landau damping and two-stream instabilitymore » test problems. Performance results show 21% and 47% saving of total simulation time in the Landau and two-stream instability test cases, respectively.« less

  4. Spectral solver for multi-scale plasma physics simulations with dynamically adaptive number of moments

    SciTech Connect

    Vencels, Juris; Delzanno, Gian Luca; Johnson, Alec; Peng, Ivy Bo; Laure, Erwin; Markidis, Stefano

    2015-06-01

    A spectral method for kinetic plasma simulations based on the expansion of the velocity distribution function in a variable number of Hermite polynomials is presented. The method is based on a set of non-linear equations that is solved to determine the coefficients of the Hermite expansion satisfying the Vlasov and Poisson equations. In this paper, we first show that this technique combines the fluid and kinetic approaches into one framework. Second, we present an adaptive strategy to increase and decrease the number of Hermite functions dynamically during the simulation. The technique is applied to the Landau damping and two-stream instability test problems. Performance results show 21% and 47% saving of total simulation time in the Landau and two-stream instability test cases, respectively.

  5. Development of a scalable gas-dynamics solver with adaptive mesh refinement

    NASA Astrophysics Data System (ADS)

    Korkut, Burak

    There are various computational physics areas in which Direct Simulation Monte Carlo (DSMC) and Particle in Cell (PIC) methods are being employed. The accuracy of results from such simulations depend on the fidelity of the physical models being used. The computationally demanding nature of these problems make them ideal candidates to make use of modern supercomputers. The software developed to run such simulations also needs special attention so that the maintainability and extendability is considered with the recent numerical methods and programming paradigms. Suited for gas-dynamics problems, a software called SUGAR (Scalable Unstructured Gas dynamics with Adaptive mesh Refinement) has recently been developed and written in C++ and MPI. Physical and numerical models were added to this framework to simulate ion thruster plumes. SUGAR is used to model the charge-exchange (CEX) reactions occurring between the neutral and ion species as well as the induced electric field effect due to ions. Multiple adaptive mesh refinement (AMR) meshes were used in order to capture different physical length scales present in the flow. A multiple-thruster configuration was run to extend the studies to cases for which there is no axial or radial symmetry present that could only be modeled with a three-dimensional simulation capability. The combined plume structure showed interactions between individual thrusters where AMR capability captured this in an automated way. The back flow for ions was found to occur when CEX and momentum-exchange (MEX) collisions are present and strongly enhanced when the induced electric field is considered. The ion energy distributions in the back flow region were obtained and it was found that the inclusion of the electric field modeling is the most important factor in determining its shape. The plume back flow structure was also examined for a triple-thruster, 3-D geometry case and it was found that the ion velocity in the back flow region appears to be

  6. ColDICE: A parallel Vlasov-Poisson solver using moving adaptive simplicial tessellation

    NASA Astrophysics Data System (ADS)

    Sousbie, Thierry; Colombi, Stéphane

    2016-09-01

    Resolving numerically Vlasov-Poisson equations for initially cold systems can be reduced to following the evolution of a three-dimensional sheet evolving in six-dimensional phase-space. We describe a public parallel numerical algorithm consisting in representing the phase-space sheet with a conforming, self-adaptive simplicial tessellation of which the vertices follow the Lagrangian equations of motion. The algorithm is implemented both in six- and four-dimensional phase-space. Refinement of the tessellation mesh is performed using the bisection method and a local representation of the phase-space sheet at second order relying on additional tracers created when needed at runtime. In order to preserve in the best way the Hamiltonian nature of the system, refinement is anisotropic and constrained by measurements of local Poincaré invariants. Resolution of Poisson equation is performed using the fast Fourier method on a regular rectangular grid, similarly to particle in cells codes. To compute the density projected onto this grid, the intersection of the tessellation and the grid is calculated using the method of Franklin and Kankanhalli [65-67] generalised to linear order. As preliminary tests of the code, we study in four dimensional phase-space the evolution of an initially small patch in a chaotic potential and the cosmological collapse of a fluctuation composed of two sinusoidal waves. We also perform a "warm" dark matter simulation in six-dimensional phase-space that we use to check the parallel scaling of the code.

  7. Adaptive finite volume methods with well-balanced Riemann solvers for modeling floods in rugged terrain: Application to the Malpasset dam-break flood (France, 1959)

    USGS Publications Warehouse

    George, D.L.

    2011-01-01

    The simulation of advancing flood waves over rugged topography, by solving the shallow-water equations with well-balanced high-resolution finite volume methods and block-structured dynamic adaptive mesh refinement (AMR), is described and validated in this paper. The efficiency of block-structured AMR makes large-scale problems tractable, and allows the use of accurate and stable methods developed for solving general hyperbolic problems on quadrilateral grids. Features indicative of flooding in rugged terrain, such as advancing wet-dry fronts and non-stationary steady states due to balanced source terms from variable topography, present unique challenges and require modifications such as special Riemann solvers. A well-balanced Riemann solver for inundation and general (non-stationary) flow over topography is tested in this context. The difficulties of modeling floods in rugged terrain, and the rationale for and efficacy of using AMR and well-balanced methods, are presented. The algorithms are validated by simulating the Malpasset dam-break flood (France, 1959), which has served as a benchmark problem previously. Historical field data, laboratory model data and other numerical simulation results (computed on static fitted meshes) are shown for comparison. The methods are implemented in GEOCLAW, a subset of the open-source CLAWPACK software. All the software is freely available at. Published in 2010 by John Wiley & Sons, Ltd.

  8. An adaptive finite volume solver for steady Euler equations with non-oscillatory k-exact reconstruction

    NASA Astrophysics Data System (ADS)

    Hu, Guanghui; Yi, Nianyu

    2016-05-01

    In this paper, we present an adaptive finite volume method for steady Euler equations with a non-oscillatory k-exact reconstruction on unstructured mesh. The numerical framework includes a Newton method as an outer iteration to linearize the Euler equations, and a geometrical multigrid method as an inner iteration to solve the derived linear system. A non-oscillatory k-exact reconstruction of the conservative solution in each element is proposed for the high order and non-oscillatory behavior of the numerical solutions. The importance on handling the curved boundary in an appropriate way is also studied with the numerical experiments. The h-adaptive method is introduced to enhance the efficiency of the algorithm. The numerical tests show successfully that the quality solutions can be obtained smoothly with the proposed algorithm, i.e., the expected convergence order of the numerical solution with the mesh refinement can be reached, while the non-oscillation shock structure can be obtained. Furthermore, the mesh adaptive method with the appropriate error indicators can effectively enhance the implementation efficiency of numerical method, while the steady state convergence and numerical accuracy are kept in the meantime.

  9. Adaptive unstructured triangular mesh generation and flow solvers for the Navier-Stokes equations at high Reynolds number

    NASA Technical Reports Server (NTRS)

    Ashford, Gregory A.; Powell, Kenneth G.

    1995-01-01

    A method for generating high quality unstructured triangular grids for high Reynolds number Navier-Stokes calculations about complex geometries is described. Careful attention is paid in the mesh generation process to resolving efficiently the disparate length scales which arise in these flows. First the surface mesh is constructed in a way which ensures that the geometry is faithfully represented. The volume mesh generation then proceeds in two phases thus allowing the viscous and inviscid regions of the flow to be meshed optimally. A solution-adaptive remeshing procedure which allows the mesh to adapt itself to flow features is also described. The procedure for tracking wakes and refinement criteria appropriate for shock detection are described. Although at present it has only been implemented in two dimensions, the grid generation process has been designed with the extension to three dimensions in mind. An implicit, higher-order, upwind method is also presented for computing compressible turbulent flows on these meshes. Two recently developed one-equation turbulence models have been implemented to simulate the effects of the fluid turbulence. Results for flow about a RAE 2822 airfoil and a Douglas three-element airfoil are presented which clearly show the improved resolution obtainable.

  10. Adaptive unstructured triangular mesh generation and flow solvers for the Navier-Stokes equations at high Reynolds number

    NASA Astrophysics Data System (ADS)

    Ashford, Gregory A.; Powell, Kenneth G.

    1995-10-01

    A method for generating high quality unstructured triangular grids for high Reynolds number Navier-Stokes calculations about complex geometries is described. Careful attention is paid in the mesh generation process to resolving efficiently the disparate length scales which arise in these flows. First the surface mesh is constructed in a way which ensures that the geometry is faithfully represented. The volume mesh generation then proceeds in two phases thus allowing the viscous and inviscid regions of the flow to be meshed optimally. A solution-adaptive remeshing procedure which allows the mesh to adapt itself to flow features is also described. The procedure for tracking wakes and refinement criteria appropriate for shock detection are described. Although at present it has only been implemented in two dimensions, the grid generation process has been designed with the extension to three dimensions in mind. An implicit, higher-order, upwind method is also presented for computing compressible turbulent flows on these meshes. Two recently developed one-equation turbulence models have been implemented to simulate the effects of the fluid turbulence. Results for flow about a RAE 2822 airfoil and a Douglas three-element airfoil are presented which clearly show the improved resolution obtainable.

  11. An adaptive, conservative 0D-2V multispecies Rosenbluth-Fokker-Planck solver for arbitrarily disparate mass and temperature regimes

    NASA Astrophysics Data System (ADS)

    Taitano, W. T.; Chacón, L.; Simakov, A. N.

    2016-08-01

    In this study, we propose an adaptive velocity-space discretization scheme for the multi-species, multidimensional Rosenbluth-Fokker-Planck (RFP) equation, which is exactly mass-, momentum-, and energy-conserving. Unlike most earlier studies, our approach normalizes the velocity-space coordinate to the temporally varying individual plasma species' local thermal velocity, vth (t), and explicitly considers the resulting inertial terms in the Fokker-Planck equation. Our conservation strategy employs nonlinear constraints to enforce discretely the conservation properties of these inertial terms and the Fokker-Planck collision operator. To deal with situations of extreme thermal velocity disparities among different species, we employ an asymptotic vth-ratio-based expansion of the Rosenbluth potentials that only requires the computation of several velocity-space integrals. Numerical examples demonstrate the favorable efficiency and accuracy properties of the scheme. In particular, we show that the combined use of the velocity-grid adaptivity and asymptotic expansions delivers many orders-of-magnitude savings in mesh resolution requirements compared to a single, static uniform mesh.

  12. A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

    NASA Astrophysics Data System (ADS)

    Cooper, Christopher D.; Bardhan, Jaydeep P.; Barba, L. A.

    2014-03-01

    The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the added difficulty of treating multiple boundary surfaces. This has hindered meaningful comparisons with volume-based methods, and the effects on accuracy of including these features has remained unknown. This work presents a solver called PyGBe that uses a boundary-element formulation and can handle multiple interacting surfaces. It was used to study the effects of solvent-filled cavities and Stern layers on the accuracy of calculating solvation energy and binding energy of proteins, using the well-known APBS finite-difference code for comparison. The results suggest that if required accuracy for an application allows errors larger than about 2% in solvation energy, then the simpler, single-surface model can be used. When calculating binding energies, the need for a multi-surface model is problem-dependent, becoming more critical when ligand and receptor are of comparable size. Comparing with the APBS solver, the boundary-element solver is faster when the accuracy requirements are higher. The cross-over point for the PyGBe code is on the order of 1-2% error, when running on one GPU card (NVIDIA Tesla C2075), compared with APBS running on six Intel Xeon CPU cores. PyGBe achieves algorithmic acceleration of the boundary element method using a treecode, and hardware acceleration using GPUs via PyCuda from a user-visible code that is all Python. The code is open-source under MIT license.

  13. A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers.

    PubMed

    Cooper, Christopher D; Bardhan, Jaydeep P; Barba, L A

    2014-03-01

    The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the added difficulty of treating multiple boundary surfaces. This has hindered meaningful comparisons with volume-based methods, and the effects on accuracy of including these features has remained unknown. This work presents a solver called PyGBe that uses a boundary-element formulation and can handle multiple interacting surfaces. It was used to study the effects of solvent-filled cavities and Stern layers on the accuracy of calculating solvation energy and binding energy of proteins, using the well-known apbs finite-difference code for comparison. The results suggest that if required accuracy for an application allows errors larger than about 2% in solvation energy, then the simpler, single-surface model can be used. When calculating binding energies, the need for a multi-surface model is problem-dependent, becoming more critical when ligand and receptor are of comparable size. Comparing with the apbs solver, the boundary-element solver is faster when the accuracy requirements are higher. The cross-over point for the PyGBe code is in the order of 1-2% error, when running on one gpu card (nvidia Tesla C2075), compared with apbs running on six Intel Xeon cpu cores. PyGBe achieves algorithmic acceleration of the boundary element method using a treecode, and hardware acceleration using gpus via PyCuda from a user-visible code that is all Python. The code is open-source under MIT license. PMID:25284826

  14. A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

    PubMed Central

    Cooper, Christopher D.; Bardhan, Jaydeep P.; Barba, L. A.

    2014-01-01

    The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the added difficulty of treating multiple boundary surfaces. This has hindered meaningful comparisons with volume-based methods, and the effects on accuracy of including these features has remained unknown. This work presents a solver called PyGBe that uses a boundary-element formulation and can handle multiple interacting surfaces. It was used to study the effects of solvent-filled cavities and Stern layers on the accuracy of calculating solvation energy and binding energy of proteins, using the well-known apbs finite-difference code for comparison. The results suggest that if required accuracy for an application allows errors larger than about 2% in solvation energy, then the simpler, single-surface model can be used. When calculating binding energies, the need for a multi-surface model is problem-dependent, becoming more critical when ligand and receptor are of comparable size. Comparing with the apbs solver, the boundary-element solver is faster when the accuracy requirements are higher. The cross-over point for the PyGBe code is in the order of 1–2% error, when running on one gpu card (nvidia Tesla C2075), compared with apbs running on six Intel Xeon cpu cores. PyGBe achieves algorithmic acceleration of the boundary element method using a treecode, and hardware acceleration using gpus via PyCuda from a user-visible code that is all Python. The code is open-source under MIT license. PMID:25284826

  15. Amesos Solver Package

    2004-03-01

    Amesos is the Direct Sparse Solver Package in Trilinos. The goal of Amesos is to make AX=S as easy as it sounds, at least for direct methods. Amesos provides interfaces to a number of third party sparse direct solvers, including SuperLU, SuperLU MPI, DSCPACK, UMFPACK and KLU. Amesos provides a common object oriented interface to the best sparse direct solvers in the world. A sparse direct solver solves for x in Ax = b. wheremore » A is a matrix and x and b are vectors (or multi-vectors). A sparse direct solver flrst factors A into trinagular matrices L and U such that A = LU via gaussian elimination and then solves LU x = b. Switching amongst solvers in Amesos roquires a change to a single parameter. Yet, no solver needs to be linked it, unless it is used. All conversions between the matrices provided by the user and the format required by the underlying solver is performed by Amesos. As new sparse direct solvers are created, they will be incorporated into Amesos, allowing the user to simpty link with the new solver, change a single parameter in the calling sequence, and use the new solver. Amesos allows users to specify whether the matrix has changed. Amesos can be used anywhere that any sparse direct solver is needed.« less

  16. Amesos Solver Package

    SciTech Connect

    Stanley, Vendall S.; Heroux, Michael A.; Hoekstra, Robert J.; Sala, Marzio

    2004-03-01

    Amesos is the Direct Sparse Solver Package in Trilinos. The goal of Amesos is to make AX=S as easy as it sounds, at least for direct methods. Amesos provides interfaces to a number of third party sparse direct solvers, including SuperLU, SuperLU MPI, DSCPACK, UMFPACK and KLU. Amesos provides a common object oriented interface to the best sparse direct solvers in the world. A sparse direct solver solves for x in Ax = b. where A is a matrix and x and b are vectors (or multi-vectors). A sparse direct solver flrst factors A into trinagular matrices L and U such that A = LU via gaussian elimination and then solves LU x = b. Switching amongst solvers in Amesos roquires a change to a single parameter. Yet, no solver needs to be linked it, unless it is used. All conversions between the matrices provided by the user and the format required by the underlying solver is performed by Amesos. As new sparse direct solvers are created, they will be incorporated into Amesos, allowing the user to simpty link with the new solver, change a single parameter in the calling sequence, and use the new solver. Amesos allows users to specify whether the matrix has changed. Amesos can be used anywhere that any sparse direct solver is needed.

  17. Continuum Polarizable Force Field within the Poisson-Boltzmann Framework

    PubMed Central

    Tan, Yu-Hong; Tan, Chunhu; Wang, Junmei; Luo, Ray

    2008-01-01

    We have developed and tested a complete set of nonbonded parameters for a continuum polarizable force field. Our analysis shows that the new continuum polarizable model is consistent with B3LYP/cc-pVTZ in modeling electronic response upon variation of dielectric environment. Comparison with experiment also shows that the new continuum polarizable model is reasonable, with similar accuracy as B3LYP/cc-pVTZ in reproduction of dipole moments of selected organic molecules in the gas phase. We have further tested the validity to interchange the Amber van der Waals parameters between the explicit and continuum polarizable force fields with a series of dimers. It can be found that the continuum polarizable model agrees well with MP2/cc-pVTZ, with deviations in dimer binding energies less than 0.9 kcal/mol in the aqueous dielectric environment. Finally we have optimized atomic cavity radii with respect to experimental solvation free energies of 177 training molecules. To validate the optimized cavity radii, we have tested these parameters against 176 test molecules. It is found that the optimized PB atomic cavity radii transfer well from the training set to the test set, with an overall root-mean-squared deviation of 1.30 kcal/mol, unsigned average error of 1.07 kacl/mol, and correlation coefficient of 92% for all 353 molecules in both the training and test sets. Given the development documented here, the next natural step is the construction of a full protein/nucleic acid force field within the new continuum polarization framework. PMID:18507452

  18. Multi-GPU kinetic solvers using MPI and CUDA

    NASA Astrophysics Data System (ADS)

    Zabelok, Sergey; Arslanbekov, Robert; Kolobov, Vladimir

    2014-12-01

    This paper describes recent progress towards porting a Unified Flow Solver (UFS) to heterogeneous parallel computing. The main challenge of porting UFS to graphics processing units (GPUs) comes from the dynamically adapted mesh, which causes irregular data access. We describe the implementation of CUDA kernels for three modules in UFS: the direct Boltzmann solver using discrete velocity method (DVM), the DSMC module, and the Lattice Boltzmann Method (LBM) solver, all using octree Cartesian mesh with adaptive Mesh Refinement (AMR). Double digit speedup on single GPU and good scaling for multi-GPU has been demonstrated.

  19. Simulation of the interaction between a bubble and an ultrasound wave by implementing a two-phase compressible solver adapted to low Mach number regime

    NASA Astrophysics Data System (ADS)

    Huber, Grégory; Tanguy, Sébastien; Béra, Jean-Christophe; Gilles, Bruno

    2015-10-01

    This paper is focused on the numerical simulation of the interaction of an ultrasound wave and an air bubble surrounded by water. Our interest is to develop a fully compressible solver in the two phases and to account for surface tension effects. As the volume oscillation of the bubble occurs in a low Mach number regime, a specific attention must be paid to the effectiveness of the numerical method chosen to solve the compressible Euler equations. Several numerical methods are implemented and confronted on a benchmarck. This preliminary test highlights that the projection method is the most accurate one. Then a basic implementation of the surface tension leads to strong spurious currents and numerical instabilities. A specific velocity/pressure time splitting is thus proposed to overcome this issue. Numerical evidences of the efficiency of this new numerical scheme are provided with the numerical simulation of the interaction between a bubble and a wavefront. Indeed, both the accuracy and the stability of the overall algorithm are enhanced using this new numerical method.

  20. Parallel Multigrid Equation Solver

    2001-09-07

    Prometheus is a fully parallel multigrid equation solver for matrices that arise in unstructured grid finite element applications. It includes a geometric and an algebraic multigrid method and has solved problems of up to 76 mullion degrees of feedom, problems in linear elasticity on the ASCI blue pacific and ASCI red machines.

  1. A perspective on unstructured grid flow solvers

    NASA Technical Reports Server (NTRS)

    Venkatakrishnan, V.

    1995-01-01

    This survey paper assesses the status of compressible Euler and Navier-Stokes solvers on unstructured grids. Different spatial and temporal discretization options for steady and unsteady flows are discussed. The integration of these components into an overall framework to solve practical problems is addressed. Issues such as grid adaptation, higher order methods, hybrid discretizations and parallel computing are briefly discussed. Finally, some outstanding issues and future research directions are presented.

  2. Pliris Solver Package

    SciTech Connect

    Kotulski, Joseph D.; Womble, David E.; Greenberg, David; Driessen, Brian

    2004-03-01

    PLIRIS is an object-oriented solver built on top of a previous matrix solver used in a number of application codes. Puns solves a linear system directly via LU factorization with partial pivoting. The user provides the linear system in terms of Epetra Objects including a matrix and right-hand-sides. The user can then factor the matrix and perform the forward and back solve at a later time or solve for multiple right-hand-sides at once. This package is used when dense matrices are obtained in the problem formulation. These dense matrices occur whenever boundary element techniques are chosen for the solution procedure. This has been used in electromagnetics for both static and frequency domain problems.

  3. Pliris Solver Package

    2004-03-01

    PLIRIS is an object-oriented solver built on top of a previous matrix solver used in a number of application codes. Puns solves a linear system directly via LU factorization with partial pivoting. The user provides the linear system in terms of Epetra Objects including a matrix and right-hand-sides. The user can then factor the matrix and perform the forward and back solve at a later time or solve for multiple right-hand-sides at once. This packagemore » is used when dense matrices are obtained in the problem formulation. These dense matrices occur whenever boundary element techniques are chosen for the solution procedure. This has been used in electromagnetics for both static and frequency domain problems.« less

  4. HPCCG Solver Package

    2007-03-01

    HPCCG is a simple PDE application and preconditioned conjugate gradient solver that solves a linear system on a beam-shaped domain. Although it does not address many performance issues present in real engineering applications, such as load imbalance and preconditioner scalability, it can serve as a first "sanity test" of new processor design choices, inter-connect network design choices and the scalability of a new computer system. Because it is self-contained, easy to compile and easily scaledmore » to 100s or 1000s of porcessors, it can be an attractive study code for computer system designers.« less

  5. Parallel tridiagonal equation solvers

    NASA Technical Reports Server (NTRS)

    Stone, H. S.

    1974-01-01

    Three parallel algorithms were compared for the direct solution of tridiagonal linear systems of equations. The algorithms are suitable for computers such as ILLIAC 4 and CDC STAR. For array computers similar to ILLIAC 4, cyclic odd-even reduction has the least operation count for highly structured sets of equations, and recursive doubling has the least count for relatively unstructured sets of equations. Since the difference in operation counts for these two algorithms is not substantial, their relative running times may be more related to overhead operations, which are not measured in this paper. The third algorithm, based on Buneman's Poisson solver, has more arithmetic operations than the others, and appears to be the least favorable. For pipeline computers similar to CDC STAR, cyclic odd-even reduction appears to be the most preferable algorithm for all cases.

  6. Euler solvers for transonic applications

    NASA Technical Reports Server (NTRS)

    Vanleer, Bram

    1989-01-01

    The 1980s may well be called the Euler era of applied aerodynamics. Computer codes based on discrete approximations of the Euler equations are now routinely used to obtain solutions of transonic flow problems in which the effects of entropy and vorticity production are significant. Such codes can even predict separation from a sharp edge, owing to the inclusion of artificial dissipation, intended to lend numerical stability to the calculation but at the same time enforcing the Kutta condition. One effect not correctly predictable by Euler codes is the separation from a smooth surface, and neither is viscous drag; for these some form of the Navier-Stokes equation is needed. It, therefore, comes as no surprise to observe that the Navier-Stokes has already begun before Euler solutions were fully exploited. Moreover, most numerical developments for the Euler equations are now constrained by the requirement that the techniques introduced, notably artificial dissipation, must not interfere with the new physics added when going from an Euler to a full Navier-Stokes approximation. In order to appreciate the contributions of Euler solvers to the understanding of transonic aerodynamics, it is useful to review the components of these computational tools. Space discretization, time- or pseudo-time marching and boundary procedures, the essential constituents are discussed. The subject of grid generation and grid adaptation to the solution are touched upon only where relevant. A list of unanswered questions and an outlook for the future are covered.

  7. Amesos2 Templated Direct Sparse Solver Package

    2011-05-24

    Amesos2 is a templated direct sparse solver package. Amesos2 provides interfaces to direct sparse solvers, rather than providing native solver capabilities. Amesos2 is a derivative work of the Trilinos package Amesos.

  8. New Multigrid Solver Advances in TOPS

    SciTech Connect

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

    2005-06-27

    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 ({alpha}SA) and a coarse-grid selection algorithm based on compatible relaxation (CR). The {alpha}SA 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.

  9. MODFLOW-2000, The U.S. Geological Survey Modular Ground-Water Model -- GMG Linear Equation Solver Package Documentation

    USGS Publications Warehouse

    Wilson, John D.; Naff, Richard L.

    2004-01-01

    A geometric multigrid solver (GMG), based in the preconditioned conjugate gradient algorithm, has been developed for solving systems of equations resulting from applying the cell-centered finite difference algorithm to flow in porous media. This solver has been adapted to the U.S. Geological Survey ground-water flow model MODFLOW-2000. The documentation herein is a description of the solver and the adaptation to MODFLOW-2000.

  10. Multiply scaled constrained nonlinear equation solvers. [for nonlinear heat conduction problems

    NASA Technical Reports Server (NTRS)

    Padovan, Joe; Krishna, Lala

    1986-01-01

    To improve the numerical stability of nonlinear equation solvers, a partitioned multiply scaled constraint scheme is developed. This scheme enables hierarchical levels of control for nonlinear equation solvers. To complement the procedure, partitioned convergence checks are established along with self-adaptive partitioning schemes. Overall, such procedures greatly enhance the numerical stability of the original solvers. To demonstrate and motivate the development of the scheme, the problem of nonlinear heat conduction is considered. In this context the main emphasis is given to successive substitution-type schemes. To verify the improved numerical characteristics associated with partitioned multiply scaled solvers, results are presented for several benchmark examples.

  11. Magnetic Field Solver

    NASA Technical Reports Server (NTRS)

    Ilin, Andrew V.

    2006-01-01

    The Magnetic Field Solver computer program calculates the magnetic field generated by a group of collinear, cylindrical axisymmetric electromagnet coils. Given the current flowing in, and the number of turns, axial position, and axial and radial dimensions of each coil, the program calculates matrix coefficients for a finite-difference system of equations that approximates a two-dimensional partial differential equation for the magnetic potential contributed by the coil. The program iteratively solves these finite-difference equations by use of the modified incomplete Cholesky preconditioned-conjugate-gradient method. The total magnetic potential as a function of axial (z) and radial (r) position is then calculated as a sum of the magnetic potentials of the individual coils, using a high-accuracy interpolation scheme. Then the r and z components of the magnetic field as functions of r and z are calculated from the total magnetic potential by use of a high-accuracy finite-difference scheme. Notably, for the finite-difference calculations, the program generates nonuniform two-dimensional computational meshes from nonuniform one-dimensional meshes. Each mesh is generated in such a way as to minimize the numerical error for a benchmark one-dimensional magnetostatic problem.

  12. Sherlock Holmes, Master Problem Solver.

    ERIC Educational Resources Information Center

    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. Numerical System Solver Developed for the National Cycle Program

    NASA Technical Reports Server (NTRS)

    Binder, Michael P.

    1999-01-01

    As part of the National Cycle Program (NCP), a powerful new numerical solver has been developed to support the simulation of aeropropulsion systems. This software uses a hierarchical object-oriented design. It can provide steady-state and time-dependent solutions to nonlinear and even discontinuous problems typically encountered when aircraft and spacecraft propulsion systems are simulated. It also can handle constrained solutions, in which one or more factors may limit the behavior of the engine system. Timedependent simulation capabilities include adaptive time-stepping and synchronization with digital control elements. The NCP solver is playing an important role in making the NCP a flexible, powerful, and reliable simulation package.

  14. Scalable Parallel Algebraic Multigrid Solvers

    SciTech Connect

    Bank, R; Lu, S; Tong, C; Vassilevski, P

    2005-03-23

    The authors propose a parallel algebraic multilevel algorithm (AMG), which has the novel feature that the subproblem residing in each processor is defined over the entire partition domain, although the vast majority of unknowns for each subproblem are associated with the partition owned by the corresponding processor. This feature ensures that a global coarse description of the problem is contained within each of the subproblems. The advantages of this approach are that interprocessor communication is minimized in the solution process while an optimal order of convergence rate is preserved; and the speed of local subproblem solvers can be maximized using the best existing sequential algebraic solvers.

  15. General complex polynomial root solver

    NASA Astrophysics Data System (ADS)

    Skowron, J.; Gould, A.

    2012-12-01

    This general complex polynomial root solver, implemented in Fortran and further optimized for binary microlenses, uses a new algorithm to solve polynomial equations and is 1.6-3 times faster than the ZROOTS subroutine that is commercially available from Numerical Recipes, depending on application. The largest improvement, when compared to naive solvers, comes from a fail-safe procedure that permits skipping the majority of the calculations in the great majority of cases, without risking catastrophic failure in the few cases that these are actually required.

  16. Self-correcting Multigrid Solver

    SciTech Connect

    Jerome L.V. Lewandowski

    2004-06-29

    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.

  17. Wicked Problem Solvers.

    PubMed

    Edmondson, Amy C

    2016-06-01

    Companies today increasingly rely on teams that span many industries for radical innovation, especially to solve "wicked problems." So leaders have to understand how to promote collaboration when roles are uncertain, goals are shifting, expertise and organizational cultures are varied, and participants have clashing or even antagonistic perspectives. HBS professor Amy Edmondson has studied more than a dozen cross-industry innovation projects, among them the creation of a new city, a mango supply-chain transformation, and the design and construction of leading-edge buildings. She has identified the leadership practices that make successful cross-industry teams work: fostering an adaptable vision, promoting psychological safety, enabling knowledge sharing, and encouraging collaborative innovation. Though these practices are broadly familiar, their application within cross-industry teams calls for unique leadership approaches that combine flexibility, open-mindedness, humility, and fierce resolve. PMID:27491195

  18. Linear iterative solvers for implicit ODE methods

    NASA Technical Reports Server (NTRS)

    Saylor, Paul E.; Skeel, Robert D.

    1990-01-01

    The numerical solution of stiff initial value problems, which lead to the problem of solving large systems of mildly nonlinear equations are considered. For many problems derived from engineering and science, a solution is possible only with methods derived from iterative linear equation solvers. A common approach to solving the nonlinear equations is to employ an approximate solution obtained from an explicit method. The error is examined to determine how it is distributed among the stiff and non-stiff components, which bears on the choice of an iterative method. The conclusion is that error is (roughly) uniformly distributed, a fact that suggests the Chebyshev method (and the accompanying Manteuffel adaptive parameter algorithm). This method is described, also commenting on Richardson's method and its advantages for large problems. Richardson's method and the Chebyshev method with the Mantueffel algorithm are applied to the solution of the nonlinear equations by Newton's method.

  19. Time-domain Raman analytical forward solvers.

    PubMed

    Martelli, Fabrizio; Binzoni, Tiziano; Sekar, Sanathana Konugolu Venkata; Farina, Andrea; Cavalieri, Stefano; Pifferi, Antonio

    2016-09-01

    A set of time-domain analytical forward solvers for Raman signals detected from homogeneous diffusive media is presented. The time-domain solvers have been developed for two geometries: the parallelepiped and the finite cylinder. The potential presence of a background fluorescence emission, contaminating the Raman signal, has also been taken into account. All the solvers have been obtained as solutions of the time dependent diffusion equation. The validation of the solvers has been performed by means of comparisons with the results of "gold standard" Monte Carlo simulations. These forward solvers provide an accurate tool to explore the information content encoded in the time-resolved Raman measurements. PMID:27607645

  20. Adaptation.

    PubMed

    Broom, Donald M

    2006-01-01

    The term adaptation is used in biology in three different ways. It may refer to changes which occur at the cell and organ level, or at the individual level, or at the level of gene action and evolutionary processes. Adaptation by cells, especially nerve cells helps in: communication within the body, the distinguishing of stimuli, the avoidance of overload and the conservation of energy. The time course and complexity of these mechanisms varies. Adaptive characters of organisms, including adaptive behaviours, increase fitness so this adaptation is evolutionary. The major part of this paper concerns adaptation by individuals and its relationships to welfare. In complex animals, feed forward control is widely used. Individuals predict problems and adapt by acting before the environmental effect is substantial. Much of adaptation involves brain control and animals have a set of needs, located in the brain and acting largely via motivational mechanisms, to regulate life. Needs may be for resources but are also for actions and stimuli which are part of the mechanism which has evolved to obtain the resources. Hence pigs do not just need food but need to be able to carry out actions like rooting in earth or manipulating materials which are part of foraging behaviour. The welfare of an individual is its state as regards its attempts to cope with its environment. This state includes various adaptive mechanisms including feelings and those which cope with disease. The part of welfare which is concerned with coping with pathology is health. Disease, which implies some significant effect of pathology, always results in poor welfare. Welfare varies over a range from very good, when adaptation is effective and there are feelings of pleasure or contentment, to very poor. A key point concerning the concept of individual adaptation in relation to welfare is that welfare may be good or poor while adaptation is occurring. Some adaptation is very easy and energetically cheap and

  1. A generalized gyrokinetic Poisson solver

    SciTech Connect

    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.

  2. On unstructured grids and solvers

    NASA Technical Reports Server (NTRS)

    Barth, T. J.

    1990-01-01

    The fundamentals and the state-of-the-art technology for unstructured grids and solvers are highlighted. Algorithms and techniques pertinent to mesh generation are discussed. It is shown that grid generation and grid manipulation schemes rely on fast multidimensional searching. Flow solution techniques for the Euler equations, which can be derived from the integral form of the equations are discussed. Sample calculations are also provided.

  3. Electrostatic correlations in colloidal suspensions: Density profiles and effective charges beyond the Poisson-Boltzmann theory

    NASA Astrophysics Data System (ADS)

    dos Santos, Alexandre P.; Diehl, Alexandre; Levin, Yan

    2009-03-01

    A theory is proposed which allows us to calculate the distribution of the multivalent counterions around a colloidal particle using the cell model. The results are compared with the Monte Carlo simulations and are found to be very accurate in the two asymptotic regimes, close to the colloidal particle and far from it. The theory allows to accurately calculate the osmotic pressure and the effective charge of colloidal particles with multivalent counterions.

  4. Advances in computational fluid dynamics solvers for modern computing environments

    NASA Astrophysics Data System (ADS)

    Hertenstein, Daniel; Humphrey, John R.; Paolini, Aaron L.; Kelmelis, Eric J.

    2013-05-01

    EM Photonics has been investigating the application of massively multicore processors to a key problem area: Computational Fluid Dynamics (CFD). While the capabilities of CFD solvers have continually increased and improved to support features such as moving bodies and adjoint-based mesh adaptation, the software architecture has often lagged behind. This has led to poor scaling as core counts reach the tens of thousands. In the modern High Performance Computing (HPC) world, clusters with hundreds of thousands of cores are becoming the standard. In addition, accelerator devices such as NVIDIA GPUs and Intel Xeon Phi are being installed in many new systems. It is important for CFD solvers to take advantage of the new hardware as the computations involved are well suited for the massively multicore architecture. In our work, we demonstrate that new features in NVIDIA GPUs are able to empower existing CFD solvers by example using AVUS, a CFD solver developed by the Air Force Research Labratory (AFRL) and the Volcanic Ash Advisory Center (VAAC). The effort has resulted in increased performance and scalability without sacrificing accuracy. There are many well-known codes in the CFD space that can benefit from this work, such as FUN3D, OVERFLOW, and TetrUSS. Such codes are widely used in the commercial, government, and defense sectors.

  5. Finite Element Interface to Linear Solvers

    SciTech Connect

    Williams, Alan

    2005-03-18

    Sparse systems of linear equations arise in many engineering applications, including finite elements, finite volumes, and others. The solution of linear systems is often the most computationally intensive portion of the application. Depending on the complexity of problems addressed by the application, there may be no single solver capable of solving all of the linear systems that arise. This motivates the desire to switch an application from one solver librwy to another, depending on the problem being solved. The interfaces provided by solver libraries differ greatly, making it difficult to switch an application code from one library to another. The amount of library-specific code in an application Can be greatly reduced by having an abstraction layer between solver libraries and the application, putting a common "face" on various solver libraries. One such abstraction layer is the Finite Element Interface to Linear Solvers (EEl), which has seen significant use by finite element applications at Sandia National Laboratories and Lawrence Livermore National Laboratory.

  6. Adapt

    NASA Astrophysics Data System (ADS)

    Bargatze, L. F.

    2015-12-01

    Active Data Archive Product Tracking (ADAPT) is a collection of software routines that permits one to generate XML metadata files to describe and register data products in support of the NASA Heliophysics Virtual Observatory VxO effort. ADAPT is also a philosophy. The ADAPT concept is to use any and all available metadata associated with scientific data to produce XML metadata descriptions in a consistent, uniform, and organized fashion to provide blanket access to the full complement of data stored on a targeted data server. In this poster, we present an application of ADAPT to describe all of the data products that are stored by using the Common Data File (CDF) format served out by the CDAWEB and SPDF data servers hosted at the NASA Goddard Space Flight Center. These data servers are the primary repositories for NASA Heliophysics data. For this purpose, the ADAPT routines have been used to generate data resource descriptions by using an XML schema named Space Physics Archive, Search, and Extract (SPASE). SPASE is the designated standard for documenting Heliophysics data products, as adopted by the Heliophysics Data and Model Consortium. The set of SPASE XML resource descriptions produced by ADAPT includes high-level descriptions of numerical data products, display data products, or catalogs and also includes low-level "Granule" descriptions. A SPASE Granule is effectively a universal access metadata resource; a Granule associates an individual data file (e.g. a CDF file) with a "parent" high-level data resource description, assigns a resource identifier to the file, and lists the corresponding assess URL(s). The CDAWEB and SPDF file systems were queried to provide the input required by the ADAPT software to create an initial set of SPASE metadata resource descriptions. Then, the CDAWEB and SPDF data repositories were queried subsequently on a nightly basis and the CDF file lists were checked for any changes such as the occurrence of new, modified, or deleted

  7. Analysis Tools for CFD Multigrid Solvers

    NASA Technical Reports Server (NTRS)

    Mineck, Raymond E.; Thomas, James L.; Diskin, Boris

    2004-01-01

    Analysis tools are needed to guide the development and evaluate the performance of multigrid solvers for the fluid flow equations. Classical analysis tools, such as local mode analysis, often fail to accurately predict performance. Two-grid analysis tools, herein referred to as Idealized Coarse Grid and Idealized Relaxation iterations, have been developed and evaluated within a pilot multigrid solver. These new tools are applicable to general systems of equations and/or discretizations and point to problem areas within an existing multigrid solver. Idealized Relaxation and Idealized Coarse Grid are applied in developing textbook-efficient multigrid solvers for incompressible stagnation flow problems.

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

    SciTech Connect

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

    2011-10-01

    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.

  9. A Fast Poisson Solver with Periodic Boundary Conditions for GPU Clusters in Various Configurations

    NASA Astrophysics Data System (ADS)

    Rattermann, Dale Nicholas

    Fast Poisson solvers using the Fast Fourier Transform on uniform grids are especially suited for parallel implementation, making them appropriate for portability on graphical processing unit (GPU) devices. The goal of the following work was to implement, test, and evaluate a fast Poisson solver for periodic boundary conditions for use on a variety of GPU configurations. The solver used in this research was FLASH, an immersed-boundary-based method, which is well suited for complex, time-dependent geometries, has robust adaptive mesh refinement/de-refinement capabilities to capture evolving flow structures, and has been successfully implemented on conventional, parallel supercomputers. However, these solvers are still computationally costly to employ, and the total solver time is dominated by the solution of the pressure Poisson equation using state-of-the-art multigrid methods. FLASH improves the performance of its multigrid solvers by integrating a parallel FFT solver on a uniform grid during a coarse level. This hybrid solver could then be theoretically improved by replacing the highly-parallelizable FFT solver with one that utilizes GPUs, and, thus, was the motivation for my research. In the present work, the CPU-utilizing parallel FFT solver (PFFT) used in the base version of FLASH for solving the Poisson equation on uniform grids has been modified to enable parallel execution on CUDA-enabled GPU devices. New algorithms have been implemented to replace the Poisson solver that decompose the computational domain and send each new block to a GPU for parallel computation. One-dimensional (1-D) decomposition of the computational domain minimizes the amount of network traffic involved in this bandwidth-intensive computation by limiting the amount of all-to-all communication required between processes. Advanced techniques have been incorporated and implemented in a GPU-centric code design, while allowing end users the flexibility of parameter control at runtime in

  10. A novel high-order, entropy stable, 3D AMR MHD solver with guaranteed positive pressure

    NASA Astrophysics Data System (ADS)

    Derigs, Dominik; Winters, Andrew R.; Gassner, Gregor J.; Walch, Stefanie

    2016-07-01

    We describe a high-order numerical magnetohydrodynamics (MHD) solver built upon a novel non-linear entropy stable numerical flux function that supports eight travelling wave solutions. By construction the solver conserves mass, momentum, and energy and is entropy stable. The method is designed to treat the divergence-free constraint on the magnetic field in a similar fashion to a hyperbolic divergence cleaning technique. The solver described herein is especially well-suited for flows involving strong discontinuities. Furthermore, we present a new formulation to guarantee positivity of the pressure. We present the underlying theory and implementation of the new solver into the multi-physics, multi-scale adaptive mesh refinement (AMR) simulation code FLASH (http://flash.uchicago.edu)

  11. A novel high-order, entropy stable, 3D AMR MHD solver with guaranteed positive pressure

    NASA Astrophysics Data System (ADS)

    Derigs, Dominik; Winters, Andrew R.; Gassner, Gregor J.; Walch, Stefanie

    2016-07-01

    We describe a high-order numerical magnetohydrodynamics (MHD) solver built upon a novel non-linear entropy stable numerical flux function that supports eight travelling wave solutions. By construction the solver conserves mass, momentum, and energy and is entropy stable. The method is designed to treat the divergence-free constraint on the magnetic field in a similar fashion to a hyperbolic divergence cleaning technique. The solver described herein is especially well-suited for flows involving strong discontinuities. Furthermore, we present a new formulation to guarantee positivity of the pressure. We present the underlying theory and implementation of the new solver into the multi-physics, multi-scale adaptive mesh refinement (AMR) simulation code FLASH (http://flash.uchicago.edu).

  12. MACSYMA's symbolic ordinary differential equation solver

    NASA Technical Reports Server (NTRS)

    Golden, J. P.

    1977-01-01

    The MACSYMA's symbolic ordinary differential equation solver ODE2 is described. The code for this routine is delineated, which is of interest because it is written in top-level MACSYMA language, and may serve as a good example of programming in that language. Other symbolic ordinary differential equation solvers are mentioned.

  13. KLU2 Direct Linear Solver Package

    2012-01-04

    KLU2 is a direct sparse solver for solving unsymmetric linear systems. It is related to the existing KLU solver, (in Amesos package and also as a stand-alone package from University of Florida) but provides template support for scalar and ordinal types. It uses a left looking LU factorization method.

  14. Improving Resource-Unaware SAT Solvers

    NASA Astrophysics Data System (ADS)

    Hölldobler, Steffen; Manthey, Norbert; Saptawijaya, Ari

    The paper discusses cache utilization in state-of-the-art SAT solvers. The aim of the study is to show how a resource-unaware SAT solver can be improved by utilizing the cache sensibly. The analysis is performed on a CDCL-based SAT solver using a subset of the industrial SAT Competition 2009 benchmark. For the analysis, the total cycles, the resource stall cycles, the L2 cache hits and the L2 cache misses are traced using sample based profiling. Based on the analysis, several techniques - some of which have not been used in SAT solvers so far - are proposed resulting in a combined speedup up to 83% without affecting the search path of the solver. The average speedup on the benchmark is 60%. The new techniques are also applied to MiniSAT2.0 improving its runtime by 20% on average.

  15. Belos Block Linear Solvers Package

    2004-03-01

    Belos is an extensible and interoperable framework for large-scale, iterative methods for solving systems of linear equations with multiple right-hand sides. The motivation for this framework is to provide a generic interface to a collection of algorithms for solving large-scale linear systems. Belos is interoperable because both the matrix and vectors are considered to be opaque objects--only knowledge of the matrix and vectors via elementary operations is necessary. An implementation of Balos is accomplished viamore » the use of interfaces. One of the goals of Belos is to allow the user flexibility in specifying the data representation for the matrix and vectors and so leverage any existing software investment. The algorithms that will be included in package are Krylov-based linear solvers, like Block GMRES (Generalized Minimal RESidual) and Block CG (Conjugate-Gradient).« less

  16. A robust multilevel simultaneous eigenvalue solver

    NASA Technical Reports Server (NTRS)

    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.

  17. Electrostatic interactions play an essential role in DNA repair and cold-adaptation of uracil DNA glycosylase.

    PubMed

    Olufsen, Magne; Smalås, Arne O; Brandsdal, Bjørn O

    2008-03-01

    Life has adapted to most environments on earth, including low and high temperature niches. The increased catalytic efficiency and thermoliability observed for enzymes from organisms living in constantly cold regions when compared to their mesophilic and thermophilic cousins are poorly understood at the molecular level. Uracil DNA glycosylase (UNG) from cod (cUNG) catalyzes removal of uracil from DNA with an increased k(cat) and reduced K(m) relative to its warm-active human (hUNG) counterpart. Specific issues related to DNA repair and substrate binding/recognition (K(m)) are here investigated by continuum electrostatics calculations, MD simulations and free energy calculations. Continuum electrostatic calculations reveal that cUNG has surface potentials that are more complementary to the DNA potential at and around the catalytic site when compared to hUNG, indicating improved substrate binding. Comparative MD simulations combined with free energy calculations using the molecular mechanics-Poisson Boltzmann surface area (MM-PBSA) method show that large opposing energies are involved when forming the enzyme-substrate complexes. Furthermore, the binding free energies obtained reveal that the Michaelis-Menten complex is more stable for cUNG, primarily due to enhanced electrostatic properties, suggesting that energetic fine-tuning of electrostatics can be utilized for enzymatic temperature adaptation. Energy decomposition pinpoints the residual determinants responsible for this adaptation. PMID:18196298

  18. A chemical reaction network solver for the astrophysics code NIRVANA

    NASA Astrophysics Data System (ADS)

    Ziegler, U.

    2016-02-01

    . In combination with NIRVANA's self-gravity solver, its efficient solver for dissipation terms and its adaptive mesh refinement capability challenging astrophysical problems come into reach with the code.

  19. Evaluating point-based POMDP solvers on multicore machines.

    PubMed

    Shani, Guy

    2010-08-01

    Recent scaling up of partially observable Markov decision process solvers toward realistic applications is largely due to point-based methods which quickly provide approximate solutions for midsized problems. New multicore machines offer an opportunity to scale up to larger domains. These machines support parallel execution and can speed up existing algorithms considerably. In this paper, we evaluate several ways in which point-based algorithms can be adapted to parallel computing. We overview the challenges and opportunities and present experimental results, providing evidence to the usability of our suggestions. PMID:19914897

  20. SUDOKU A STORY & A SOLVER

    SciTech Connect

    GARDNER, P.R.

    2006-04-01

    Sudoku, also known as Number Place, is a logic-based placement puzzle. The aim of the puzzle is to enter a numerical digit from 1 through 9 in each cell of a 9 x 9 grid made up of 3 x 3 subgrids (called ''regions''), starting with various digits given in some cells (the ''givens''). Each row, column, and region must contain only one instance of each numeral. Completing the puzzle requires patience and logical ability. Although first published in a U.S. puzzle magazine in 1979, Sudoku initially caught on in Japan in 1986 and attained international popularity in 2005. Last fall, after noticing Sudoku puzzles in some newspapers and magazines, I attempted a few just to see how hard they were. Of course, the difficulties varied considerably. ''Obviously'' one could use Trial and Error but all the advice was to ''Use Logic''. Thinking to flex, and strengthen, those powers, I began to tackle the puzzles systematically. That is, when I discovered a new tactical rule, I would write it down, eventually generating a list of ten or so, with some having overlap. They served pretty well except for the more difficult puzzles, but even then I managed to develop an additional three rules that covered all of them until I hit the Oregonian puzzle shown. With all of my rules, I could not seem to solve that puzzle. Initially putting my failure down to rapid mental fatigue (being unable to hold a sufficient quantity of information in my mind at one time), I decided to write a program to implement my rules and see what I had failed to notice earlier. The solver, too, failed. That is, my rules were insufficient to solve that particular puzzle. I happened across a book written by a fellow who constructs such puzzles and who claimed that, sometimes, the only tactic left was trial and error. With a trial and error routine implemented, my solver successfully completed the Oregonian puzzle, and has successfully solved every puzzle submitted to it since.

  1. ALPS - A LINEAR PROGRAM SOLVER

    NASA Technical Reports Server (NTRS)

    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.

  2. A scalable 2-D parallel sparse solver

    SciTech Connect

    Kothari, S.C.; Mitra, S.

    1995-12-01

    Scalability beyond a small number of processors, typically 32 or less, is known to be a problem for existing parallel general sparse (PGS) direct solvers. This paper presents a parallel general sparse PGS direct solver for general sparse linear systems on distributed memory machines. The algorithm is based on the well-known sequential sparse algorithm Y12M. To achieve efficient parallelization, a 2-D scattered decomposition of the sparse matrix is used. The proposed algorithm is more scalable than existing parallel sparse direct solvers. Its scalability is evaluated on a 256 processor nCUBE2s machine using Boeing/Harwell benchmark matrices.

  3. SIERRA framework version 4 : solver services.

    SciTech Connect

    Williams, Alan B.

    2005-02-01

    Several SIERRA applications make use of third-party libraries to solve systems of linear and nonlinear equations, and to solve eigenproblems. The classes and interfaces in the SIERRA framework that provide linear system assembly services and access to solver libraries are collectively referred to as solver services. This paper provides an overview of SIERRA's solver services including the design goals that drove the development, and relationships and interactions among the various classes. The process of assembling and manipulating linear systems will be described, as well as access to solution methods and other operations.

  4. ALPS: A Linear Program Solver

    NASA Technical Reports Server (NTRS)

    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.

  5. Parallelizing alternating direction implicit solver on GPUs

    Technology Transfer Automated Retrieval System (TEKTRAN)

    We present a parallel Alternating Direction Implicit (ADI) solver on GPUs. Our implementation significantly improves existing implementations in two aspects. First, we address the scalability issue of existing Parallel Cyclic Reduction (PCR) implementations by eliminating their hardware resource con...

  6. Optimization of solver for gas flow modeling

    NASA Astrophysics Data System (ADS)

    Savichkin, D.; Dodulad, O.; Kloss, Yu

    2014-05-01

    The main purpose of the work is optimization of the solver for rarefied gas flow modeling based on the Boltzmann equation. Optimization method is based on SIMD extensions for ×86 processors. Computational code is profiled and manually optimized with SSE instructions. Heat flow, shock waves and Knudsen pump are modeled with optimized solver. Dependencies of computational time from mesh sizes and CPU capabilities are provided.

  7. A parallel PCG solver for MODFLOW.

    PubMed

    Dong, Yanhui; Li, Guomin

    2009-01-01

    In order to simulate large-scale ground water flow problems more efficiently with MODFLOW, the OpenMP programming paradigm was used to parallelize the preconditioned conjugate-gradient (PCG) solver with in this study. Incremental parallelization, the significant advantage supported by OpenMP on a shared-memory computer, made the solver transit to a parallel program smoothly one block of code at a time. The parallel PCG solver, suitable for both MODFLOW-2000 and MODFLOW-2005, is verified using an 8-processor computer. Both the impact of compilers and different model domain sizes were considered in the numerical experiments. Based on the timing results, execution times using the parallel PCG solver are typically about 1.40 to 5.31 times faster than those using the serial one. In addition, the simulation results are the exact same as the original PCG solver, because the majority of serial codes were not changed. It is worth noting that this parallelizing approach reduces cost in terms of software maintenance because only a single source PCG solver code needs to be maintained in the MODFLOW source tree. PMID:19563427

  8. Finite Element Interface to Linear Solvers

    2005-03-18

    Sparse systems of linear equations arise in many engineering applications, including finite elements, finite volumes, and others. The solution of linear systems is often the most computationally intensive portion of the application. Depending on the complexity of problems addressed by the application, there may be no single solver capable of solving all of the linear systems that arise. This motivates the desire to switch an application from one solver librwy to another, depending on themore » problem being solved. The interfaces provided by solver libraries differ greatly, making it difficult to switch an application code from one library to another. The amount of library-specific code in an application Can be greatly reduced by having an abstraction layer between solver libraries and the application, putting a common "face" on various solver libraries. One such abstraction layer is the Finite Element Interface to Linear Solvers (EEl), which has seen significant use by finite element applications at Sandia National Laboratories and Lawrence Livermore National Laboratory.« less

  9. PSPIKE: A Parallel Hybrid Sparse Linear System Solver

    NASA Astrophysics Data System (ADS)

    Manguoglu, Murat; Sameh, Ahmed H.; Schenk, Olaf

    The availability of large-scale computing platforms comprised of tens of thousands of multicore processors motivates the need for the next generation of highly scalable sparse linear system solvers. These solvers must optimize parallel performance, processor (serial) performance, as well as memory requirements, while being robust across broad classes of applications and systems. In this paper, we present a new parallel solver that combines the desirable characteristics of direct methods (robustness) and effective iterative solvers (low computational cost), while alleviating their drawbacks (memory requirements, lack of robustness). Our proposed hybrid solver is based on the general sparse solver PARDISO, and the “Spike” family of hybrid solvers. The resulting algorithm, called PSPIKE, is as robust as direct solvers, more reliable than classical preconditioned Krylov subspace methods, and much more scalable than direct sparse solvers. We support our performance and parallel scalability claims using detailed experimental studies and comparison with direct solvers, as well as classical preconditioned Krylov methods.

  10. Periodic Density Functional Theory Solver using Multiresolution Analysis with MADNESS

    NASA Astrophysics Data System (ADS)

    Harrison, Robert; Thornton, William

    2011-03-01

    We describe the first implementation of the all-electron Kohn-Sham density functional periodic solver (DFT) using multi-wavelets and fast integral equations using MADNESS (multiresolution adaptive numerical environment for scientific simulation; http://code.google.com/p/m-a-d-n-e-s-s). The multiresolution nature of a multi-wavelet basis allows for fast computation with guaranteed precision. By reformulating the Kohn-Sham eigenvalue equation into the Lippmann-Schwinger equation, we can avoid using the derivative operator which allows better control of overall precision for the all-electron problem. Other highlights include the development of periodic integral operators with low-rank separation, an adaptable model potential for nuclear potential, and an implementation for Hartree Fock exchange. This work was supported by NSF project OCI-0904972 and made use of resources at the Center for Computational Sciences at Oak Ridge National Laboratory under contract DE-AC05-00OR22725.

  11. New iterative solvers for the NAG Libraries

    SciTech Connect

    Salvini, S.; Shaw, G.

    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.

  12. Using SPARK as a Solver for Modelica

    SciTech Connect

    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.

  13. FoSSI: the family of simplified solver interfaces for the rapid development of parallel numerical atmosphere and ocean models

    NASA Astrophysics Data System (ADS)

    Frickenhaus, Stephan; Hiller, Wolfgang; Best, Meike

    The portable software FoSSI is introduced that—in combination with additional free solver software packages—allows for an efficient and scalable parallel solution of large sparse linear equations systems arising in finite element model codes. FoSSI is intended to support rapid model code development, completely hiding the complexity of the underlying solver packages. In particular, the model developer need not be an expert in parallelization and is yet free to switch between different solver packages by simple modifications of the interface call. FoSSI offers an efficient and easy, yet flexible interface to several parallel solvers, most of them available on the web, such as PETSC, AZTEC, MUMPS, PILUT and HYPRE. FoSSI makes use of the concept of handles for vectors, matrices, preconditioners and solvers, that is frequently used in solver libraries. Hence, FoSSI allows for a flexible treatment of several linear equations systems and associated preconditioners at the same time, even in parallel on separate MPI-communicators. The second special feature in FoSSI is the task specifier, being a combination of keywords, each configuring a certain phase in the solver setup. This enables the user to control a solver over one unique subroutine. Furthermore, FoSSI has rather similar features for all solvers, making a fast solver intercomparison or exchange an easy task. FoSSI is a community software, proven in an adaptive 2D-atmosphere model and a 3D-primitive equation ocean model, both formulated in finite elements. The present paper discusses perspectives of an OpenMP-implementation of parallel iterative solvers based on domain decomposition methods. This approach to OpenMP solvers is rather attractive, as the code for domain-local operations of factorization, preconditioning and matrix-vector product can be readily taken from a sequential implementation that is also suitable to be used in an MPI-variant. Code development in this direction is in an advanced state under

  14. Steady potential solver for unsteady aerodynamic analyses

    NASA Technical Reports Server (NTRS)

    Hoyniak, Dan

    1994-01-01

    Development of a steady flow solver for use with LINFLO was the objective of this report. The solver must be compatible with LINFLO, be composed of composite mesh, and have transonic capability. The approaches used were: (1) steady flow potential equations written in nonconservative form; (2) Newton's Method; (3) implicit, least-squares, interpolation method to obtain finite difference equations; and (4) matrix inversion routines from LINFLO. This report was given during the NASA LeRC Workshop on Forced Response in Turbomachinery in August of 1993.

  15. Multigrid in energy preconditioner for Krylov solvers

    SciTech Connect

    Slaybaugh, R.N.; Evans, T.M.; Davidson, G.G.; Wilson, P.P.H.

    2013-06-01

    We have added a new multigrid in energy (MGE) preconditioner to the Denovo discrete-ordinates radiation transport code. This preconditioner takes advantage of a new multilevel parallel decomposition. A multigroup Krylov subspace iterative solver that is decomposed in energy as well as space-angle forms the backbone of the transport solves in Denovo. The space-angle-energy decomposition facilitates scaling to hundreds of thousands of cores. The multigrid in energy preconditioner scales well in the energy dimension and significantly reduces the number of Krylov iterations required for convergence. This preconditioner is well-suited for use with advanced eigenvalue solvers such as Rayleigh Quotient Iteration and Arnoldi.

  16. ODE System Solver W. Krylov Iteration & Rootfinding

    SciTech Connect

    Hindmarsh, Alan C.

    1991-09-09

    LSODKR is a new initial value ODE solver for stiff and nonstiff systems. It is a variant of the LSODPK and LSODE solvers, intended mainly for large stiff systems. The main differences between LSODKR and LSODE are the following: (a) for stiff systems, LSODKR uses a corrector iteration composed of Newton iteration and one of four preconditioned Krylov subspace iteration methods. The user must supply routines for the preconditioning operations, (b) Within the corrector iteration, LSODKR does automatic switching between functional (fixpoint) iteration and modified Newton iteration, (c) LSODKR includes the ability to find roots of given functions of the solution during the integration.

  17. ODE System Solver W. Krylov Iteration & Rootfinding

    1991-09-09

    LSODKR is a new initial value ODE solver for stiff and nonstiff systems. It is a variant of the LSODPK and LSODE solvers, intended mainly for large stiff systems. The main differences between LSODKR and LSODE are the following: (a) for stiff systems, LSODKR uses a corrector iteration composed of Newton iteration and one of four preconditioned Krylov subspace iteration methods. The user must supply routines for the preconditioning operations, (b) Within the corrector iteration,more » LSODKR does automatic switching between functional (fixpoint) iteration and modified Newton iteration, (c) LSODKR includes the ability to find roots of given functions of the solution during the integration.« less

  18. Wave Speeds, Riemann Solvers and Artificial Viscosity

    SciTech Connect

    Rider, W.J.

    1999-07-18

    A common perspective on the numerical solution of the equation Euler equations for shock physics is examined. The common viewpoint is based upon the selection of nonlinear wavespeeds upon which the dissipation (implicit or explicit) is founded. This perspective shows commonality between Riemann solver based method (i.e. Godunov-type) and artificial viscosity (i.e. von Neumann-Richtmyer). As an example we derive an improved nonlinear viscous stabilization of a Richtmyer-Lax-Wendroff method. Additionally, we will define a form of classical artificial viscosity based upon the HLL Riemann solver.

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

    SciTech Connect

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

    2013-01-15

    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.

  20. CASTRO: A New Compressible Astrophysical Solver. III. Multigroup Radiation Hydrodynamics

    NASA Astrophysics Data System (ADS)

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

  1. Implicit solvers for unstructured meshes

    NASA Technical Reports Server (NTRS)

    Venkatakrishnan, V.; Mavriplis, Dimitri J.

    1991-01-01

    Implicit methods were developed and tested for unstructured mesh computations. The approximate system which arises from the Newton linearization of the nonlinear evolution operator is solved by using the preconditioned GMRES (Generalized Minimum Residual) technique. Three different preconditioners were studied, namely, the incomplete LU factorization (ILU), block diagonal factorization, and the symmetric successive over relaxation (SSOR). The preconditioners were optimized to have good vectorization properties. SSOR and ILU were also studied as iterative schemes. The various methods are compared over a wide range of problems. Ordering of the unknowns, which affects the convergence of these sparse matrix iterative methods, is also studied. Results are presented for inviscid and turbulent viscous calculations on single and multielement airfoil configurations using globally and adaptively generated meshes.

  2. Flood simulation using an open source quadtree grid shallow water flow solver

    NASA Astrophysics Data System (ADS)

    An, H.; Yu, S.

    2012-12-01

    We carry out performance testing of Gerris for flood simulation. Gerris Flow Solver is open source software and has the capability of adaptive quadtree grid generation. In particular, the shallow water flow solver within Gerris Flow Solver implements second-order accurate Gudunov type numerical schemes, with preserving the balance of source and flux terms on quadtree cut cell grids. The combination of quadtree grids with the cut cell method improves the flexibility of quadtree grids for grid generation. In addition, the model has the capacity of adaptive meshing in an easy and effective way, which can improve computational efficiency in 2D modeling. Pre- and post-processors are already well equipped for users. Finally, an extension such as bed erosion or sediment transport can be added if needed. Two flood events, Malpasset dam break in France and Baeksan levee failure in Korea, are simulated using Gerris, with adaptively refining meshes near water fronts and the river boundary. Simulation results are compared with survey data, experimental data as well as simulation results by other researchers. The simulation results demonstrate that the adaptive quadtree model can save approximately 95% of the computational cost while preserving the accuracy. Gerris is a very attractive alternative for flood managers given the favorable features demonstrated in this paper.

  3. Polyurethanes: versatile materials and sustainable problem solvers for today's challenges.

    PubMed

    Engels, Hans-Wilhelm; Pirkl, Hans-Georg; Albers, Reinhard; Albach, Rolf W; Krause, Jens; Hoffmann, Andreas; Casselmann, Holger; Dormish, Jeff

    2013-09-01

    Polyurethanes are the only class of polymers that display thermoplastic, elastomeric, and thermoset behavior depending on their chemical and morphological makeup. In addition to compact polyurethanes, foamed variations in particular are very widespread, and they achieve their targeted properties at very low weights. The simple production of sandwich structures and material composites in a single processing step is a key advantage of polyurethane technology. The requirement of energy and resource efficiency increasingly demands lightweight structures. Polyurethanes can serve this requirement by acting as matrix materials or as flexible adhesives for composites. Polyurethanes are indispensable when it comes to high-quality decorative coatings or maintaining the value of numerous objects. They are extremely adaptable and sustainable problem solvers for today's challenges facing our society, all of which impose special demands on materials. PMID:23893938

  4. Verifying a Local Generic Solver in Coq

    NASA Astrophysics Data System (ADS)

    Hofmann, Martin; Karbyshev, Aleksandr; Seidl, Helmut

    Fixpoint engines are the core components of program analysis tools and compilers. If these tools are to be trusted, special attention should be paid also to the correctness of such solvers. In this paper we consider the local generic fixpoint solver RLD which can be applied to constraint systems {x}sqsupseteq fx,{x}in V, over some lattice {D} where the right-hand sides f x are given as arbitrary functions implemented in some specification language. The verification of this algorithm is challenging, because it uses higher-order functions and relies on side effects to track variable dependences as they are encountered dynamically during fixpoint iterations. Here, we present a correctness proof of this algorithm which has been formalized by means of the interactive proof assistant Coq.

  5. Aleph Field Solver Challenge Problem Results Summary.

    SciTech Connect

    Hooper, Russell; Moore, Stan Gerald

    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 mod- eling 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 challeng- ing problems important to Sandia's mission that Aleph was specifically designed to address.

  6. Domain decomposition for the SPN solver MINOS

    SciTech Connect

    Jamelot, Erell; Baudron, Anne-Marie; Lautard, Jean-Jacques

    2012-07-01

    In this article we present a domain decomposition method for the mixed SPN equations, discretized with Raviart-Thomas-Nedelec finite elements. This domain decomposition is based on the iterative Schwarz algorithm with Robin interface conditions to handle communications. After having described this method, we give details on how to optimize the convergence. Finally, we give some numerical results computed in a realistic 3D domain. The computations are done with the MINOS solver of the APOLLO3 (R) code. (authors)

  7. Galerkin CFD solvers for use in a multi-disciplinary suite for modeling advanced flight vehicles

    NASA Astrophysics Data System (ADS)

    Moffitt, Nicholas J.

    This work extends existing Galerkin CFD solvers for use in a multi-disciplinary suite. The suite is proposed as a means of modeling advanced flight vehicles, which exhibit strong coupling between aerodynamics, structural dynamics, controls, rigid body motion, propulsion, and heat transfer. Such applications include aeroelastics, aeroacoustics, stability and control, and other highly coupled applications. The suite uses NASA STARS for modeling structural dynamics and heat transfer. Aerodynamics, propulsion, and rigid body dynamics are modeled in one of the five CFD solvers below. Euler2D and Euler3D are Galerkin CFD solvers created at OSU by Cowan (2003). These solvers are capable of modeling compressible inviscid aerodynamics with modal elastics and rigid body motion. This work reorganized these solvers to improve efficiency during editing and at run time. Simple and efficient propulsion models were added, including rocket, turbojet, and scramjet engines. Viscous terms were added to the previous solvers to create NS2D and NS3D. The viscous contributions were demonstrated in the inertial and non-inertial frames. Variable viscosity (Sutherland's equation) and heat transfer boundary conditions were added to both solvers but not verified in this work. Two turbulence models were implemented in NS2D and NS3D: Spalart-Allmarus (SA) model of Deck, et al. (2002) and Menter's SST model (1994). A rotation correction term (Shur, et al., 2000) was added to the production of turbulence. Local time stepping and artificial dissipation were adapted to each model. CFDsol is a Taylor-Galerkin solver with an SA turbulence model. This work improved the time accuracy, far field stability, viscous terms, Sutherland?s equation, and SA model with NS3D as a guideline and added the propulsion models from Euler3D to CFDsol. Simple geometries were demonstrated to utilize current meshing and processing capabilities. Air-breathing hypersonic flight vehicles (AHFVs) represent the ultimate

  8. AQUASOL: An efficient solver for the dipolar Poisson–Boltzmann–Langevin equation

    PubMed Central

    Koehl, Patrice; Delarue, Marc

    2010-01-01

    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

  9. A Parallelized 3D Particle-In-Cell Method With Magnetostatic Field Solver And Its Applications

    NASA Astrophysics Data System (ADS)

    Hsu, Kuo-Hsien; Chen, Yen-Sen; Wu, Men-Zan Bill; Wu, Jong-Shinn

    2008-10-01

    A parallelized 3D self-consistent electrostatic particle-in-cell finite element (PIC-FEM) code using an unstructured tetrahedral mesh was developed. For simulating some applications with external permanent magnet set, the distribution of the magnetostatic field usually also need to be considered and determined accurately. In this paper, we will firstly present the development of a 3D magnetostatic field solver with an unstructured mesh for the flexibility of modeling objects with complex geometry. The vector Poisson equation for magnetostatic field is formulated using the Galerkin nodal finite element method and the resulting matrix is solved by parallel conjugate gradient method. A parallel adaptive mesh refinement module is coupled to this solver for better resolution. Completed solver is then verified by simulating a permanent magnet array with results comparable to previous experimental observations and simulations. By taking the advantage of the same unstructured grid format of this solver, the developed PIC-FEM code could directly and easily read the magnetostatic field for particle simulation. In the upcoming conference, magnetron is simulated and presented for demonstrating the capability of this code.

  10. MILAMIN 2 - Fast MATLAB FEM solver

    NASA Astrophysics Data System (ADS)

    Dabrowski, Marcin; Krotkiewski, Marcin; Schmid, Daniel W.

    2013-04-01

    MILAMIN is a free and efficient MATLAB-based two-dimensional FEM solver utilizing unstructured meshes [Dabrowski et al., G-cubed (2008)]. The code consists of steady-state thermal diffusion and incompressible Stokes flow solvers implemented in approximately 200 lines of native MATLAB code. The brevity makes the code easily customizable. An important quality of MILAMIN is speed - it can handle millions of nodes within minutes on one CPU core of a standard desktop computer, and is faster than many commercial solutions. The new MILAMIN 2 allows three-dimensional modeling. It is designed as a set of functional modules that can be used as building blocks for efficient FEM simulations using MATLAB. The utilities are largely implemented as native MATLAB functions. For performance critical parts we use MUTILS - a suite of compiled MEX functions optimized for shared memory multi-core computers. The most important features of MILAMIN 2 are: 1. Modular approach to defining, tracking, and discretizing the geometry of the model 2. Interfaces to external mesh generators (e.g., Triangle, Fade2d, T3D) and mesh utilities (e.g., element type conversion, fast point location, boundary extraction) 3. Efficient computation of the stiffness matrix for a wide range of element types, anisotropic materials and three-dimensional problems 4. Fast global matrix assembly using a dedicated MEX function 5. Automatic integration rules 6. Flexible prescription (spatial, temporal, and field functions) and efficient application of Dirichlet, Neuman, and periodic boundary conditions 7. Treatment of transient and non-linear problems 8. Various iterative and multi-level solution strategies 9. Post-processing tools (e.g., numerical integration) 10. Visualization primitives using MATLAB, and VTK export functions We provide a large number of examples that show how to implement a custom FEM solver using the MILAMIN 2 framework. The examples are MATLAB scripts of increasing complexity that address a given

  11. Approximate Riemann solvers for the Godunov SPH (GSPH)

    NASA Astrophysics Data System (ADS)

    Puri, Kunal; Ramachandran, Prabhu

    2014-08-01

    The Godunov Smoothed Particle Hydrodynamics (GSPH) method is coupled with non-iterative, approximate Riemann solvers for solutions to the compressible Euler equations. The use of approximate solvers avoids the expensive solution of the non-linear Riemann problem for every interacting particle pair, as required by GSPH. In addition, we establish an equivalence between the dissipative terms of GSPH and the signal based SPH artificial viscosity, under the restriction of a class of approximate Riemann solvers. This equivalence is used to explain the anomalous “wall heating” experienced by GSPH and we provide some suggestions to overcome it. Numerical tests in one and two dimensions are used to validate the proposed Riemann solvers. A general SPH pairing instability is observed for two-dimensional problems when using unequal mass particles. In general, Ducowicz Roe's and HLLC approximate Riemann solvers are found to be suitable replacements for the iterative Riemann solver in the original GSPH scheme.

  12. A HLL-Rankine-Hugoniot Riemann solver for complex non-linear hyperbolic problems

    NASA Astrophysics Data System (ADS)

    Guy, Capdeville

    2013-10-01

    We present a new HLL-type approximate Riemann solver that aims at capturing any isolated discontinuity without necessitating extensive characteristic analysis of governing partial differential equations. This property is especially attractive for complex hyperbolic systems with more than two equations. Following Linde's (2002) approach [6], we introduce a generic middle wave into the classical two-state HLL solver. The property of this third wave is typified by the way of a "strength indicator" that is derived from polynomial considerations. The polynomial that constitutes the basis of the procedure is made non-oscillatory by an adapted fourth-order WENO algorithm (CWENO4). This algorithm makes it possible to derive an expression for the strength indicator. According to the size of this latter parameter, the resulting solver (HLL-RH), either computes the multi-dimensional Rankine-Hugoniot equations if an isolated discontinuity appears in the Riemann fan, or asymptotically tends towards the two-state HLL solver if the solution is locally smooth. The asymptotic version of the HLL-RH solver is demonstrated to be positively conservative and entropy satisfying in its first-order multi-dimensional form provided that a relevant and not too restrictive CFL condition is considered; specific limitations of the conservative increments of the numerical solution and a suited entropy condition enable to maintain these properties in its high-order version. With a monotonicity-preserving algorithm for the time integration, the numerical method so generated, is third order in time and fourth-order accurate in space for the smooth part of the solution; moreover, the scheme is stable and accurate when capturing a shock wave, whatever the complexity of the underlying differential system. Extensive numerical tests for the one- and two-dimensional Euler equation of gas dynamics and comparisons with classical Godunov-type methods help to point out the potentialities and insufficiencies

  13. DPS--a computerised diagnostic problem solver.

    PubMed

    Bartos, P; Gyárfas, F; Popper, M

    1982-01-01

    The paper contains a short description of the DPS system which is a computerized diagnostic problem solver. The system is under development of the Research Institute of Medical Bionics in Bratislava, Czechoslovakia. Its underlying philosophy yields from viewing the diagnostic process as process of cognitive problem solving. The implementation of the system is based on the methods of Artificial Intelligence and utilisation of production systems and frame theory should be noted in this context. Finally a list of program modules and their characterisation is presented. PMID:6811229

  14. Updates to the NEQAIR Radiation Solver

    NASA Technical Reports Server (NTRS)

    Cruden, Brett A.; Brandis, Aaron M.

    2014-01-01

    The NEQAIR code is one of the original heritage solvers for radiative heating prediction in aerothermal environments, and is still used today for mission design purposes. This paper discusses the implementation of the first major revision to the NEQAIR code in the last five years, NEQAIR v14.0. The most notable features of NEQAIR v14.0 are the parallelization of the radiation computation, reducing runtimes by about 30×, and the inclusion of mid-wave CO2 infrared radiation.

  15. Input-output-controlled nonlinear equation solvers

    NASA Technical Reports Server (NTRS)

    Padovan, Joseph

    1988-01-01

    To upgrade the efficiency and stability of the successive substitution (SS) and Newton-Raphson (NR) schemes, the concept of input-output-controlled solvers (IOCS) is introduced. By employing the formal properties of the constrained version of the SS and NR schemes, the IOCS algorithm can handle indefiniteness of the system Jacobian, can maintain iterate monotonicity, and provide for separate control of load incrementation and iterate excursions, as well as having other features. To illustrate the algorithmic properties, the results for several benchmark examples are presented. These define the associated numerical efficiency and stability of the IOCS.

  16. Comparison of electromagnetic solvers for antennas mounted on vehicles

    NASA Astrophysics Data System (ADS)

    Mocker, M. S. L.; Hipp, S.; Spinnler, F.; Tazi, H.; Eibert, T. F.

    2015-11-01

    An electromagnetic solver comparison for various use cases of antennas mounted on vehicles is presented. For this purpose, several modeling approaches, called transient, frequency and integral solver, including the features fast resonant method and autoregressive filter, offered by CST MWS, are investigated. The solvers and methods are compared for a roof antenna itself, a simplified vehicle, a roof including a panorama window and a combination of antenna and vehicle. With these examples, the influence of different materials, data formats and parameters such as size and complexity are investigated. Also, the necessary configurations for the mesh and the solvers are described.

  17. On code verification of RANS solvers

    NASA Astrophysics Data System (ADS)

    Eça, L.; Klaij, C. M.; Vaz, G.; Hoekstra, M.; Pereira, F. S.

    2016-04-01

    This article discusses Code Verification of Reynolds-Averaged Navier Stokes (RANS) solvers that rely on face based finite volume discretizations for volumes of arbitrary shape. The study includes test cases with known analytical solutions (generated with the method of manufactured solutions) corresponding to laminar and turbulent flow, with the latter using eddy-viscosity turbulence models. The procedure to perform Code Verification based on grid refinement studies is discussed and the requirements for its correct application are illustrated in a simple one-dimensional problem. It is shown that geometrically similar grids are recommended for proper Code Verification and so the data should not have scatter making the use of least square fits unnecessary. Results show that it may be advantageous to determine the extrapolated error to cell size/time step zero instead of assuming that it is zero, especially when it is hard to determine the asymptotic order of grid convergence. In the RANS examples, several of the features of the ReFRESCO solver are checked including the effects of the available turbulence models in the convergence properties of the code. It is shown that it is required to account for non-orthogonality effects in the discretization of the diffusion terms and that the turbulence quantities transport equations can deteriorate the order of grid convergence of mean flow quantities.

  18. Using the scalable nonlinear equations solvers package

    SciTech Connect

    Gropp, W.D.; McInnes, L.C.; Smith, B.F.

    1995-02-01

    SNES (Scalable Nonlinear Equations Solvers) is a software package for the numerical solution of large-scale systems of nonlinear equations on both uniprocessors and parallel architectures. SNES also contains a component for the solution of unconstrained minimization problems, called SUMS (Scalable Unconstrained Minimization Solvers). Newton-like methods, which are known for their efficiency and robustness, constitute the core of the package. As part of the multilevel PETSc library, SNES incorporates many features and options from other parts of PETSc. In keeping with the spirit of the PETSc library, the nonlinear solution routines are data-structure-neutral, making them flexible and easily extensible. This users guide contains a detailed description of uniprocessor usage of SNES, with some added comments regarding multiprocessor usage. At this time the parallel version is undergoing refinement and extension, as we work toward a common interface for the uniprocessor and parallel cases. Thus, forthcoming versions of the software will contain additional features, and changes to parallel interface may result at any time. The new parallel version will employ the MPI (Message Passing Interface) standard for interprocessor communication. Since most of these details will be hidden, users will need to perform only minimal message-passing programming.

  19. Algebraic Multiscale Solver for Elastic Geomechanical Deformation

    NASA Astrophysics Data System (ADS)

    Castelletto, N.; Hajibeygi, H.; Tchelepi, H.

    2015-12-01

    Predicting the geomechanical response of geological formations to thermal, pressure, and mechanical loading is important in many engineering applications. The mathematical formulation that describes deformation of a reservoir coupled with flow and transport entails heterogeneous coefficients with a wide range of length scales. Such detailed heterogeneous descriptions of reservoir properties impose severe computational challenges for the study of realistic-scale (km) reservoirs. To deal with these challenges, we developed an Algebraic Multiscale Solver for ELastic geomechanical deformation (EL-AMS). Constructed on finite element fine-scale system, EL-AMS imposes a coarse-scale grid, which is a non-overlapping decomposition of the domain. Then, local (coarse) basis functions for the displacement vector are introduced. These basis functions honor the elastic properties of the local domains subject to the imposed local boundary conditions. The basis form the Restriction and Prolongation operators. These operators allow for the construction of accurate coarse-scale systems for the displacement. While the multiscale system is efficient for resolving low-frequency errors, coupling it with a fine-scale smoother, e.g., ILU(0), leads to an efficient iterative solver. Numerical results for several test cases illustrate that EL-AMS is quite efficient and applicable to simulate elastic deformation of large-scale heterogeneous reservoirs.

  20. MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

    PubMed Central

    Vergara-Perez, Sandra; Marucho, Marcelo

    2015-01-01

    One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post- analysis of structural and electrical properties of biomolecules. PMID:26924848

  1. MPBEC, a Matlab Program for Biomolecular Electrostatic Calculations

    NASA Astrophysics Data System (ADS)

    Vergara-Perez, Sandra; Marucho, Marcelo

    2016-01-01

    One of the most used and efficient approaches to compute electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation. There are several software packages available that solve the PB equation for molecules in aqueous electrolyte solutions. Most of these software packages are useful for scientists with specialized training and expertise in computational biophysics. However, the user is usually required to manually take several important choices, depending on the complexity of the biological system, to successfully obtain the numerical solution of the PB equation. This may become an obstacle for researchers, experimentalists, even students with no special training in computational methodologies. Aiming to overcome this limitation, in this article we present MPBEC, a free, cross-platform, open-source software that provides non-experts in the field an easy and efficient way to perform biomolecular electrostatic calculations on single processor computers. MPBEC is a Matlab script based on the Adaptative Poisson-Boltzmann Solver, one of the most popular approaches used to solve the PB equation. MPBEC does not require any user programming, text editing or extensive statistical skills, and comes with detailed user-guide documentation. As a unique feature, MPBEC includes a useful graphical user interface (GUI) application which helps and guides users to configure and setup the optimal parameters and approximations to successfully perform the required biomolecular electrostatic calculations. The GUI also incorporates visualization tools to facilitate users pre- and post-analysis of structural and electrical properties of biomolecules.

  2. APBSmem: A Graphical Interface for Electrostatic Calculations at the Membrane

    PubMed Central

    Callenberg, Keith M.; Choudhary, Om P.; de Forest, Gabriel L.; Gohara, David W.; Baker, Nathan A.; Grabe, Michael

    2010-01-01

    Electrostatic forces are one of the primary determinants of molecular interactions. They help guide the folding of proteins, increase the binding of one protein to another and facilitate protein-DNA and protein-ligand binding. A popular method for computing the electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation, and there are several easy-to-use software packages available that solve the PB equation for soluble proteins. Here we present a freely available program, called APBSmem, for carrying out these calculations in the presence of a membrane. The Adaptive Poisson-Boltzmann Solver (APBS) is used as a back-end for solving the PB equation, and a Java-based graphical user interface (GUI) coordinates a set of routines that introduce the influence of the membrane, determine its placement relative to the protein, and set the membrane potential. The software Jmol is embedded in the GUI to visualize the protein inserted in the membrane before the calculation and the electrostatic potential after completing the computation. We expect that the ease with which the GUI allows one to carry out these calculations will make this software a useful resource for experimenters and computational researchers alike. Three examples of membrane protein electrostatic calculations are carried out to illustrate how to use APBSmem and to highlight the different quantities of interest that can be calculated. PMID:20949122

  3. A point implicit unstructured grid solver for the Euler and Navier-Stokes equations

    NASA Technical Reports Server (NTRS)

    Thareja, Rajiv R.; Stewart, James R.; Hassan, Obey; Morgan, Ken; Peraire, Jaime

    1988-01-01

    An upwind finite element technique that uses cell centered quantities and implicit and/or explicit time marching has been developed for computing hypersonic laminar viscous flows using adaptive unstructured triangular grids. A structured grid of quadrilaterals is laid out near the body surface. For inviscid flows the method is stable at Courant numbers of over 100,000. A first order basic scheme and a higher order flux corrected transport (FCT) scheme have been implemented. This technique has been applied to the problem of predicting type III and IV shock wave interactions on a cylinder, with a view of simulating the pressure and heating rate augmentation caused by an impinging shock on the leading edge of a cowl lip of an engine inlet. The predictions of wall pressure and heating rates compare very well with experimental data. The flow features are very distinctly captured with a sequence of adaptively generated grids. The adaptive mesh generator and the upwind Navier-Stokes solver are combined in a set of programs called LARCNESS, an acronym for Langley Adaptive Remeshing Code and Navier-Stokes Solver.

  4. jShyLU Scalable Hybrid Preconditioner and Solver

    2012-09-11

    ShyLU is numerical software to solve sparse linear systems of equations. ShyLU uses a hybrid direct-iterative Schur complement method, and may be used either as a preconditioner or as a solver. ShyLU is parallel and optimized for a single compute Solver node. ShyLU will be a package in the Trilinos software framework.

  5. Experiences with linear solvers for oil reservoir simulation problems

    SciTech Connect

    Joubert, W.; Janardhan, R.; 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.

  6. Smoothed aggregation adaptive spectral element-based algebraic multigrid

    2015-01-20

    SAAMGE provides parallel methods for building multilevel hierarchies and solvers that can be used for elliptic equations with highly heterogeneous coefficients. Additionally, hierarchy adaptation is implemented allowing solving multiple problems with close coefficients without rebuilding the hierarchy.

  7. Shape reanalysis and sensitivities utilizing preconditioned iterative boundary solvers

    NASA Technical Reports Server (NTRS)

    Guru Prasad, K.; Kane, J. H.

    1992-01-01

    The computational advantages associated with the utilization of preconditined iterative equation solvers are quantified for the reanalysis of perturbed shapes using continuum structural boundary element analysis (BEA). Both single- and multi-zone three-dimensional problems are examined. Significant reductions in computer time are obtained by making use of previously computed solution vectors and preconditioners in subsequent analyses. The effectiveness of this technique is demonstrated for the computation of shape response sensitivities required in shape optimization. Computer times and accuracies achieved using the preconditioned iterative solvers are compared with those obtained via direct solvers and implicit differentiation of the boundary integral equations. It is concluded that this approach employing preconditioned iterative equation solvers in reanalysis and sensitivity analysis can be competitive with if not superior to those involving direct solvers.

  8. A multigrid fluid pressure solver handling separating solid boundary conditions.

    PubMed

    Chentanez, Nuttapong; Müller-Fischer, Matthias

    2012-08-01

    We present a multigrid method for solving the linear complementarity problem (LCP) resulting from discretizing the Poisson equation subject to separating solid boundary conditions in an Eulerian liquid simulation’s pressure projection step. The method requires only a few small changes to a multigrid solver for linear systems. Our generalized solver is fast enough to handle 3D liquid simulations with separating boundary conditions in practical domain sizes. Previous methods could only handle relatively small 2D domains in reasonable time, because they used expensive quadratic programming (QP) solvers. We demonstrate our technique in several practical scenarios, including nonaxis-aligned containers and moving solids in which the omission of separating boundary conditions results in disturbing artifacts of liquid sticking to solids. Our measurements show, that the convergence rate of our LCP solver is close to that of a standard multigrid solver. PMID:22411885

  9. A real-time impurity solver for DMFT

    NASA Astrophysics Data System (ADS)

    Kim, Hyungwon; Aron, Camille; Han, Jong E.; Kotliar, Gabriel

    Dynamical mean-field theory (DMFT) offers a non-perturbative approach to problems with strongly correlated electrons. The method heavily relies on the ability to numerically solve an auxiliary Anderson-type impurity problem. While powerful Matsubara-frequency solvers have been developed over the past two decades to tackle equilibrium situations, the status of real-time impurity solvers that could compete with Matsubara-frequency solvers and be readily generalizable to non-equilibrium situations is still premature. We present a real-time solver which is based on a quantum Master equation description of the dissipative dynamics of the impurity and its exact diagonalization. As a benchmark, we illustrate the strengths of our solver in the context of the equilibrium Mott-insulator transition of the one-band Hubbard model and compare it with iterative perturbation theory (IPT) method. Finally, we discuss its direct application to a nonequilibrium situation.

  10. Optimising a parallel conjugate gradient solver

    SciTech Connect

    Field, M.R.

    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.

  11. General purpose nonlinear system solver based on Newton-Krylov method.

    2013-12-01

    KINSOL is part of a software family called SUNDIALS: SUite of Nonlinear and Differential/Algebraic equation Solvers [1]. KINSOL is a general-purpose nonlinear system solver based on Newton-Krylov and fixed-point solver technologies [2].

  12. The Search for the Adaptable ICT Student

    ERIC Educational Resources Information Center

    Van Der Vyver, Glen

    2009-01-01

    The "new" ICT professional should be an articulate problem-solver who understands business and technology, in particular how technology can solve business problems. Furthermore, the ideal ICT student should be adaptable. The adaptable student embraces change, learns quickly, understands the job market, thrives on variety, is autonomous, predicts…

  13. Parallel adaptive mesh refinement for electronic structure calculations

    SciTech Connect

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1996-12-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

  14. Comparison of open-source linear programming solvers.

    SciTech Connect

    Gearhart, Jared Lee; Adair, Kristin Lynn; Durfee, Justin D.; 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.

  15. Parallel object-oriented adaptive mesh refinement

    SciTech Connect

    Balsara, D.; Quinlan, D.J.

    1997-04-01

    In this paper we study adaptive mesh refinement (AMR) for elliptic and hyperbolic systems. We use the Asynchronous Fast Adaptive Composite Grid Method (AFACX), a parallel algorithm based upon the of Fast Adaptive Composite Grid Method (FAC) as a test case of an adaptive elliptic solver. For our hyperbolic system example we use TVD and ENO schemes for solving the Euler and MHD equations. We use the structured grid load balancer MLB as a tool for obtaining a load balanced distribution in a parallel environment. Parallel adaptive mesh refinement poses difficulties in expressing both the basic single grid solver, whether elliptic or hyperbolic, in a fashion that parallelizes seamlessly. It also requires that these basic solvers work together within the adaptive mesh refinement algorithm which uses the single grid solvers as one part of its adaptive solution process. We show that use of AMR++, an object-oriented library within the OVERTURE Framework, simplifies the development of AMR applications. Parallel support is provided and abstracted through the use of the P++ parallel array class.

  16. A speciation solver for cement paste modeling and the semismooth Newton method

    SciTech Connect

    Georget, Fabien; Prévost, Jean H.; Vanderbei, Robert J.

    2015-02-15

    The mineral assemblage of a cement paste may vary considerably with its environment. In addition, the water content of a cement paste is relatively low and the ionic strength of the interstitial solution is often high. These conditions are extreme conditions with respect to the common assumptions made in speciation problem. Furthermore the common trial and error algorithm to find the phase assemblage does not provide any guarantee of convergence. We propose a speciation solver based on a semismooth Newton method adapted to the thermodynamic modeling of cement paste. The strong theoretical properties associated with these methods offer practical advantages. Results of numerical experiments indicate that the algorithm is reliable, robust, and efficient.

  17. Shallow-water sloshing in a moving vessel with variable cross-section and wetting-drying using an extension of George's well-balanced finite volume solver

    NASA Astrophysics Data System (ADS)

    Alemi Ardakani, Hamid; Bridges, Thomas J.; Turner, Matthew R.

    2016-06-01

    A class of augmented approximate Riemann solvers due to George (2008) [12] is extended to solve the shallow-water equations in a moving vessel with variable bottom topography and variable cross-section with wetting and drying. A class of Roe-type upwind solvers for the system of balance laws is derived which respects the steady-state solutions. The numerical solutions of the new adapted augmented f-wave solvers are validated against the Roe-type solvers. The theory is extended to solve the shallow-water flows in moving vessels with arbitrary cross-section with influx-efflux boundary conditions motivated by the shallow-water sloshing in the ocean wave energy converter (WEC) proposed by Offshore Wave Energy Ltd. (OWEL) [1]. A fractional step approach is used to handle the time-dependent forcing functions. The numerical solutions are compared to an extended new Roe-type solver for the system of balance laws with a time-dependent source function. The shallow-water sloshing finite volume solver can be coupled to a Runge-Kutta integrator for the vessel motion.

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

    SciTech Connect

    Van Criekingen, S.

    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)

  19. Advanced Multigrid Solvers for Fluid Dynamics

    NASA Technical Reports Server (NTRS)

    Brandt, Achi

    1999-01-01

    The main objective of this project has been to support the development of multigrid techniques in computational fluid dynamics that can achieve "textbook multigrid efficiency" (TME), which is several orders of magnitude faster than current industrial CFD solvers. Toward that goal we have assembled a detailed table which lists every foreseen kind of computational difficulty for achieving it, together with the possible ways for resolving the difficulty, their current state of development, and references. We have developed several codes to test and demonstrate, in the framework of simple model problems, several approaches for overcoming the most important of the listed difficulties that had not been resolved before. In particular, TME has been demonstrated for incompressible flows on one hand, and for near-sonic flows on the other hand. General approaches were advanced for the relaxation of stagnation points and boundary conditions under various situations. Also, new algebraic multigrid techniques were formed for treating unstructured grid formulations. More details on all these are given below.

  20. LSPRAY: Lagrangian Spray Solver for Applications With Parallel Computing and Unstructured Gas-Phase Flow Solvers

    NASA Technical Reports Server (NTRS)

    Raju, Manthena S.

    1998-01-01

    Sprays occur in a wide variety of industrial and power applications and in the processing of materials. A liquid spray is a phase flow with a gas as the continuous phase and a liquid as the dispersed phase (in the form of droplets or ligaments). Interactions between the two phases, which are coupled through exchanges of mass, momentum, and energy, can occur in different ways at different times and locations involving various thermal, mass, and fluid dynamic factors. An understanding of the flow, combustion, and thermal properties of a rapidly vaporizing spray requires careful modeling of the rate-controlling processes associated with the spray's turbulent transport, mixing, chemical kinetics, evaporation, and spreading rates, as well as other phenomena. In an attempt to advance the state-of-the-art in multidimensional numerical methods, we at the NASA Lewis Research Center extended our previous work on sprays to unstructured grids and parallel computing. LSPRAY, which was developed by M.S. Raju of Nyma, Inc., is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and/or Monte Carlo probability density function (PDF) solver. The LSPRAY solver accommodates the use of an unstructured mesh with mixed triangular, quadrilateral, and/or tetrahedral elements in the gas-phase solvers. It is used specifically for fuel sprays within gas turbine combustors, but it has many other uses. The spray model used in LSPRAY provided favorable results when applied to stratified-charge rotary combustion (Wankel) engines and several other confined and unconfined spray flames. The source code will be available with the National Combustion Code (NCC) as a complete package.

  1. Handling Vacuum Regions in a Hybrid Plasma Solver

    NASA Astrophysics Data System (ADS)

    Holmström, M.

    2013-04-01

    In a hybrid plasma solver (particle ions, fluid mass-less electrons) regions of vacuum, or very low charge density, can cause problems since the evaluation of the electric field involves division by charge density. This causes large electric fields in low density regions that can lead to numerical instabilities. Here we propose a self consistent handling of vacuum regions for hybrid solvers. Vacuum regions can be considered having infinite resistivity, and in this limit Faraday's law approaches a magnetic diffusion equation. We describe an algorithm that solves such a diffusion equation in regions with charge density below a threshold value. We also present an implementation of this algorithm in a hybrid plasma solver, and an application to the interaction between the Moon and the solar wind. We also discuss the implementation of hyperresistivity for smoothing the electric field in a PIC solver.

  2. Parallel iterative solvers and preconditioners using approximate hierarchical methods

    SciTech Connect

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

    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.

  3. A two-dimensional fast solver for arbitrary vortex distributions

    SciTech Connect

    Strickland, J.H.; Baty, R.S.

    1997-04-01

    A method which is capable of an efficient calculation of the two-dimensional stream function and velocity field produced by a large system of vortices is presented in this report. This work is based on the adaptive scheme of Carrier, Greengard, and Rokhlin with the added feature that the evaluation or target points do not have to coincide with the location of the source or vortex positions. A simple algorithm based on numerical experiments has been developed to optimize the method for cases where the number of vortices N{sub V} differs significantly from the number of target points N{sub T}. The ability to specify separate source and target fields provides an efficient means for calculating boundary conditions, trajectories of passive scalar quantities, and stream-function plots, etc. Test cases have been run to benchmark the truncation errors and CPU time savings associated with the method. For six terms in the series expansions, non-dimensional truncation errors for the magnitudes of the complex potential and velocity fields are on the order of 10{sup {minus}5} and 10{sup {minus}3} respectively. The authors found that the CPU time scales as {radical}(N{sub V}N{sub T}) for N{sub V}/N{sub T} in the range of 0.1 to 10. For {radical}(N{sub V}N{sub T}) less than 200, there is virtually no CPU time savings while for {radical}N{sub V}N{sub T} roughly equal to 20,000, the fast solver obtains solutions in about 1% of the time required for the direct solution technique depending somewhat upon the configuration of the vortex field and the target field.

  4. An advanced implicit solver for MHD

    NASA Astrophysics Data System (ADS)

    Udrea, Bogdan

    A new implicit algorithm has been developed for the solution of the time-dependent, viscous and resistive single fluid magnetohydrodynamic (MHD) equations. The algorithm is based on an approximate Riemann solver for the hyperbolic fluxes and central differencing applied on a staggered grid for the parabolic fluxes. The algorithm employs a locally aligned coordinate system that allows the solution to the Riemann problems to be solved in a natural direction, normal to cell interfaces. The result is an original scheme that is robust and reduces the complexity of the flux formulas. The evaluation of the parabolic fluxes is also implemented using a locally aligned coordinate system, this time on the staggered grid. The implicit formulation employed by WARP3 is a two level scheme that was applied for the first time to the single fluid MHD model. The flux Jacobians that appear in the implicit scheme are evaluated numerically. The linear system that results from the implicit discretization is solved using a robust symmetric Gauss-Seidel method. The code has an explicit mode capability so that implementation and test of new algorithms or new physics can be performed in this simpler mode. Last but not least the code was designed and written to run on parallel computers so that complex, high resolution runs can be per formed in hours rather than days. The code has been benchmarked against analytical and experimental gas dynamics and MHD results. The benchmarks consisted of one-dimensional Riemann problems and diffusion dominated problems, two-dimensional supersonic flow over a wedge, axisymmetric magnetoplasmadynamic (MPD) thruster simulation and three-dimensional supersonic flow over intersecting wedges and spheromak stability simulation. The code has been proven to be robust and the results of the simulations showed excellent agreement with analytical and experimental results. Parallel performance studies showed that the code performs as expected when run on parallel

  5. Benchmarking transport solvers for fracture flow problems

    NASA Astrophysics Data System (ADS)

    Olkiewicz, Piotr; Dabrowski, Marcin

    2015-04-01

    Fracture flow may dominate in rocks with low porosity and it can accompany both industrial and natural processes. Typical examples of such processes are natural flows in crystalline rocks and industrial flows in geothermal systems or hydraulic fracturing. Fracture flow provides an important mechanism for transporting mass and energy. For example, geothermal energy is primarily transported by the flow of the heated water or steam rather than by the thermal diffusion. The geometry of the fracture network and the distribution of the mean apertures of individual fractures are the key parameters with regard to the fracture network transmissivity. Transport in fractures can occur through the combination of advection and diffusion processes like in the case of dissolved chemical components. The local distribution of the fracture aperture may play an important role for both flow and transport processes. In this work, we benchmark various numerical solvers for flow and transport processes in a single fracture in 2D and 3D. Fracture aperture distributions are generated by a number of synthetic methods. We examine a single-phase flow of an incompressible viscous Newtonian fluid in the low Reynolds number limit. Periodic boundary conditions are used and a pressure difference is imposed in the background. The velocity field is primarly found using the Stokes equations. We systematically compare the obtained velocity field to the results obtained by solving the Reynolds equation. This allows us to examine the impact of the aperture distribution on the permeability of the medium and the local velocity distribution for two different mathematical descriptions of the fracture flow. Furthermore, we analyse the impact of aperture distribution on the front characteristics such as the standard deviation and the fractal dimension for systems in 2D and 3D.

  6. A Comparative Study of Randomized Constraint Solvers for Random-Symbolic Testing

    NASA Technical Reports Server (NTRS)

    Takaki, Mitsuo; Cavalcanti, Diego; Gheyi, Rohit; Iyoda, Juliano; dAmorim, Marcelo; Prudencio, Ricardo

    2009-01-01

    The complexity of constraints is a major obstacle for constraint-based software verification. Automatic constraint solvers are fundamentally incomplete: input constraints often build on some undecidable theory or some theory the solver does not support. This paper proposes and evaluates several randomized solvers to address this issue. We compare the effectiveness of a symbolic solver (CVC3), a random solver, three hybrid solvers (i.e., mix of random and symbolic), and two heuristic search solvers. We evaluate the solvers on two benchmarks: one consisting of manually generated constraints and another generated with a concolic execution of 8 subjects. In addition to fully decidable constraints, the benchmarks include constraints with non-linear integer arithmetic, integer modulo and division, bitwise arithmetic, and floating-point arithmetic. As expected symbolic solving (in particular, CVC3) subsumes the other solvers for the concolic execution of subjects that only generate decidable constraints. For the remaining subjects the solvers are complementary.

  7. Quantitative analysis of numerical solvers for oscillatory biomolecular system models

    PubMed Central

    Quo, Chang F; Wang, May D

    2008-01-01

    Background This article provides guidelines for selecting optimal numerical solvers for biomolecular system models. Because various parameters of the same system could have drastically different ranges from 10-15 to 1010, the ODEs can be stiff and ill-conditioned, resulting in non-unique, non-existing, or non-reproducible modeling solutions. Previous studies have not examined in depth how to best select numerical solvers for biomolecular system models, which makes it difficult to experimentally validate the modeling results. To address this problem, we have chosen one of the well-known stiff initial value problems with limit cycle behavior as a test-bed system model. Solving this model, we have illustrated that different answers may result from different numerical solvers. We use MATLAB numerical solvers because they are optimized and widely used by the modeling community. We have also conducted a systematic study of numerical solver performances by using qualitative and quantitative measures such as convergence, accuracy, and computational cost (i.e. in terms of function evaluation, partial derivative, LU decomposition, and "take-off" points). The results show that the modeling solutions can be drastically different using different numerical solvers. Thus, it is important to intelligently select numerical solvers when solving biomolecular system models. Results The classic Belousov-Zhabotinskii (BZ) reaction is described by the Oregonator model and is used as a case study. We report two guidelines in selecting optimal numerical solver(s) for stiff, complex oscillatory systems: (i) for problems with unknown parameters, ode45 is the optimal choice regardless of the relative error tolerance; (ii) for known stiff problems, both ode113 and ode15s are good choices under strict relative tolerance conditions. Conclusions For any given biomolecular model, by building a library of numerical solvers with quantitative performance assessment metric, we show that it is possible

  8. Virtual Petaflop Simulation: Parallel Potential Solvers and New Integrators for Gravitational Systems

    NASA Technical Reports Server (NTRS)

    Lake, George; Quinn, Thomas; Richardson, Derek C.; Stadel, Joachim

    1999-01-01

    "The orbit of any one planet depends on the combined motion of all the planets, not to mention the actions of all these on each other. To consider simultaneously all these causes of motion and to define these motions by exact laws allowing of convenient calculation exceeds, unless I am mistaken, the forces of the entire human intellect" -Isaac Newton 1687. Epochal surveys are throwing down the gauntlet for cosmological simulation. We describe three keys to meeting the challenge of N-body simulation: adaptive potential solvers, adaptive integrators and volume renormalization. With these techniques and a dedicated Teraflop facility, simulation can stay even with observation of the Universe. We also describe some problems in the formation and stability of planetary systems. Here, the challenge is to perform accurate integrations that retain Hamiltonian properties for 10(exp 13) timesteps.

  9. Euler/Navier-Stokes Solvers Applied to Ducted Fan Configurations

    NASA Technical Reports Server (NTRS)

    Keith, Theo G., Jr.; Srivastava, Rakesh

    1997-01-01

    Due to noise considerations, ultra high bypass ducted fans have become a more viable design. These ducted fans typically consist of a rotor stage containing a wide chord fan and a stator stage. One of the concerns for this design is the classical flutter that keeps occurring in various unducted fan blade designs. These flutter are catastrophic and are to be avoided in the flight envelope of the engine. Some numerical investigations by Williams, Cho and Dalton, have suggested that a duct around a propeller makes it more unstable. This needs to be further investigated. In order to design an engine to safely perform a set of desired tasks, accurate information of the stresses on the blade during the entire cycle of blade motion is required. This requirement in turn demands that accurate knowledge of steady and unsteady blade loading be available. Aerodynamic solvers based on unsteady three-dimensional analysis will provide accurate and fast solutions and are best suited for aeroelastic analysis. The Euler solvers capture significant physics of the flowfield and are reasonably fast. An aerodynamic solver Ref. based on Euler equations had been developed under a separate grant from NASA Lewis in the past. Under the current grant, this solver has been modified to calculate the aeroelastic characteristics of unducted and ducted rotors. Even though, the aeroelastic solver based on three-dimensional Euler equations is computationally efficient, it is still very expensive to investigate the effects of multiple stages on the aeroelastic characteristics. In order to investigate the effects of multiple stages, a two-dimensional multi stage aeroelastic solver was also developed under this task, in collaboration with Dr. T. S. R. Reddy of the University of Toledo. Both of these solvers were applied to several test cases and validated against experimental data, where available.

  10. Parallel adaptive Cartesian upwind methods for shock-driven multiphysics simulation

    SciTech Connect

    Deiterding, Ralf

    2011-01-01

    The multiphysics fluid-structure interaction simulation of shock-loaded thin-walled structures requires the dynamic coupling of a shock-capturing flow solver to a solid mechanics solver for large deformations. By combining a Cartesian embedded boundary approach with dynamic mesh adaptation a generic software framework for such flow solvers has been constructed that allows easy exchange of the specific hydrodynamic finite volume upwind scheme and coupling to various explicit finite element solid dynamics solvers. The paper gives an overview of the computational approach and presents first simulations that couple the software to the general purpose solid dynamics code DYNA3D.

  11. Extension of the Time-Spectral Approach to Overset Solvers for Arbitrary Motion

    NASA Technical Reports Server (NTRS)

    Leffell, Joshua Isaac; Murman, Scott M.; Pulliam, Thomas H.

    2012-01-01

    Forced periodic flows arise in a broad range of aerodynamic applications such as rotorcraft, turbomachinery, and flapping wing configurations. Standard practice involves solving the unsteady flow equations forward in time until the initial transient exits the domain and a statistically stationary flow is achieved. It is often required to simulate through several periods to remove the initial transient making unsteady design optimization prohibitively expensive for most realistic problems. An effort to reduce the computational cost of these calculations led to the development of the Harmonic Balance method [1, 2] which capitalizes on the periodic nature of the solution. The approach exploits the fact that forced temporally periodic flow, while varying in the time domain, is invariant in the frequency domain. Expanding the temporal variation at each spatial node into a Fourier series transforms the unsteady governing equations into a steady set of equations in integer harmonics that can be tackled with the acceleration techniques afforded to steady-state flow solvers. Other similar approaches, such as the Nonlinear Frequency Domain [3,4,5], Reduced Frequency [6] and Time-Spectral [7, 8, 9] methods, were developed shortly thereafter. Additionally, adjoint-based optimization techniques can be applied [10, 11] as well as frequency-adaptive methods [12, 13, 14] to provide even more flexibility to the method. The Fourier temporal basis functions imply spectral convergence as the number of harmonic modes, and correspondingly number of time samples, N, is increased. Some elect to solve the equations in the frequency domain directly, while others choose to transform the equations back into the time domain to simplify the process of adding this capability to existing solvers, but each harnesses the underlying steady solution in the frequency domain. These temporal projection methods will herein be collectively referred to as Time-Spectral methods. Time-Spectral methods have

  12. Performance Models for the Spike Banded Linear System Solver

    DOE PAGESBeta

    Manguoglu, Murat; Saied, Faisal; Sameh, Ahmed; Grama, Ananth

    2011-01-01

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

  13. The novel high-performance 3-D MT inverse solver

    NASA Astrophysics Data System (ADS)

    Kruglyakov, Mikhail; Geraskin, Alexey; Kuvshinov, Alexey

    2016-04-01

    We present novel, robust, scalable, and fast 3-D magnetotelluric (MT) inverse solver. The solver is written in multi-language paradigm to make it as efficient, readable and maintainable as possible. Separation of concerns and single responsibility concepts go through implementation of the solver. As a forward modelling engine a modern scalable solver extrEMe, based on contracting integral equation approach, is used. Iterative gradient-type (quasi-Newton) optimization scheme is invoked to search for (regularized) inverse problem solution, and adjoint source approach is used to calculate efficiently the gradient of the misfit. The inverse solver is able to deal with highly detailed and contrasting models, allows for working (separately or jointly) with any type of MT responses, and supports massive parallelization. Moreover, different parallelization strategies implemented in the code allow optimal usage of available computational resources for a given problem statement. To parameterize an inverse domain the so-called mask parameterization is implemented, which means that one can merge any subset of forward modelling cells in order to account for (usually) irregular distribution of observation sites. We report results of 3-D numerical experiments aimed at analysing the robustness, performance and scalability of the code. In particular, our computational experiments carried out at different platforms ranging from modern laptops to HPC Piz Daint (6th supercomputer in the world) demonstrate practically linear scalability of the code up to thousands of nodes.

  14. A Multi-Level Parallelization Concept for High-Fidelity Multi-Block Solvers

    NASA Technical Reports Server (NTRS)

    Hatay, Ferhat F.; Jespersen, Dennis C.; Guruswamy, Guru P.; Rizk, Yehia M.; Byun, Chansup; Gee, Ken; VanDalsem, William R. (Technical Monitor)

    1997-01-01

    The integration of high-fidelity Computational Fluid Dynamics (CFD) analysis tools with the industrial design process benefits greatly from the robust implementations that are transportable across a wide range of computer architectures. In the present work, a hybrid domain-decomposition and parallelization concept was developed and implemented into the widely-used NASA multi-block Computational Fluid Dynamics (CFD) packages implemented in ENSAERO and OVERFLOW. The new parallel solver concept, PENS (Parallel Euler Navier-Stokes Solver), employs both fine and coarse granularity in data partitioning as well as data coalescing to obtain the desired load-balance characteristics on the available computer platforms. This multi-level parallelism implementation itself introduces no changes to the numerical results, hence the original fidelity of the packages are identically preserved. The present implementation uses the Message Passing Interface (MPI) library for interprocessor message passing and memory accessing. By choosing an appropriate combination of the available partitioning and coalescing capabilities only during the execution stage, the PENS solver becomes adaptable to different computer architectures from shared-memory to distributed-memory platforms with varying degrees of parallelism. The PENS implementation on the IBM SP2 distributed memory environment at the NASA Ames Research Center obtains 85 percent scalable parallel performance using fine-grain partitioning of single-block CFD domains using up to 128 wide computational nodes. Multi-block CFD simulations of complete aircraft simulations achieve 75 percent perfect load-balanced executions using data coalescing and the two levels of parallelism. SGI PowerChallenge, SGI Origin 2000, and a cluster of workstations are the other platforms where the robustness of the implementation is tested. The performance behavior on the other computer platforms with a variety of realistic problems will be included as this on

  15. General Equation Set Solver for Compressible and Incompressible Turbomachinery Flows

    NASA Technical Reports Server (NTRS)

    Sondak, Douglas L.; Dorney, Daniel J.

    2002-01-01

    Turbomachines for propulsion applications operate with many different working fluids and flow conditions. The flow may be incompressible, such as in the liquid hydrogen pump in a rocket engine, or supersonic, such as in the turbine which may drive the hydrogen pump. Separate codes have traditionally been used for incompressible and compressible flow solvers. The General Equation Set (GES) method can be used to solve both incompressible and compressible flows, and it is not restricted to perfect gases, as are many compressible-flow turbomachinery solvers. An unsteady GES turbomachinery flow solver has been developed and applied to both air and water flows through turbines. It has been shown to be an excellent alternative to maintaining two separate codes.

  16. Two Solvers for Tractable Temporal Constraints with Preferences

    NASA Technical Reports Server (NTRS)

    Rossi, F.; Khatib,L.; Morris, P.; Morris, R.; Clancy, Daniel (Technical Monitor)

    2002-01-01

    A number of reasoning problems involving the manipulation of temporal information can naturally be viewed as implicitly inducing an ordering of potential local decisions involving time on the basis of preferences. Soft temporal constraints problems allow to describe in a natural way scenarios where events happen over time and preferences are associated to event distances and durations. In general, solving soft temporal problems require exponential time in the worst case, but there are interesting subclasses of problems which are polynomially solvable. We describe two solvers based on two different approaches for solving the same tractable subclass. For each solver we present the theoretical results it stands on, a description of the algorithm and some experimental results. The random generator used to build the problems on which tests are performed is also described. Finally, we compare the two solvers highlighting the tradeoff between performance and representational power.

  17. A multiple right hand side iterative solver for history matching

    SciTech Connect

    Killough, J.E.; Sharma, Y.; Dupuy, A.; Bissell, R.; Wallis, J.

    1995-12-31

    History matching of oil and gas reservoirs can be accelerated by directly calculating the gradients of observed quantities (e.g., well pressure) with respect to the adjustable reserve parameters (e.g., permeability). This leads to a set of linear equations which add a significant overhead to the full simulation run without gradients. Direct Gauss elimination solvers can be used to address this problem by performing the factorization of the matrix only once and then reusing the factor matrix for the solution of the multiple right hand sides. This is a limited technique, however. Experience has shown that problems with greater than few thousand cells may not be practical for direct solvers because of computation time and memory limitations. This paper discusses the implementation of a multiple right hand side iterative linear equation solver (MRHS) for a system of adjoint equations to significantly enhance the performance of a gradient simulator.

  18. Gpu Implementation of a Viscous Flow Solver on Unstructured Grids

    NASA Astrophysics Data System (ADS)

    Xu, Tianhao; Chen, Long

    2016-06-01

    Graphics processing units have gained popularities in scientific computing over past several years due to their outstanding parallel computing capability. Computational fluid dynamics applications involve large amounts of calculations, therefore a latest GPU card is preferable of which the peak computing performance and memory bandwidth are much better than a contemporary high-end CPU. We herein focus on the detailed implementation of our GPU targeting Reynolds-averaged Navier-Stokes equations solver based on finite-volume method. The solver employs a vertex-centered scheme on unstructured grids for the sake of being capable of handling complex topologies. Multiple optimizations are carried out to improve the memory accessing performance and kernel utilization. Both steady and unsteady flow simulation cases are carried out using explicit Runge-Kutta scheme. The solver with GPU acceleration in this paper is demonstrated to have competitive advantages over the CPU targeting one.

  19. Adaptive Algebraic Smoothers

    SciTech Connect

    Philip, Bobby; Chartier, Dr Timothy

    2012-01-01

    methods based on Local Sensitivity Analysis (LSA). The method can be used in the context of geometric and algebraic multigrid methods for constructing smoothers, and in the context of Krylov methods for constructing block preconditioners. It is suitable for both constant and variable coecient problems. Furthermore, the method can be applied to systems arising from both scalar and coupled system partial differential equations (PDEs), as well as linear systems that do not arise from PDEs. The simplicity of the method will allow it to be easily incorporated into existing multigrid and Krylov solvers while providing a powerful tool for adaptively constructing methods tuned to a problem.

  20. Toward robust scalable algebraic multigrid solvers.

    SciTech Connect

    Waisman, Haim; Schroder, Jacob; Olson, Luke; Hiriyur, Badri; Gaidamour, Jeremie; Siefert, Christopher; Hu, Jonathan Joseph; Tuminaro, Raymond Stephen

    2010-10-01

    This talk highlights some multigrid challenges that arise from several application areas including structural dynamics, fluid flow, and electromagnetics. A general framework is presented to help introduce and understand algebraic multigrid methods based on energy minimization concepts. Connections between algebraic multigrid prolongators and finite element basis functions are made to explored. It is shown how the general algebraic multigrid framework allows one to adapt multigrid ideas to a number of different situations. Examples are given corresponding to linear elasticity and specifically in the solution of linear systems associated with extended finite elements for fracture problems.

  1. Fast Euler solver for transonic airfoils. I - Theory. II - Applications

    NASA Technical Reports Server (NTRS)

    Dadone, Andrea; Moretti, Gino

    1988-01-01

    Equations written in terms of generalized Riemann variables are presently integrated by inverting six bidiagonal matrices and two tridiagonal matrices, using an implicit Euler solver that is based on the lambda-formulation. The solution is found on a C-grid whose boundaries are very close to the airfoil. The fast solver is then applied to the computation of several flowfields on a NACA 0012 airfoil at various Mach number and alpha values, yielding results that are primarily concerned with transonic flows. The effects of grid fineness and boundary distances are analyzed; the code is found to be robust and accurate, as well as fast.

  2. Solving Upwind-Biased Discretizations. 2; Multigrid Solver Using Semicoarsening

    NASA Technical Reports Server (NTRS)

    Diskin, Boris

    1999-01-01

    This paper studies a novel multigrid approach to the solution for a second order upwind biased discretization of the convection equation in two dimensions. This approach is based on semi-coarsening and well balanced explicit correction terms added to coarse-grid operators to maintain on coarse-grid the same cross-characteristic interaction as on the target (fine) grid. Colored relaxation schemes are used on all the levels allowing a very efficient parallel implementation. The results of the numerical tests can be summarized as follows: 1) The residual asymptotic convergence rate of the proposed V(0, 2) multigrid cycle is about 3 per cycle. This convergence rate far surpasses the theoretical limit (4/3) predicted for standard multigrid algorithms using full coarsening. The reported efficiency does not deteriorate with increasing the cycle, depth (number of levels) and/or refining the target-grid mesh spacing. 2) The full multi-grid algorithm (FMG) with two V(0, 2) cycles on the target grid and just one V(0, 2) cycle on all the coarse grids always provides an approximate solution with the algebraic error less than the discretization error. Estimates of the total work in the FMG algorithm are ranged between 18 and 30 minimal work units (depending on the target (discretizatioin). Thus, the overall efficiency of the FMG solver closely approaches (if does not achieve) the goal of the textbook multigrid efficiency. 3) A novel approach to deriving a discrete solution approximating the true continuous solution with a relative accuracy given in advance is developed. An adaptive multigrid algorithm (AMA) using comparison of the solutions on two successive target grids to estimate the accuracy of the current target-grid solution is defined. A desired relative accuracy is accepted as an input parameter. The final target grid on which this accuracy can be achieved is chosen automatically in the solution process. the actual relative accuracy of the discrete solution approximation

  3. Moving and adaptive grid methods for compressible flows

    NASA Technical Reports Server (NTRS)

    Trepanier, Jean-Yves; Camarero, Ricardo

    1995-01-01

    This paper describes adaptive grid methods developed specifically for compressible flow computations. The basic flow solver is a finite-volume implementation of Roe's flux difference splitting scheme or arbitrarily moving unstructured triangular meshes. The grid adaptation is performed according to geometric and flow requirements. Some results are included to illustrate the potential of the methodology.

  4. Software abstractions and computational issues in parallel structure adaptive mesh methods for electronic structure calculations

    SciTech Connect

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1997-05-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradient with FAC multigrid preconditioning. We have parallelized our solver using an object- oriented adaptive mesh refinement framework.

  5. Auto-adaptive finite element meshes

    NASA Technical Reports Server (NTRS)

    Richter, Roland; Leyland, Penelope

    1995-01-01

    Accurate capturing of discontinuities within compressible flow computations is achieved by coupling a suitable solver with an automatic adaptive mesh algorithm for unstructured triangular meshes. The mesh adaptation procedures developed rely on non-hierarchical dynamical local refinement/derefinement techniques, which hence enable structural optimization as well as geometrical optimization. The methods described are applied for a number of the ICASE test cases are particularly interesting for unsteady flow simulations.

  6. Navier-Stokes Solvers and Generalizations for Reacting Flow Problems

    SciTech Connect

    Elman, Howard C

    2013-01-27

    This is an overview of our accomplishments during the final term of this grant (1 September 2008 -- 30 June 2012). These fall mainly into three categories: fast algorithms for linear eigenvalue problems; solution algorithms and modeling methods for partial differential equations with uncertain coefficients; and preconditioning methods and solvers for models of computational fluid dynamics (CFD).

  7. Coordinate Projection-based Solver for ODE with Invariants

    SciTech Connect

    Serban, Radu

    2008-04-08

    CPODES is a general purpose (serial and parallel) solver for systems of ordinary differential equation (ODE) with invariants. It implements a coordinate projection approach using different types of projection (orthogonal or oblique) and one of several methods for the decompositon of the Jacobian of the invariant equations.

  8. Intellectual Abilities That Discriminate Good and Poor Problem Solvers.

    ERIC Educational Resources Information Center

    Meyer, Ruth Ann

    1981-01-01

    This study compared good and poor fourth-grade problem solvers on a battery of 19 "reference" tests for verbal, induction, numerical, word fluency, memory, perceptual speed, and simple visualization abilities. Results suggest verbal, numerical, and especially induction abilities are important to successful mathematical problem solving. (MP)

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

    SciTech Connect

    Tang, Yu-Hang; Kudo, Shuhei; Bian, Xin; Li, Zhen; Karniadakis, George Em

    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)

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

    NASA Technical Reports Server (NTRS)

    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

  11. Migration of vectorized iterative solvers to distributed memory architectures

    SciTech Connect

    Pommerell, C.; Ruehl, R.

    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.

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

    NASA Astrophysics Data System (ADS)

    Tang, Yu-Hang; Kudo, Shuhei; Bian, Xin; Li, Zhen; Karniadakis, George Em

    2015-09-01

    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).

  13. Axioms of adaptivity

    PubMed Central

    Carstensen, C.; Feischl, M.; Page, M.; Praetorius, D.

    2014-01-01

    This paper aims first at a simultaneous axiomatic presentation of the proof of optimal convergence rates for adaptive finite element methods and second at some refinements of particular questions like the avoidance of (discrete) lower bounds, inexact solvers, inhomogeneous boundary data, or the use of equivalent error estimators. Solely four axioms guarantee the optimality in terms of the error estimators. Compared to the state of the art in the temporary literature, the improvements of this article can be summarized as follows: First, a general framework is presented which covers the existing literature on optimality of adaptive schemes. The abstract analysis covers linear as well as nonlinear problems and is independent of the underlying finite element or boundary element method. Second, efficiency of the error estimator is neither needed to prove convergence nor quasi-optimal convergence behavior of the error estimator. In this paper, efficiency exclusively characterizes the approximation classes involved in terms of the best-approximation error and data resolution and so the upper bound on the optimal marking parameters does not depend on the efficiency constant. Third, some general quasi-Galerkin orthogonality is not only sufficient, but also necessary for the R-linear convergence of the error estimator, which is a fundamental ingredient in the current quasi-optimality analysis due to Stevenson 2007. Finally, the general analysis allows for equivalent error estimators and inexact solvers as well as different non-homogeneous and mixed boundary conditions. PMID:25983390

  14. Efficient three-dimensional Poisson solvers in open rectangular conducting pipe

    NASA Astrophysics Data System (ADS)

    Qiang, Ji

    2016-06-01

    Three-dimensional (3D) Poisson solver plays an important role in the study of space-charge effects on charged particle beam dynamics in particle accelerators. In this paper, we propose three new 3D Poisson solvers for a charged particle beam in an open rectangular conducting pipe. These three solvers include a spectral integrated Green function (IGF) solver, a 3D spectral solver, and a 3D integrated Green function solver. These solvers effectively handle the longitudinal open boundary condition using a finite computational domain that contains the beam itself. This saves the computational cost of using an extra larger longitudinal domain in order to set up an appropriate finite boundary condition. Using an integrated Green function also avoids the need to resolve rapid variation of the Green function inside the beam. The numerical operational cost of the spectral IGF solver and the 3D IGF solver scales as O(N log(N)) , where N is the number of grid points. The cost of the 3D spectral solver scales as O(Nn N) , where Nn is the maximum longitudinal mode number. We compare these three solvers using several numerical examples and discuss the advantageous regime of each solver in the physical application.

  15. An Upwind Solver for the National Combustion Code

    NASA Technical Reports Server (NTRS)

    Sockol, Peter M.

    2011-01-01

    An upwind solver is presented for the unstructured grid National Combustion Code (NCC). The compressible Navier-Stokes equations with time-derivative preconditioning and preconditioned flux-difference splitting of the inviscid terms are used. First order derivatives are computed on cell faces and used to evaluate the shear stresses and heat fluxes. A new flux limiter uses these same first order derivatives in the evaluation of left and right states used in the flux-difference splitting. The k-epsilon turbulence equations are solved with the same second-order method. The new solver has been installed in a recent version of NCC and the resulting code has been tested successfully in 2D on two laminar cases with known solutions and one turbulent case with experimental data.

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

    SciTech Connect

    Kolev, Tzanio V.; Vassilevski, Panayot S.

    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. Verification and Validation Studies for the LAVA CFD Solver

    NASA Technical Reports Server (NTRS)

    Moini-Yekta, Shayan; Barad, Michael F; Sozer, Emre; Brehm, Christoph; Housman, Jeffrey A.; Kiris, Cetin C.

    2013-01-01

    The verification and validation of the Launch Ascent and Vehicle Aerodynamics (LAVA) computational fluid dynamics (CFD) solver is presented. A modern strategy for verification and validation is described incorporating verification tests, validation benchmarks, continuous integration and version control methods for automated testing in a collaborative development environment. The purpose of the approach is to integrate the verification and validation process into the development of the solver and improve productivity. This paper uses the Method of Manufactured Solutions (MMS) for the verification of 2D Euler equations, 3D Navier-Stokes equations as well as turbulence models. A method for systematic refinement of unstructured grids is also presented. Verification using inviscid vortex propagation and flow over a flat plate is highlighted. Simulation results using laminar and turbulent flow past a NACA 0012 airfoil and ONERA M6 wing are validated against experimental and numerical data.

  18. A spectral Poisson solver for kinetic plasma simulation

    NASA Astrophysics Data System (ADS)

    Szeremley, Daniel; Obberath, Jens; Brinkmann, Ralf

    2011-10-01

    Plasma resonance spectroscopy is a well established plasma diagnostic method, realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In this contribution we concentrate on the specialized Poisson solver for that tool. The plasma is represented by an ensemble of point charges. By expanding both the charge density and the potential into spherical harmonics, a largely analytical solution of the Poisson problem can be employed. For a practical implementation, the expansion must be appropriately truncated. With this spectral solver we are able to efficiently solve the Poisson equation in a kinetic plasma simulation without the need of introducing a spatial discretization.

  19. Benchmarking ICRF Full-wave Solvers for ITER

    SciTech Connect

    R. V. Budny, L. Berry, R. Bilato, P. Bonoli, M. Brambilla, R. J. Dumont, A. Fukuyama, R. Harvey, E. F. Jaeger, K. Indireshkumar, E. Lerche, D. McCune, C. K. Phillips, V. Vdovin, J. Wright, and members of the ITPA-IOS

    2011-01-06

    Abstract 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.

  20. A functional implementation of the Jacobi eigen-solver

    SciTech Connect

    Boehm, A.P.W.; Hiromoto, R.E.

    1993-02-01

    In this paper, we describe the systematic development of two implementations of the Jacobi eigen-solver and give performance results for the MIT/Motorola Monsoon dataflow machine. Our study is carried out using MINT, the MIT Monsoon simulator. The design of these implementations follows from the mathematics of the Jacobi method, and not from a translation of an existing sequential code. The functional semantics with respect to array updates, which cause excessive array copying, has lead us to a new implementation of a parallel ``group-rotations`` algorithm first described by Sameh. Our version of this algorithm requires 0(n{sup 3}) operations, whereas Sameh`s original version requires 0(n{sup 4}) operations. The implementations are programmed in the language Id, and although Id has non-functional features, we have restricted the development of our eigen-solvers to the functional sub-set of the language.

  1. A functional implementation of the Jacobi eigen-solver

    SciTech Connect

    Boehm, A.P.W. . Dept. of Computer Science); Hiromoto, R.E. )

    1993-01-01

    In this paper, we describe the systematic development of two implementations of the Jacobi eigen-solver and give performance results for the MIT/Motorola Monsoon dataflow machine. Our study is carried out using MINT, the MIT Monsoon simulator. The design of these implementations follows from the mathematics of the Jacobi method, and not from a translation of an existing sequential code. The functional semantics with respect to array updates, which cause excessive array copying, has lead us to a new implementation of a parallel group-rotations'' algorithm first described by Sameh. Our version of this algorithm requires 0(n[sup 3]) operations, whereas Sameh's original version requires 0(n[sup 4]) operations. The implementations are programmed in the language Id, and although Id has non-functional features, we have restricted the development of our eigen-solvers to the functional sub-set of the language.

  2. LDRD report : parallel repartitioning for optimal solver performance.

    SciTech Connect

    Heaphy, Robert; Devine, Karen Dragon; Preis, Robert; Hendrickson, Bruce Alan; Heroux, Michael Allen; Boman, Erik Gunnar

    2004-02-01

    We have developed infrastructure, utilities and partitioning methods to improve data partitioning in linear solvers and preconditioners. Our efforts included incorporation of data repartitioning capabilities from the Zoltan toolkit into the Trilinos solver framework, (allowing dynamic repartitioning of Trilinos matrices); implementation of efficient distributed data directories and unstructured communication utilities in Zoltan and Trilinos; development of a new multi-constraint geometric partitioning algorithm (which can generate one decomposition that is good with respect to multiple criteria); and research into hypergraph partitioning algorithms (which provide up to 56% reduction of communication volume compared to graph partitioning for a number of emerging applications). This report includes descriptions of the infrastructure and algorithms developed, along with results demonstrating the effectiveness of our approaches.

  3. On improving linear solver performance: a block variant of GMRES

    SciTech Connect

    Baker, A H; Dennis, J M; Jessup, E R

    2004-05-10

    The increasing gap between processor performance and memory access time warrants the re-examination of data movement in iterative linear solver algorithms. For this reason, we explore and establish the feasibility of modifying a standard iterative linear solver algorithm in a manner that reduces the movement of data through memory. In particular, we present an alternative to the restarted GMRES algorithm for solving a single right-hand side linear system Ax = b based on solving the block linear system AX = B. Algorithm performance, i.e. time to solution, is improved by using the matrix A in operations on groups of vectors. Experimental results demonstrate the importance of implementation choices on data movement as well as the effectiveness of the new method on a variety of problems from different application areas.

  4. A Nonlinear Modal Aeroelastic Solver for FUN3D

    NASA Technical Reports Server (NTRS)

    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.

  5. Scalable Out-of-Core Solvers on Xeon Phi Cluster

    SciTech Connect

    D'Azevedo, Ed F; Chan, Ki Shing; Su, Shiquan; Wong, Kwai

    2015-01-01

    This paper documents the implementation of a distributive out-of-core (OOC) solver for performing LU and Cholesky factorizations of a large dense matrix on clusters of many-core programmable co-processors. The out-of- core algorithm combines both the left-looking and right-looking schemes aimed to minimize the movement of data between the CPU host and the co-processor, optimizing data locality as well as computing throughput. The OOC solver is built to align with the format of the ScaLAPACK software library, making it readily portable to any existing codes using ScaLAPACK. A runtime analysis conducted on Beacon (an Intel Xeon plus Intel Xeon Phi cluster which composed of 48 nodes of multi-core CPU and MIC) at the Na- tional Institute for Computational Sciences is presented. Comparison of the performance on the Intel Xeon Phi and GPU clusters are also provided.

  6. Brittle Solvers: Lessons and insights into effective solvers for visco-plasticity in geodynamics

    NASA Astrophysics Data System (ADS)

    Spiegelman, M. W.; May, D.; Wilson, C. R.

    2014-12-01

    Plasticity/Fracture and rock failure are essential ingredients in geodynamic models as terrestrial rocks do not possess an infinite yield strength. Numerous physical mechanisms have been proposed to limit the strength of rocks, including low temperature plasticity and brittle fracture. While ductile and creep behavior of rocks at depth is largely accepted, the constitutive relations associated with brittle failure, or shear localisation, are more controversial. Nevertheless, there are really only a few macroscopic constitutive laws for visco-plasticity that are regularly used in geodynamics models. Independent of derivation, all of these can be cast as simple effective viscosities which act as stress limiters with different choices for yield surfaces; the most common being a von Mises (constant yield stress) or Drucker-Prager (pressure dependent yield-stress) criterion. The choice of plasticity model, however, can have significant consequences for the degree of non-linearity in a problem and the choice and efficiency of non-linear solvers. Here we describe a series of simplified 2 and 3-D model problems to elucidate several issues associated with obtaining accurate description and solution of visco-plastic problems. We demonstrate that1) Picard/Successive substitution schemes for solution of the non-linear problems can often stall at large values of the non-linear residual, thus producing spurious solutions2) Combined Picard/Newton schemes can be effective for a range of plasticity models, however, they can produce serious convergence problems for strongly pressure dependent plasticity models such as Drucker-Prager.3) Nevertheless, full Drucker-Prager may not be the plasticity model of choice for strong materials as the dynamic pressures produced in these layers can develop pathological behavior with Drucker-Prager, leading to stress strengthening rather than stress weakening behavior.4) In general, for any incompressible Stoke's problem, it is highly advisable to

  7. Advanced 3D Poisson solvers and particle-in-cell methods for accelerator modeling

    NASA Astrophysics Data System (ADS)

    Serafini, David B.; McCorquodale, Peter; Colella, Phillip

    2005-01-01

    We seek to improve on the conventional FFT-based algorithms for solving the Poisson equation with infinite-domain (open) boundary conditions for large problems in accelerator modeling and related areas. In particular, improvements in both accuracy and performance are possible by combining several technologies: the method of local corrections (MLC); the James algorithm; and adaptive mesh refinement (AMR). The MLC enables the parallelization (by domain decomposition) of problems with large domains and many grid points. This improves on the FFT-based Poisson solvers typically used as it doesn't require the all-to-all communication pattern that parallel 3d FFT algorithms require, which tends to be a performance bottleneck on current (and foreseeable) parallel computers. In initial tests, good scalability up to 1000 processors has been demonstrated for our new MLC solver. An essential component of our approach is a new version of the James algorithm for infinite-domain boundary conditions for the case of three dimensions. By using a simplified version of the fast multipole method in the boundary-to-boundary potential calculation, we improve on the performance of the Hockney algorithm typically used by reducing the number of grid points by a factor of 8, and the CPU costs by a factor of 3. This is particularly important for large problems where computer memory limits are a consideration. The MLC allows for the use of adaptive mesh refinement, which reduces the number of grid points and increases the accuracy in the Poisson solution. This improves on the uniform grid methods typically used in PIC codes, particularly in beam problems where the halo is large. Also, the number of particles per cell can be controlled more closely with adaptivity than with a uniform grid. To use AMR with particles is more complicated than using uniform grids. It affects depositing particles on the non-uniform grid, reassigning particles when the adaptive grid changes and maintaining the load

  8. Scaling Algebraic Multigrid Solvers: On the Road to Exascale

    SciTech Connect

    Baker, A H; Falgout, R D; Gamblin, T; Kolev, T; Schulz, M; Yang, U M

    2010-12-12

    Algebraic Multigrid (AMG) solvers are an essential component of many large-scale scientific simulation codes. Their continued numerical scalability and efficient implementation is critical for preparing these codes for exascale. Our experiences on modern multi-core machines show that significant challenges must be addressed for AMG to perform well on such machines. We discuss our experiences and describe the techniques we have used to overcome scalability challenges for AMG on hybrid architectures in preparation for exascale.

  9. A contribution to the great Riemann solver debate

    NASA Technical Reports Server (NTRS)

    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.

  10. An automatic ordering method for incomplete factorization iterative solvers

    SciTech Connect

    Forsyth, P.A.; Tang, W.P. . Dept. of Computer Science); D'Azevedo, E.F.D. )

    1991-01-01

    The minimum discarded fill (MDF) ordering strategy for incomplete factorization iterative solvers is developed. MDF ordering is demonstrated for several model son-symmetric problems, as well as a water-flooding simulation which uses an unstructured grid. The model problems show a three to five fold decrease in the number of iterations compared to natural orderings. Greater than twofold improvement was observed for the waterflooding simulation. 26 refs., 7 figs., 3 tabs.

  11. Menu-Driven Solver Of Linear-Programming Problems

    NASA Technical Reports Server (NTRS)

    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).

  12. NITSOL: A Newton iterative solver for nonlinear systems

    SciTech Connect

    Pernice, M.; Walker, H.F.

    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.

  13. Transonic Drag Prediction Using an Unstructured Multigrid Solver

    NASA Technical Reports Server (NTRS)

    Mavriplis, D. J.; Levy, David W.

    2001-01-01

    This paper summarizes the results obtained with the NSU-3D unstructured multigrid solver for the AIAA Drag Prediction Workshop held in Anaheim, CA, June 2001. The test case for the workshop consists of a wing-body configuration at transonic flow conditions. Flow analyses for a complete test matrix of lift coefficient values and Mach numbers at a constant Reynolds number are performed, thus producing a set of drag polars and drag rise curves which are compared with experimental data. Results were obtained independently by both authors using an identical baseline grid and different refined grids. Most cases were run in parallel on commodity cluster-type machines while the largest cases were run on an SGI Origin machine using 128 processors. The objective of this paper is to study the accuracy of the subject unstructured grid solver for predicting drag in the transonic cruise regime, to assess the efficiency of the method in terms of convergence, cpu time, and memory, and to determine the effects of grid resolution on this predictive ability and its computational efficiency. A good predictive ability is demonstrated over a wide range of conditions, although accuracy was found to degrade for cases at higher Mach numbers and lift values where increasing amounts of flow separation occur. The ability to rapidly compute large numbers of cases at varying flow conditions using an unstructured solver on inexpensive clusters of commodity computers is also demonstrated.

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

    NASA Technical Reports Server (NTRS)

    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.

  15. Dynamic mesh adaption for triangular and tetrahedral grids

    NASA Technical Reports Server (NTRS)

    Biswas, Rupak; Strawn, Roger

    1993-01-01

    The following topics are discussed: requirements for dynamic mesh adaption; linked-list data structure; edge-based data structure; adaptive-grid data structure; three types of element subdivision; mesh refinement; mesh coarsening; additional constraints for coarsening; anisotropic error indicator for edges; unstructured-grid Euler solver; inviscid 3-D wing; and mesh quality for solution-adaptive grids. The discussion is presented in viewgraph form.

  16. Parallel adaptive fluid-structure interaction simulation of explosions impacting on building structures

    SciTech Connect

    Deiterding, Ralf; Wood, Stephen L

    2013-01-01

    We pursue a level set approach to couple an Eulerian shock-capturing fluid solver with space-time refinement to an explicit solid dynamics solver for large deformations and fracture. The coupling algorithms considering recursively finer fluid time steps as well as overlapping solver updates are discussed in detail. Our ideas are implemented in the AMROC adaptive fluid solver framework and are used for effective fluid-structure coupling to the general purpose solid dynamics code DYNA3D. Beside simulations verifying the coupled fluid-structure solver and assessing its parallel scalability, the detailed structural analysis of a reinforced concrete column under blast loading and the simulation of a prototypical blast explosion in a realistic multistory building are presented.

  17. Using Analytic Techniques to Resolve Numerical Issues in a Pseudo Spectral Solver for a Black Hole Scalar Field

    NASA Astrophysics Data System (ADS)

    Munro, Eugene

    2013-12-01

    In this paper, we will solve the Hamiltonian constraint describing a curved general relativistic spacetime to find initial data describing how a black hole exists in vacuum. This has been done before by other researchers [Ansorg, 2004], and we will be adapting our own methods to an existing pseudo spectral Poisson solver [Gourgoulhon, 2001]. The need for this adaptation arises from improper numerical handling, done by pseudo spectral-methods, of a large part the Hamiltonian constraint equation due to the presence of the black hole singularity. To resolve a portion of this issue up to a given order, we will determine irregularities by executing a polynomial expansion on the Hamiltonian constraint, analytically solving the troublesome components of the equation and subtracting those out of the numerical process. This technique will increase the equation's differentiability and allow the numerical solver to run more efficiently. We will cover all the calculations needed to describe one black hole with arbitrary spin and linear momentum. Our process is easily expanded into cases with n black holes [Brandt, 1997], which we will show in chapter 2. We will implement a spherical harmonic decomposition of the black hole conformal factor, using them as basis functions by which to further expand and dissect the Hamiltonian Constraint equation. In the end, the expansion and subtraction method will be done out to the order of r4, where r is the spherical radius assuming the black hole is at the coordinate origin, making the Hamiltonian equation, which, unaltered, is a C 2 equation, become a C7 equation. Smoothing the Hamiltonian improves numerical precision, especially near the BH where the most interesting physics occurs. The method used in this paper can be further implemented to higher orders of r to yield even smoother conditions. We will test the numerical results of using this method against the existing solver that uses the publicly available Lorene numerical libraries

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

    SciTech Connect

    Fisher, A. C.; Bailey, D. S.; Kaiser, T. B.; Eder, D. C.; Gunney, B. T. N.; Masters, N. D.; Koniges, A. E.; Anderson, R. W.

    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.

  19. Robust parallel iterative solvers for linear and least-squares problems, Final Technical Report

    SciTech Connect

    Saad, Yousef

    2014-01-16

    The primary goal of this project is to study and develop robust iterative methods for solving linear systems of equations and least squares systems. The focus of the Minnesota team is on algorithms development, robustness issues, and on tests and validation of the methods on realistic problems. 1. The project begun with an investigation on how to practically update a preconditioner obtained from an ILU-type factorization, when the coefficient matrix changes. 2. We investigated strategies to improve robustness in parallel preconditioners in a specific case of a PDE with discontinuous coefficients. 3. We explored ways to adapt standard preconditioners for solving linear systems arising from the Helmholtz equation. These are often difficult linear systems to solve by iterative methods. 4. We have also worked on purely theoretical issues related to the analysis of Krylov subspace methods for linear systems. 5. We developed an effective strategy for performing ILU factorizations for the case when the matrix is highly indefinite. The strategy uses shifting in some optimal way. The method was extended to the solution of Helmholtz equations by using complex shifts, yielding very good results in many cases. 6. We addressed the difficult problem of preconditioning sparse systems of equations on GPUs. 7. A by-product of the above work is a software package consisting of an iterative solver library for GPUs based on CUDA. This was made publicly available. It was the first such library that offers complete iterative solvers for GPUs. 8. We considered another form of ILU which blends coarsening techniques from Multigrid with algebraic multilevel methods. 9. We have released a new version on our parallel solver - called pARMS [new version is version 3]. As part of this we have tested the code in complex settings - including the solution of Maxwell and Helmholtz equations and for a problem of crystal growth.10. As an application of polynomial preconditioning we considered the

  20. Multi-dimensional hybrid Fourier continuation-WENO solvers for conservation laws

    NASA Astrophysics Data System (ADS)

    Shahbazi, Khosro; Hesthaven, Jan S.; Zhu, Xueyu

    2013-11-01

    We introduce a multi-dimensional point-wise multi-domain hybrid Fourier-Continuation/WENO technique (FC-WENO) that enables high-order and non-oscillatory solution of systems of nonlinear conservation laws, and essentially dispersionless, spectral, solution away from discontinuities, as well as mild CFL constraints for explicit time stepping schemes. The hybrid scheme conjugates the expensive, shock-capturing WENO method in small regions containing discontinuities with the efficient FC method in the rest of the computational domain, yielding a highly effective overall scheme for applications with a mix of discontinuities and complex smooth structures. The smooth and discontinuous solution regions are distinguished using the multi-resolution procedure of Harten [A. Harten, Adaptive multiresolution schemes for shock computations, J. Comput. Phys. 115 (1994) 319-338]. We consider a WENO scheme of formal order nine and a FC method of order five. The accuracy, stability and efficiency of the new hybrid method for conservation laws are investigated for problems with both smooth and non-smooth solutions. The Euler equations for gas dynamics are solved for the Mach 3 and Mach 1.25 shock wave interaction with a small, plain, oblique entropy wave using the hybrid FC-WENO, the pure WENO and the hybrid central difference-WENO (CD-WENO) schemes. We demonstrate considerable computational advantages of the new FC-based method over the two alternatives. Moreover, in solving a challenging two-dimensional Richtmyer-Meshkov instability (RMI), the hybrid solver results in seven-fold speedup over the pure WENO scheme. Thanks to the multi-domain formulation of the solver, the scheme is straightforwardly implemented on parallel processors using message passing interface as well as on Graphics Processing Units (GPUs) using CUDA programming language. The performance of the solver on parallel CPUs yields almost perfect scaling, illustrating the minimal communication requirements of the multi

  1. Application of Aeroelastic Solvers Based on Navier Stokes Equations

    NASA Technical Reports Server (NTRS)

    Keith, Theo G., Jr.; Srivastava, Rakesh

    2001-01-01

    The propulsion element of the NASA Advanced Subsonic Technology (AST) initiative is directed towards increasing the overall efficiency of current aircraft engines. This effort requires an increase in the efficiency of various components, such as fans, compressors, turbines etc. Improvement in engine efficiency can be accomplished through the use of lighter materials, larger diameter fans and/or higher-pressure ratio compressors. However, each of these has the potential to result in aeroelastic problems such as flutter or forced response. To address the aeroelastic problems, the Structural Dynamics Branch of NASA Glenn has been involved in the development of numerical capabilities for analyzing the aeroelastic stability characteristics and forced response of wide chord fans, multi-stage compressors and turbines. In order to design an engine to safely perform a set of desired tasks, accurate information of the stresses on the blade during the entire cycle of blade motion is required. This requirement in turn demands that accurate knowledge of steady and unsteady blade loading is available. To obtain the steady and unsteady aerodynamic forces for the complex flows around the engine components, for the flow regimes encountered by the rotor, an advanced compressible Navier-Stokes solver is required. A finite volume based Navier-Stokes solver has been developed at Mississippi State University (MSU) for solving the flow field around multistage rotors. The focus of the current research effort, under NASA Cooperative Agreement NCC3- 596 was on developing an aeroelastic analysis code (entitled TURBO-AE) based on the Navier-Stokes solver developed by MSU. The TURBO-AE code has been developed for flutter analysis of turbomachine components and delivered to NASA and its industry partners. The code has been verified. validated and is being applied by NASA Glenn and by aircraft engine manufacturers to analyze the aeroelastic stability characteristics of modem fans, compressors

  2. Code Verification of the HIGRAD Computational Fluid Dynamics Solver

    SciTech Connect

    Van Buren, Kendra L.; Canfield, Jesse M.; Hemez, Francois M.; Sauer, Jeremy A.

    2012-05-04

    The purpose of this report is to outline code and solution verification activities applied to HIGRAD, a Computational Fluid Dynamics (CFD) solver of the compressible Navier-Stokes equations developed at the Los Alamos National Laboratory, and used to simulate various phenomena such as the propagation of wildfires and atmospheric hydrodynamics. Code verification efforts, as described in this report, are an important first step to establish the credibility of numerical simulations. They provide evidence that the mathematical formulation is properly implemented without significant mistakes that would adversely impact the application of interest. Highly accurate analytical solutions are derived for four code verification test problems that exercise different aspects of the code. These test problems are referred to as: (i) the quiet start, (ii) the passive advection, (iii) the passive diffusion, and (iv) the piston-like problem. These problems are simulated using HIGRAD with different levels of mesh discretization and the numerical solutions are compared to their analytical counterparts. In addition, the rates of convergence are estimated to verify the numerical performance of the solver. The first three test problems produce numerical approximations as expected. The fourth test problem (piston-like) indicates the extent to which the code is able to simulate a 'mild' discontinuity, which is a condition that would typically be better handled by a Lagrangian formulation. The current investigation concludes that the numerical implementation of the solver performs as expected. The quality of solutions is sufficient to provide credible simulations of fluid flows around wind turbines. The main caveat associated to these findings is the low coverage provided by these four problems, and somewhat limited verification activities. A more comprehensive evaluation of HIGRAD may be beneficial for future studies.

  3. Algorithms for parallel flow solvers on message passing architectures

    NASA Technical Reports Server (NTRS)

    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 Simple Quantum Integro-Differential Solver (SQuIDS)

    NASA Astrophysics Data System (ADS)

    Argüelles Delgado, Carlos A.; Salvado, Jordi; Weaver, Christopher N.

    2015-11-01

    Simple Quantum Integro-Differential Solver (SQuIDS) is a C++ code designed to solve semi-analytically the evolution of a set of density matrices and scalar functions. This is done efficiently by expressing all operators in an SU(N) basis. SQuIDS provides a base class from which users can derive new classes to include new non-trivial terms from the right hand sides of density matrix equations. The code was designed in the context of solving neutrino oscillation problems, but can be applied to any problem that involves solving the quantum evolution of a collection of particles with Hilbert space of dimension up to six.

  5. Object-Oriented Design for Sparse Direct Solvers

    NASA Technical Reports Server (NTRS)

    Dobrian, Florin; Kumfert, Gary; Pothen, Alex

    1999-01-01

    We discuss the object-oriented design of a software package for solving sparse, symmetric systems of equations (positive definite and indefinite) by direct methods. At the highest layers, we decouple data structure classes from algorithmic classes for flexibility. We describe the important structural and algorithmic classes in our design, and discuss the trade-offs we made for high performance. The kernels at the lower layers were optimized by hand. Our results show no performance loss from our object-oriented design, while providing flexibility, case of use, and extensibility over solvers using procedural design.

  6. FDIPS: Finite Difference Iterative Potential-field Solver

    NASA Astrophysics Data System (ADS)

    Toth, Gabor; van der Holst, Bartholomeus; Huang, Zhenguang

    2016-06-01

    FDIPS is a finite difference iterative potential-field solver that can generate the 3D potential magnetic field solution based on a magnetogram. It is offered as an alternative to the spherical harmonics approach, as when the number of spherical harmonics is increased, using the raw magnetogram data given on a grid that is uniform in the sine of the latitude coordinate can result in inaccurate and unreliable results, especially in the polar regions close to the Sun. FDIPS is written in Fortran 90 and uses the MPI library for parallel execution.

  7. Hierarchically Parallelized Constrained Nonlinear Solvers with Automated Substructuring

    NASA Technical Reports Server (NTRS)

    Padovan, Joe; Kwang, Abel

    1994-01-01

    This paper develops a parallelizable multilevel multiple constrained nonlinear equation solver. The substructuring process is automated to yield appropriately balanced partitioning of each succeeding level. Due to the generality of the procedure,_sequential, as well as partially and fully parallel environments can be handled. This includes both single and multiprocessor assignment per individual partition. Several benchmark examples are presented. These illustrate the robustness of the procedure as well as its capability to yield significant reductions in memory utilization and calculational effort due both to updating and inversion.

  8. Preconditioned CG-solvers and finite element grids

    SciTech Connect

    Bauer, R.; Selberherr, S.

    1994-12-31

    To extract parasitic capacitances in wiring structures of integrated circuits the authors developed the two- and three-dimensional finite element program SCAP (Smart Capacitance Analysis Program). The program computes the task of the electrostatic field from a solution of Poisson`s equation via finite elements and calculates the energies from which the capacitance matrix is extracted. The unknown potential vector, which has for three-dimensional applications 5000-50000 unknowns, is computed by a ICCG solver. Currently three- and six-node triangular, four- and ten-node tetrahedronal elements are supported.

  9. Reformulation of the Fourier-Bessel steady state mode solver

    NASA Astrophysics Data System (ADS)

    Gauthier, Robert C.

    2016-09-01

    The Fourier-Bessel resonator state mode solver is reformulated using Maxwell's field coupled curl equations. The matrix generating expressions are greatly simplified as well as a reduction in the number of pre-computed tables making the technique simpler to implement on a desktop computer. The reformulation maintains the theoretical equivalence of the permittivity and permeability and as such structures containing both electric and magnetic properties can be examined. Computation examples are presented for a surface nanoscale axial photonic resonator and hybrid { ε , μ } quasi-crystal resonator.

  10. High Energy Boundary Conditions for a Cartesian Mesh Euler Solver

    NASA Technical Reports Server (NTRS)

    Pandya, Shishir A.; Murman, Scott M.; Aftosmis, Michael J.

    2004-01-01

    Inlets and exhaust nozzles are often omitted or fared over in aerodynamic simulations of aircraft due to the complexities involving in the modeling of engine details such as complex geometry and flow physics. However, the assumption is often improper as inlet or plume flows have a substantial effect on vehicle aerodynamics. A tool for specifying inlet and exhaust plume conditions through the use of high-energy boundary conditions in an established inviscid flow solver is presented. The effects of the plume on the flow fields near the inlet and plume are discussed.

  11. A fast solver for the Ornstein-Zernike equations

    NASA Astrophysics Data System (ADS)

    Kelley, C. T.; Pettitt, B. Montgomery

    2004-07-01

    In this paper, we report on the design and analysis of a multilevel method for the solution of the Ornstein-Zernike Equations and related systems of integro-algebraic equations. Our approach is based on an extension of the Atkinson-Brakhage method, with Newton-GMRES used as the coarse mesh solver. We report on several numerical experiments to illustrate the effectiveness of the method. The problems chosen are related to simple short ranged fluids with continuous potentials. Speedups over traditional methods for a given accuracy are reported. The new multilevel method is roughly six times faster than Newton-GMRES and 40 times faster than Picard.

  12. Performance issues for iterative solvers in device simulation

    NASA Technical Reports Server (NTRS)

    Fan, Qing; Forsyth, P. A.; Mcmacken, J. R. F.; Tang, Wei-Pai

    1994-01-01

    Due to memory limitations, iterative methods have become the method of choice for large scale semiconductor device simulation. However, it is well known that these methods still suffer from reliability problems. The linear systems which appear in numerical simulation of semiconductor devices are notoriously ill-conditioned. In order to produce robust algorithms for practical problems, careful attention must be given to many implementation issues. This paper concentrates on strategies for developing robust preconditioners. In addition, effective data structures and convergence check issues are also discussed. These algorithms are compared with a standard direct sparse matrix solver on a variety of problems.

  13. Electrostatic PIC with adaptive Cartesian mesh

    NASA Astrophysics Data System (ADS)

    Kolobov, Vladimir; Arslanbekov, Robert

    2016-05-01

    We describe an initial implementation of an electrostatic Particle-in-Cell (ES-PIC) module with adaptive Cartesian mesh in our Unified Flow Solver framework. Challenges of PIC method with cell-based adaptive mesh refinement (AMR) are related to a decrease of the particle-per-cell number in the refined cells with a corresponding increase of the numerical noise. The developed ES-PIC solver is validated for capacitively coupled plasma, its AMR capabilities are demonstrated for simulations of streamer development during high-pressure gas breakdown. It is shown that cell-based AMR provides a convenient particle management algorithm for exponential multiplications of electrons and ions in the ionization events.

  14. A GPU-accelerated flow solver for incompressible two-phase fluid flows

    NASA Astrophysics Data System (ADS)

    Codyer, Stephen; Raessi, Mehdi; Khanna, Gaurav

    2011-11-01

    We present a numerical solver for incompressible, immiscible, two-phase fluid flows that is accelerated by using Graphics Processing Units (GPUs). The Navier-Stokes equations are solved by the projection method, which involves solving a pressure Poisson problem at each time step. A second-order discretization of the Poisson problem leads to a sparse matrix with five and seven diagonals for two- and three-dimensional simulations, respectively. Running a serial linear algebra solver on a single CPU can take 50-99.9% of the total simulation time to solve the above system for pressure. To remove this bottleneck, we utilized the large parallelization capabilities of GPUs; we developed a linear algebra solver based on the conjugate gradient iterative method (CGIM) by using CUDA 4.0 libraries and compared its performance with CUSP, an open-source, GPU library for linear algebra. Compared to running the CGIM solver on a single CPU core, for a 2D case, our GPU solver yields speedups of up to 88x in solver time and 81x overall time on a single GPU card. In 3D cases, the speedups are up to 81x (solver) and 15x (overall). Speedup is faster at higher grid resolutions and our GPU solver outperforms CUSP. Current work examines the acceleration versus a parallel CGIM CPU solver.

  15. A Riemann solver for single-phase and two-phase shallow flow models based on relaxation. Relations with Roe and VFRoe solvers

    NASA Astrophysics Data System (ADS)

    Pelanti, Marica; Bouchut, François; Mangeney, Anne

    2011-02-01

    We present a Riemann solver derived by a relaxation technique for classical single-phase shallow flow equations and for a two-phase shallow flow model describing a mixture of solid granular material and fluid. Our primary interest is the numerical approximation of this two-phase solid/fluid model, whose complexity poses numerical difficulties that cannot be efficiently addressed by existing solvers. In particular, we are concerned with ensuring a robust treatment of dry bed states. The relaxation system used by the proposed solver is formulated by introducing auxiliary variables that replace the momenta in the spatial gradients of the original model systems. The resulting relaxation solver is related to Roe solver in that its Riemann solution for the flow height and relaxation variables is formally computed as Roe's Riemann solution. The relaxation solver has the advantage of a certain degree of freedom in the specification of the wave structure through the choice of the relaxation parameters. This flexibility can be exploited to handle robustly vacuum states, which is a well known difficulty of standard Roe's method, while maintaining Roe's low diffusivity. For the single-phase model positivity of flow height is rigorously preserved. For the two-phase model positivity of volume fractions in general is not ensured, and a suitable restriction on the CFL number might be needed. Nonetheless, numerical experiments suggest that the proposed two-phase flow solver efficiently models wet/dry fronts and vacuum formation for a large range of flow conditions. As a corollary of our study, we show that for single-phase shallow flow equations the relaxation solver is formally equivalent to the VFRoe solver with conservative variables of Gallouët and Masella [T. Gallouët, J.-M. Masella, Un schéma de Godunov approché C.R. Acad. Sci. Paris, Série I, 323 (1996) 77-84]. The relaxation interpretation allows establishing positivity conditions for this VFRoe method.

  16. The fundamentals of adaptive grid movement

    NASA Technical Reports Server (NTRS)

    Eiseman, Peter R.

    1990-01-01

    Basic grid point movement schemes are studied. The schemes are referred to as adaptive grids. Weight functions and equidistribution in one dimension are treated. The specification of coefficients in the linear weight, attraction to a given grid or a curve, and evolutionary forces are considered. Curve by curve and finite volume methods are described. The temporal coupling of partial differential equations solvers and grid generators was discussed.

  17. Fast solver for systems of axisymmetric ring vortices

    NASA Astrophysics Data System (ADS)

    Strickland, James H.; Amos, Donald E.

    1992-03-01

    A method that is capable of efficient calculation of the axisymmetric flowfield produced by a large system of ring vortices is presented in this paper. The system of ring vortices can, in turn, be used to model body surfaces and wakes in incompressible unsteady axisymmetric flowfields. This method takes advantage of source-point and field-point series expansion, which enables one to make calculations for interactions between groups of vortices that are in well-separated spatial domains rather than having to consider interactions between every pair of vortices. A FORTRAN computer code, RSOLV, has been written to execute the fast solution technique. For 100 vortices in the field, there is virtually no CPU time savings with the fast solver. For 10,000 vortices in the flow, the fast solver obtains solutions in about 1-3 percent of the time required for the direct solution technique. Formulas for the self-induced velocity of discretized regions of the flowfield have been developed. Use of these formulas allows correct convection of discretized patches of vorticity in the flowfiled.

  18. An efficient chemical kinetics solver using high dimensional model representation

    SciTech Connect

    Shorter, J.A.; Ip, P.C.; Rabitz, H.A.

    1999-09-09

    A high dimensional model representation (HDMR) technique is introduced to capture the input-output behavior of chemical kinetic models. The HDMR expresses the output chemical species concentrations as a rapidly convergent hierarchical correlated function expansion in the input variables. In this paper, the input variables are taken as the species concentrations at time t{sub i} and the output is the concentrations at time t{sub i} + {delta}, where {delta} can be much larger than conventional integration time steps. A specially designed set of model runs is performed to determine the correlated functions making up the HDMR. The resultant HDMR can be used to (1) identify the key input variables acting independently or cooperatively on the output, and (2) create a high speed fully equivalent operational model (FEOM) serving to replace the original kinetic model and its differential equation solver. A demonstration of the HDMR technique is presented for stratospheric chemical kinetics. The FEOM proved to give accurate and stable chemical concentrations out to long times of many years. In addition, the FEOM was found to be orders of magnitude faster than a conventional stiff equation solver. This computational acceleration should have significance in many chemical kinetic applications.

  19. Using computer algebra and SMT solvers in algebraic biology

    NASA Astrophysics Data System (ADS)

    Pineda Osorio, Mateo

    2014-05-01

    Biologic processes are represented as Boolean networks, in a discrete time. The dynamics within these networks are approached with the help of SMT Solvers and the use of computer algebra. Software such as Maple and Z3 was used in this case. The number of stationary states for each network was calculated. The network studied here corresponds to the immune system under the effects of drastic mood changes. Mood is considered as a Boolean variable that affects the entire dynamics of the immune system, changing the Boolean satisfiability and the number of stationary states of the immune network. Results obtained show Z3's great potential as a SMT Solver. Some of these results were verified in Maple, even though it showed not to be as suitable for the problem approach. The solving code was constructed using Z3-Python and Z3-SMT-LiB. Results obtained are important in biology systems and are expected to help in the design of immune therapies. As a future line of research, more complex Boolean network representations of the immune system as well as the whole psychological apparatus are suggested.

  20. Matrix decomposition graphics processing unit solver for Poisson image editing

    NASA Astrophysics Data System (ADS)

    Lei, Zhao; Wei, Li

    2012-10-01

    In recent years, gradient-domain methods have been widely discussed in the image processing field, including seamless cloning and image stitching. These algorithms are commonly carried out by solving a large sparse linear system: the Poisson equation. However, solving the Poisson equation is a computational and memory intensive task which makes it not suitable for real-time image editing. A new matrix decomposition graphics processing unit (GPU) solver (MDGS) is proposed to settle the problem. A matrix decomposition method is used to distribute the work among GPU threads, so that MDGS will take full advantage of the computing power of current GPUs. Additionally, MDGS is a hybrid solver (combines both the direct and iterative techniques) and has two-level architecture. These enable MDGS to generate identical solutions with those of the common Poisson methods and achieve high convergence rate in most cases. This approach is advantageous in terms of parallelizability, enabling real-time image processing, low memory-taken and extensive applications.

  1. Agglomeration Multigrid for an Unstructured-Grid Flow Solver

    NASA Technical Reports Server (NTRS)

    Frink, Neal; Pandya, Mohagna J.

    2004-01-01

    An agglomeration multigrid scheme has been implemented into the sequential version of the NASA code USM3Dns, tetrahedral cell-centered finite volume Euler/Navier-Stokes flow solver. Efficiency and robustness of the multigrid-enhanced flow solver have been assessed for three configurations assuming an inviscid flow and one configuration assuming a viscous fully turbulent flow. The inviscid studies include a transonic flow over the ONERA M6 wing and a generic business jet with flow-through nacelles and a low subsonic flow over a high-lift trapezoidal wing. The viscous case includes a fully turbulent flow over the RAE 2822 rectangular wing. The multigrid solutions converged with 12%-33% of the Central Processing Unit (CPU) time required by the solutions obtained without multigrid. For all of the inviscid cases, multigrid in conjunction with an explicit time-stepping scheme performed the best with regard to the run time memory and CPU time requirements. However, for the viscous case multigrid had to be used with an implicit backward Euler time-stepping scheme that increased the run time memory requirement by 22% as compared to the run made without multigrid.

  2. Assessent of elliptic solvers for the pressure Poisson equation

    NASA Astrophysics Data System (ADS)

    Strodtbeck, J. P.; Polly, J. B.; McDonough, J. M.

    2008-11-01

    It is well known that as much as 80% of the total arithmetic needed for a solution of the incompressible Navier--Stokes equations can be expended for solving the pressure Poisson equation, and this has long been one of the prime motivations for study of elliptic solvers. In recent years various Krylov-subspace methods have begun to receive wide use because of their rapid convergence rates and automatic generation of iteration parameters. However, it is actually total floating-point arithmetic operations that must be of concern when selecting a solver for CFD, and not simply required number of iterations. In the present study we recast speed of convergence for typical CFD pressure Poisson problems in terms of CPU time spent on floating-point arithmetic and demonstrate that in many cases simple successive-overrelaxation (SOR) methods are as effective as some of the popular Krylov-subspace techniques such as BiCGStab(l) provided optimal SOR iteration parameters are employed; furthermore, SOR procedures require significantly less memory. We then describe some techniques for automatically predicting optimal SOR parameters.

  3. User documentation for PVODE, an ODE solver for parallel computers

    SciTech Connect

    Hindmarsh, A.C., LLNL

    1998-05-01

    PVODE is a general purpose ordinary differential equation (ODE) solver for stiff and nonstiff ODES It is based on CVODE [5] [6], which is written in ANSI- standard C PVODE uses MPI (Message-Passing Interface) [8] and a revised version of the vector module in CVODE to achieve parallelism and portability PVODE is intended for the SPMD (Single Program Multiple Data) environment with distributed memory, in which all vectors are identically distributed across processors In particular, the vector module is designed to help the user assign a contiguous segment of a given vector to each of the processors for parallel computation The idea is for each processor to solve a certain fixed subset of the ODES To better understand PVODE, we first need to understand CVODE and its historical background The ODE solver CVODE, which was written by Cohen and Hindmarsh, combines features of two earlier Fortran codes, VODE [l] and VODPK [3] Those two codes were written by Brown, Byrne, and Hindmarsh. Both use variable-coefficient multi-step integration methods, and address both stiff and nonstiff systems (Stiffness is defined as the presence of one or more very small damping time constants ) VODE uses direct linear algebraic techniques to solve the underlying banded or dense linear systems of equations in conjunction with a modified Newton method in the stiff ODE case On the other hand, VODPK uses a preconditioned Krylov iterative method [2] to solve the underlying linear system User-supplied preconditioners directly address the dominant source of stiffness Consequently, CVODE implements both the direct and iterative methods Currently, with regard to the nonlinear and linear system solution, PVODE has three method options available. functional iteration, Newton iteration with a diagonal approximate Jacobian, and Newton iteration with the iterative method SPGMR (Scaled Preconditioned Generalized Minimal Residual method) Both CVODE and PVODE are written in such a way that other linear

  4. Solving delay differential equations in S-ADAPT by method of steps.

    PubMed

    Bauer, Robert J; Mo, Gary; Krzyzanski, Wojciech

    2013-09-01

    S-ADAPT is a version of the ADAPT program that contains additional simulation and optimization abilities such as parametric population analysis. S-ADAPT utilizes LSODA to solve ordinary differential equations (ODEs), an algorithm designed for large dimension non-stiff and stiff problems. However, S-ADAPT does not have a solver for delay differential equations (DDEs). Our objective was to implement in S-ADAPT a DDE solver using the methods of steps. The method of steps allows one to solve virtually any DDE system by transforming it to an ODE system. The solver was validated for scalar linear DDEs with one delay and bolus and infusion inputs for which explicit analytic solutions were derived. Solutions of nonlinear DDE problems coded in S-ADAPT were validated by comparing them with ones obtained by the MATLAB DDE solver dde23. The estimation of parameters was tested on the MATLB simulated population pharmacodynamics data. The comparison of S-ADAPT generated solutions for DDE problems with the explicit solutions as well as MATLAB produced solutions which agreed to at least 7 significant digits. The population parameter estimates from using importance sampling expectation-maximization in S-ADAPT agreed with ones used to generate the data. PMID:23810514

  5. The adaptive-loop-gain adaptive-scale CLEAN deconvolution of radio interferometric images

    NASA Astrophysics Data System (ADS)

    Zhang, L.; Zhang, M.; Liu, X.

    2016-05-01

    CLEAN algorithms are a class of deconvolution solvers which are widely used to remove the effect of the telescope Point Spread Function (PSF). Loop gain is one important parameter in CLEAN algorithms. Currently the parameter is fixed during deconvolution, which restricts the performance of CLEAN algorithms. In this paper, we propose a new deconvolution algorithm with an adaptive loop gain scheme, which is referred to as the adaptive-loop-gain adaptive-scale CLEAN (Algas-Clean) algorithm. The test results show that the new algorithm can give a more accurate model with faster convergence.

  6. Multithreaded Model for Dynamic Load Balancing Parallel Adaptive PDE Computations

    NASA Technical Reports Server (NTRS)

    Chrisochoides, Nikos

    1995-01-01

    We present a multithreaded model for the dynamic load-balancing of numerical, adaptive computations required for the solution of Partial Differential Equations (PDE's) on multiprocessors. Multithreading is used as a means of exploring concurrency in the processor level in order to tolerate synchronization costs inherent to traditional (non-threaded) parallel adaptive PDE solvers. Our preliminary analysis for parallel, adaptive PDE solvers indicates that multithreading can be used an a mechanism to mask overheads required for the dynamic balancing of processor workloads with computations required for the actual numerical solution of the PDE's. Also, multithreading can simplify the implementation of dynamic load-balancing algorithms, a task that is very difficult for traditional data parallel adaptive PDE computations. Unfortunately, multithreading does not always simplify program complexity, often makes code re-usability not an easy task, and increases software complexity.

  7. Interactive visualization of volumetric white matter connectivity in DT-MRI using a parallel-hardware Hamilton-Jacobi solver.

    PubMed

    Jeong, Won-Ki; Fletcher, P Thomas; Tao, Ran; Whitaker, Ross

    2007-01-01

    In this paper we present a method to compute and visualize volumetric white matter connectivity in diffusion tensor magnetic resonance imaging (DT-MRI) using a Hamilton-Jacobi (H-J) solver on the GPU (Graphics Processing Unit). Paths through the volume are assigned costs that are lower if they are consistent with the preferred diffusion directions. The proposed method finds a set of voxels in the DTI volume that contain paths between two regions whose costs are within a threshold of the optimal path. The result is a volumetric optimal path analysis, which is driven by clinical and scientific questions relating to the connectivity between various known anatomical regions of the brain. To solve the minimal path problem quickly, we introduce a novel numerical algorithm for solving H-J equations, which we call the Fast Iterative Method (FIM). This algorithm is well-adapted to parallel architectures, and we present a GPU-based implementation, which runs roughly 50-100 times faster than traditional CPU-based solvers for anisotropic H-J equations. The proposed system allows users to freely change the endpoints of interesting pathways and to visualize the optimal volumetric path between them at an interactive rate. We demonstrate the proposed method on some synthetic and real DT-MRI datasets and compare the performance with existing methods. PMID:17968100

  8. Mesh type tradeoffs in 2D hydrodynamic modeling of flooding with a Godunov-based flow solver

    NASA Astrophysics Data System (ADS)

    Kim, Byunghyun; Sanders, Brett F.; Schubert, Jochen E.; Famiglietti, James S.

    2014-06-01

    The effect of mesh type on the accuracy and computational demands of a two-dimensional Godunov-type flood inundation model is critically examined. Cartesian grids, constrained and unconstrained triangular grids, constrained quadrilateral grids, and mixed meshes are considered, with and without local time stepping (LTS), to determine the approach that maximizes computational efficiency defined as accuracy relative to computational effort. A mixed-mesh numerical scheme is introduced so all grids are processed by the same solver. Analysis focuses on a wide range of dam-break type test cases, where Godunov-type flood models have proven very successful. Results show that different mesh types excel under different circumstances. Cartesian grids are 2-3 times more efficient with relatively simple terrain features such as rectilinear channels that call for a uniform grid resolution, while unstructured grids are about twice as efficient in complex domains with irregular terrain features that call for localized refinements. The superior efficiency of locally refined, unstructured grids in complex terrain is attributable to LTS; the locally refined unstructured grid becomes less efficient using global time stepping. These results point to mesh-type tradeoffs that should be considered in flood modeling applications. A mixed mesh model formulation with LTS is recommended as a general purpose solver because the mesh type can be adapted to maximize computational efficiency.

  9. Adaptive mesh and algorithm refinement using direct simulation Monte Carlo

    SciTech Connect

    Garcia, A.L.; Bell, J.B.; Crutchfield, W.Y.; Alder, B.J.

    1999-09-01

    Adaptive mesh and algorithm refinement (AMAR) embeds a particle method within a continuum method at the finest level of an adaptive mesh refinement (AMR) hierarchy. The coupling between the particle region and the overlaying continuum grid is algorithmically equivalent to that between the fine and coarse levels of AMR. Direct simulation Monte Carlo (DSMC) is used as the particle algorithm embedded within a Godunov-type compressible Navier-Stokes solver. Several examples are presented and compared with purely continuum calculations.

  10. A block iterative LU solver for weakly coupled linear systems. [in fluid dynamics equations

    NASA Technical Reports Server (NTRS)

    Cooke, C. H.

    1977-01-01

    A hybrid technique, called the block iterative LU solver, is proposed for solving the linear equations resulting from a finite element numerical analysis of certain fluid dynamics problems where the equations are weakly coupled between distinct sets of variables. Either the block Jacobi iterative method or the block Gauss-Seidel iterative solver is combined with LU decomposition.

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

    SciTech Connect

    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.

  12. Integration of a Multigrid ODE solver into an open medical simulation framework.

    PubMed

    Wu, Xunlei; Yao, Jianhua; Enquobahrie, Andinet; Lee, Huai-Ping; Audette, Michel A

    2012-01-01

    In this paper, we present the implementation of a Multigrid ODE solver in SOFA framework. By combining the stability advantage of coarse meshes and the transient detail preserving virtue of fine meshes, Multigrid ODE solver computes more efficiently than classic ODE solvers based on a single level discretization. With the ever wider adoption of the SOFA framework in many surgical simulation projects, introducing this Multigrid ODE solver into SOFA's pool of ODE solvers shall benefit the entire community. This contribution potentially has broad ramifications in the surgical simulation research community, given that in a single-resolution system, a constitutively realistic interactive tissue response, which presupposes large elements, is in direct conflict with the need to represent clinically relevant critical tissues in the simulation, which are typically be comprised of small elements. PMID:23366578

  13. High-performance equation solvers and their impact on finite element analysis

    NASA Technical Reports Server (NTRS)

    Poole, Eugene L.; Knight, Norman F., Jr.; Davis, D. Dale, Jr.

    1990-01-01

    The role of equation solvers in modern structural analysis software is described. Direct and iterative equation solvers which exploit vectorization on modern high-performance computer systems are described and compared. The direct solvers are two Cholesky factorization methods. The first method utilizes a novel variable-band data storage format to achieve very high computation rates and the second method uses a sparse data storage format designed to reduce the number of operations. The iterative solvers are preconditioned conjugate gradient methods. Two different preconditioners are included; the first uses a diagonal matrix storage scheme to achieve high computation rates and the second requires a sparse data storage scheme and converges to the solution in fewer iterations that the first. The impact of using all of the equation solvers in a common structural analysis software system is demonstrated by solving several representative structural analysis problems.

  14. A High-Order Direct Solver for Helmholtz Equations with Neumann Boundary Conditions

    NASA Technical Reports Server (NTRS)

    Sun, Xian-He; Zhuang, Yu

    1997-01-01

    In this study, a compact finite-difference discretization is first developed for Helmholtz equations on rectangular domains. Special treatments are then introduced for Neumann and Neumann-Dirichlet boundary conditions to achieve accuracy and separability. Finally, a Fast Fourier Transform (FFT) based technique is used to yield a fast direct solver. Analytical and experimental results show this newly proposed solver is comparable to the conventional second-order elliptic solver when accuracy is not a primary concern, and is significantly faster than that of the conventional solver if a highly accurate solution is required. In addition, this newly proposed fourth order Helmholtz solver is parallel in nature. It is readily available for parallel and distributed computers. The compact scheme introduced in this study is likely extendible for sixth-order accurate algorithms and for more general elliptic equations.

  15. Diffusion of Zonal Variables Using Node-Centered Diffusion Solver

    SciTech Connect

    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.

  16. Accurate derivative evaluation for any Grad-Shafranov solver

    NASA Astrophysics Data System (ADS)

    Ricketson, L. F.; Cerfon, A. J.; Rachh, M.; Freidberg, J. P.

    2016-01-01

    We present a numerical scheme that can be combined with any fixed boundary finite element based Poisson or Grad-Shafranov solver to compute the first and second partial derivatives of the solution to these equations with the same order of convergence as the solution itself. At the heart of our scheme is an efficient and accurate computation of the Dirichlet to Neumann map through the evaluation of a singular volume integral and the solution to a Fredholm integral equation of the second kind. Our numerical method is particularly useful for magnetic confinement fusion simulations, since it allows the evaluation of quantities such as the magnetic field, the parallel current density and the magnetic curvature with much higher accuracy than has been previously feasible on the affordable coarse grids that are usually implemented.

  17. Perturbative forward solver software for small localized fluorophores in tissue

    PubMed Central

    Martelli, F.; Bianco, S. Del; Di Ninni, P.

    2011-01-01

    In this paper a forward solver software for the time domain and the CW domain based on the Born approximation for simulating the effect of small localized fluorophores embedded in a non-fluorescent biological tissue is proposed. The fluorescence emission is treated with a mathematical model that describes the migration of photons from the source to the fluorophore and of emitted fluorescent photons from the fluorophore to the detector for all those geometries for which Green’s functions are available. Subroutines written in FORTRAN that can be used for calculating the fluorescent signal for the infinite medium and for the slab are provided with a linked file. With these subroutines, quantities such as reflectance, transmittance, and fluence rate can be calculated. PMID:22254165

  18. Perturbative forward solver software for small localized fluorophores in tissue.

    PubMed

    Martelli, F; Del Bianco, S; Di Ninni, P

    2012-01-01

    In this paper a forward solver software for the time domain and the CW domain based on the Born approximation for simulating the effect of small localized fluorophores embedded in a non-fluorescent biological tissue is proposed. The fluorescence emission is treated with a mathematical model that describes the migration of photons from the source to the fluorophore and of emitted fluorescent photons from the fluorophore to the detector for all those geometries for which Green's functions are available. Subroutines written in FORTRAN that can be used for calculating the fluorescent signal for the infinite medium and for the slab are provided with a linked file. With these subroutines, quantities such as reflectance, transmittance, and fluence rate can be calculated. PMID:22254165

  19. Using parallel banded linear system solvers in generalized eigenvalue problems

    NASA Technical Reports Server (NTRS)

    Zhang, Hong; Moss, William F.

    1993-01-01

    Subspace iteration is a reliable and cost effective method for solving positive definite banded symmetric generalized eigenproblems, especially in the case of large scale problems. This paper discusses an algorithm that makes use of two parallel banded solvers in subspace iteration. A shift is introduced to decompose the banded linear systems into relatively independent subsystems and to accelerate the iterations. With this shift, an eigenproblem is mapped efficiently into the memories of a multiprocessor and a high speed-up is obtained for parallel implementations. An optimal shift is a shift that balances total computation and communication costs. Under certain conditions, we show how to estimate an optimal shift analytically using the decay rate for the inverse of a banded matrix, and how to improve this estimate. Computational results on iPSC/2 and iPSC/860 multiprocessors are presented.

  20. A fast elliptic solver for simply connected domains

    NASA Astrophysics Data System (ADS)

    Kamgnia, E.; Sameh, A.

    1989-08-01

    We present a fast method for solving the Laplace, Poisson, and the Helmholtz equations on two-dimensional simply connected regions with smooth curved boundaries. The region is first mapped onto the unit disk, using a conformal transformation. The transformed equations are then solved on the unit disk, using mainly Rapid Elliptic Solvers (RES). The construction of the mapping itself gives rise to large linear systems of equations in whose solution RES play a major role. Our numerical experiments on the Alliant FX/8 and one CPU of the Cray X-MP/48 indicate that the scheme presented here is suitable for parallel and vector machines, respectively. Our scheme is efficient on any architecture which supports powerful fast Fourier transforms.

  1. Towards a fully automated eclipsing binary solver for Gaia

    NASA Astrophysics Data System (ADS)

    Tingley, Brandon; Sadowski, Gilles; Siopis, Christos

    2009-02-01

    Gaia, an ESA cornerstone mission, will obtain of the order of 100 high-precision photometric observations and lower precision radial velocity measurements over five years for around a billion stars several hundred thousand of which will be eclipsing binaries. In order to extract the characteristics of these systems, a fully automated code must be available. During the process of this development, two tools that may be of use to the transit community have emerged: a very fast, simple, detached eclipsing binary simulator/solver based on a new approach and an interacting eclipsing binary simulator with most of the features of the Wilson-Devinney and Nightfall codes, but fully documented and written in easy-to-follow and highly portable Java. Currently undergoing development and testing, this code includes an intuitive graphical interface and an optimizer for the estimation of the physical parameters of the system.

  2. Extending the QUDA Library with the eigCG Solver

    SciTech Connect

    Strelchenko, Alexei; Stathopoulos, Andreas

    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

  3. A Navier-Stokes solver for turbomachinery applications

    SciTech Connect

    Arnone, A.; Swanson, R.C. )

    1993-04-01

    A computer code for solving the Reynolds-averaged full Navier-Stokes equations has been developed and applied using H- and C-type grids. The Baldwin-Lomax eddy-viscosity model is used for turbulence closure. The integration in time is based on an explicit four-stage Runge-Kutta scheme. Local time stepping, variable coefficient implicit residual smoothing, and a full multigrid method have been implemented to accelerate steady-state calculations. A grid independence analysis is presented for a transonic rotor blade. Comparisons with experimental data show that the code is an accurate viscous solver and can give very good blade-to-blade predictions for engineering applications.

  4. A comparison of solver performance for complex gastric electrophysiology models.

    PubMed

    Sathar, Shameer; Cheng, Leo K; Trew, Mark L

    2015-08-01

    Computational techniques for solving systems of equations arising in gastric electrophysiology have not been studied for efficient solution process. We present a computationally challenging problem of simulating gastric electrophysiology in anatomically realistic stomach geometries with multiple intracellular and extracellular domains. The multiscale nature of the problem and mesh resolution required to capture geometric and functional features necessitates efficient solution methods if the problem is to be tractable. In this study, we investigated and compared several parallel preconditioners for the linear systems arising from tetrahedral discretisation of electrically isotropic and anisotropic problems, with and without stimuli. The results showed that the isotropic problem was computationally less challenging than the anisotropic problem and that the application of extracellular stimuli increased workload considerably. Preconditioning based on block Jacobi and algebraic multigrid solvers were found to have the best overall solution times and least iteration counts, respectively. The algebraic multigrid preconditioner would be expected to perform better on large problems. PMID:26736543

  5. Status Of The UPS Space-Marching Flow Solver

    NASA Technical Reports Server (NTRS)

    Lawerence, Scott L.; VanDalsem, William (Technical Monitor)

    1995-01-01

    The status of the three-dimensional parabolized Navier-Stokes solver UPS is described. The UPS code, initiated at NASA Ames Research Center in 1986, continues to develop and evolve through application to supersonic and hypersonic flow fields. Hypersonic applications have motivated enhancement of the physical modeling capabilities of the code, specifically real gas modeling, boundary conditions, and turbulence and transition modeling. The UPS code has also been modified to enhance robustness and efficiency in order to be practically used in concert with an optimization code for supersonic transport design. These developments are briefly described along with some relevant results for generic test problems obtained during verification of the enhancements. Included developments and results have previously been published and widely disseminated domestically.

  6. Workload Characterization of CFD Applications Using Partial Differential Equation Solvers

    NASA Technical Reports Server (NTRS)

    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.

  7. A New Equation Solver for Modeling Turbulent Flow in Coupled Matrix-Conduit Flow Models.

    PubMed

    Hubinger, Bernhard; Birk, Steffen; Hergarten, Stefan

    2016-07-01

    Karst aquifers represent dual flow systems consisting of a highly conductive conduit system embedded in a less permeable rock matrix. Hybrid models iteratively coupling both flow systems generally consume much time, especially because of the nonlinearity of turbulent conduit flow. To reduce calculation times compared to those of existing approaches, a new iterative equation solver for the conduit system is developed based on an approximated Newton-Raphson expression and a Gauß-Seidel or successive over-relaxation scheme with a single iteration step at the innermost level. It is implemented and tested in the research code CAVE but should be easily adaptable to similar models such as the Conduit Flow Process for MODFLOW-2005. It substantially reduces the computational effort as demonstrated by steady-state benchmark scenarios as well as by transient karst genesis simulations. Water balance errors are found to be acceptable in most of the test cases. However, the performance and accuracy may deteriorate under unfavorable conditions such as sudden, strong changes of the flow field at some stages of the karst genesis simulations. PMID:26821785

  8. A fast solver for systems of axisymmetric ring vortices

    NASA Astrophysics Data System (ADS)

    Strickland, James H.; Amos, Donald E.

    1990-09-01

    A method which is capable of efficient calculation of the axisymmetric flow field produced by a large system of ring vortices is presented in this report. The system of ring vortices can, in turn, be used to model body surfaces and wakes in incompressible unsteady axisymmetric flow fields. This method takes advantage of source point and field point series expansions which enables one to make calculations for interactions between groups of vortices which are in well separated spatial domains rather than having to consider interactions between every pair of vortices. In this work, series expansions for the stream function of the ring vortex system are obtained. Such expansions explicitly contain the radial and axial velocity components. A FORTRAN computer code RSOLV has been written to execute the fast solution technique to calculate the stream function and the axial and radial velocity components at points in the flow field. Test cases have been run to optimize the code and to benchmark the truncation errors and CPU time savings associated with the method. Non-dimensional truncation errors for the stream function and total velocity field are on the order of 5 times 10(exp -5) and 3 times 10(exp -3) respectively. Single precision accuracy produces errors in these quantities up to about 1 times 10(exp -5). For 100 vortices in the field, there is virtually no CPU time savings with the fast solver. For 10,000 vortices in the flow, the fast solver obtains solutions in about 1 to 3 percent of the time required for the direct solution technique. Simulations of vortices with square and circular cores were run in order to obtain expressions for the self-induced velocities of such vortices.

  9. Accuracy and Efficiency in Fixed-Point Neural ODE Solvers.

    PubMed

    Hopkins, Michael; Furber, Steve

    2015-10-01

    Simulation of neural behavior on digital architectures often requires the solution of ordinary differential equations (ODEs) at each step of the simulation. For some neural models, this is a significant computational burden, so efficiency is important. Accuracy is also relevant because solutions can be sensitive to model parameterization and time step. These issues are emphasized on fixed-point processors like the ARM unit used in the SpiNNaker architecture. Using the Izhikevich neural model as an example, we explore some solution methods, showing how specific techniques can be used to find balanced solutions. We have investigated a number of important and related issues, such as introducing explicit solver reduction (ESR) for merging an explicit ODE solver and autonomous ODE into one algebraic formula, with benefits for both accuracy and speed; a simple, efficient mechanism for cancelling the cumulative lag in state variables caused by threshold crossing between time steps; an exact result for the membrane potential of the Izhikevich model with the other state variable held fixed. Parametric variations of the Izhikevich neuron show both similarities and differences in terms of algorithms and arithmetic types that perform well, making an overall best solution challenging to identify, but we show that particular cases can be improved significantly using the techniques described. Using a 1 ms simulation time step and 32-bit fixed-point arithmetic to promote real-time performance, one of the second-order Runge-Kutta methods looks to be the best compromise; Midpoint for speed or Trapezoid for accuracy. SpiNNaker offers an unusual combination of low energy use and real-time performance, so some compromises on accuracy might be expected. However, with a careful choice of approach, results comparable to those of general-purpose systems should be possible in many realistic cases. PMID:26313605

  10. High Energy Boundary Conditions for a Cartesian Mesh Euler Solver

    NASA Technical Reports Server (NTRS)

    Pandya, Shishir; Murman, Scott; Aftosmis, Michael

    2003-01-01

    Inlets and exhaust nozzles are common place in the world of flight. Yet, many aerodynamic simulation packages do not provide a method of modelling such high energy boundaries in the flow field. For the purposes of aerodynamic simulation, inlets and exhausts are often fared over and it is assumed that the flow differences resulting from this assumption are minimal. While this is an adequate assumption for the prediction of lift, the lack of a plume behind the aircraft creates an evacuated base region thus effecting both drag and pitching moment values. In addition, the flow in the base region is often mis-predicted resulting in incorrect base drag. In order to accurately predict these quantities, a method for specifying inlet and exhaust conditions needs to be available in aerodynamic simulation packages. A method for a first approximation of a plume without accounting for chemical reactions is added to the Cartesian mesh based aerodynamic simulation package CART3D. The method consists of 3 steps. In the first step, a components approach where each triangle is assigned a component number is used. Here, a method for marking the inlet or exhaust plane triangles as separate components is discussed. In step two, the flow solver is modified to accept a reference state for the components marked inlet or exhaust. In the third step, the flow solver uses these separated components and the reference state to compute the correct flow condition at that triangle. The present method is implemented in the CART3D package which consists of a set of tools for generating a Cartesian volume mesh from a set of component triangulations. The Euler equations are solved on the resulting unstructured Cartesian mesh. The present methods is implemented in this package and its usefulness is demonstrated with two validation cases. A generic missile body is also presented to show the usefulness of the method on a real world geometry.

  11. Tightly Coupled Geodynamic Systems: Software, Implicit Solvers & Applications

    NASA Astrophysics Data System (ADS)

    May, D.; Le Pourhiet, L.; Brown, J.

    2011-12-01

    The generic term "multi-physics" is used to define physical processes which are described by a collection of partial differential equations, or "physics". Numerous processes in geodynamics fall into this category. For example, the evolution of viscous fluid flow and heat transport within the mantle (Stokes flow + energy conservation), the dynamics of melt migration (Stokes flow + Darcy flow + porosity evolution) and landscape evolution (Stokes + diffusion/advection over a surface). The development of software to numerically investigate processes that are described through the composition of different physics components are typically (a) designed for one particular set of physics and are never intended to be extended, or coupled to other processes (b) enforce that certain non-linearity's (or coupling) are explicitly removed from the system for reasons of computational efficiency, or due the lack of a robust non-linear solver (e.g. most models in the mantle convection community). We describe a software infrastructure which enables us to easily introduce new physics with minimal code modifications; tightly couple all physics without introducing splitting errors; exploit modern linear/non-linear solvers and permit the re-use of monolithic preconditioners for individual physics blocks (e.g. saddle point preconditioners for Stokes). Here we present a number of examples to illustrate the flexibility and importance of using this software infra-structure. Using the Stokes system as a prototype, we show results illustrating (i) visco-plastic shear banding experiments, (ii) how coupling Stokes flow with the evolution of the material coordinates can yield temporal stability in the free surface evolution and (iii) the discretisation error associated with decoupling Stokes equation from the heat transport equation in models of mantle convection with various rheologies.

  12. Laser engine simulation using pressure based Navier-Stokes solver

    NASA Astrophysics Data System (ADS)

    Youssef, Hazim Saad

    1994-03-01

    Analysis of the flow field in a laser engine represents a difficult computational problem involving combinations of complex physical and gas-dynamical processes. Following a brief discussion of these processes a calculation procedure using primitive variables formulation on a nonstaggered grid system is introduced. Based on this procedure, a pressure based Navier-Stokes solver (PBNS) is developed using a generalized curvilinear coordinate system. The solver is first tested in application to a subsonic compressible flow over an insulated flat plate and to a flow in an axisymmetric converging-diverging nozzle. Next, the PBNS code is used to analyze the flowfield and performance of a laser thruster. The physical/numerical model includes the geometric ray tracing for the laser beam, beam power absorption, plasma radiation losses, and plasma thermophysical and optical properties. Equilibrium hydrogen is used as a flowing gas and its properties are calculated using the Hydrogen Properties Calculation (HPC) based on the methods of statistical thermodynamics. Two thrustor configurations, two laser types (CO2 and iodide), various laser power levels, and various injection conditions are tested. The results of these tests include the temperature, pressure, velocity, and Mach number contours, as well as tables of the laser beam power absorbed, radiation losses to the thrustor walls, thrust level, and specific impulse. The maximum specific impulse obtained in these tests is 1537 sec for a CO2 laser thruster and 827 sec for an iodide laser thruster. Up to 100% power absorption can be achieved; however, radiation losses from the hot plasma are quite high disallowing a full conversion of the absorbed power into the thermal energy of the propellant. The PBNS code can be used to study the effects of various design parameters on the performance of a laser thruster and provide guidelines for the preliminary design of a laser engine.

  13. Domain decomposed preconditioners with Krylov subspace methods as subdomain solvers

    SciTech Connect

    Pernice, M.

    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.

  14. A three-dimensional fast solver for arbitrary vorton distributions

    SciTech Connect

    Strickland, J.H.; Baty, R.S.

    1994-05-01

    A method which is capable of an efficient calculation of the three-dimensional flow field produced by a large system of vortons (discretized regions of vorticity) is presented in this report. The system of vortons can, in turn, be used to model body surfaces, container boundaries, free-surfaces, plumes, jets, and wakes in unsteady three-dimensional flow fields. This method takes advantage of multipole and local series expansions which enables one to make calculations for interactions between groups of vortons which are in well-separated spatial domains rather than having to consider interactions between every pair of vortons. In this work, series expansions for the vector potential of the vorton system are obtained. From such expansions, the three components of velocity can be obtained explicitly. A Fortran computer code FAST3D has been written to calculate the vector potential and the velocity components at selected points in the flow field. In this code, the evaluation points do not have to coincide with the location of the vortons themselves. Test cases have been run to benchmark the truncation errors and CPU time savings associated with the method. Non-dimensional truncation errors for the magnitudes of the vector potential and velocity fields are on the order of 10{sup {minus}4}and 10{sup {minus}3} respectively. Single precision accuracy produces errors in these quantities of up to 10{sup {minus}5}. For less than 1,000 to 2,000 vortons in the field, there is virtually no CPU time savings with the fast solver. For 100,000 vortons in the flow, the fast solver obtains solutions in 1 % to 10% of the time required for the direct solution technique depending upon the configuration.

  15. Recent improvements to an unstructured mesh 3D Navier-Stokes solver aimed at extending the range of geometric capability

    NASA Astrophysics Data System (ADS)

    Dawes, W. N.

    This paper describes some recent improvements made to an unstructed mesh, solution-adaptive three-dimensional Navier-Stokes solver aimed at extending the range of geometric complexity which can be handled in the general context of turbomachinery. The methodology involves generation of a topologically cuboidal mesh, and then the detetion of cells which are not required to allow the formation of relatively complex geometries. This comparatively simple approach permits much of the benefits of an unstructured solution environment to be achieved with minimal complication. Solutions are presented for the highly three-dimensional flows associated with a truncated cylinder in a cross flow, a periodic array of coolant ejection holes, and the overtip leakage flow in an annular cascade of turbine blades.

  16. Implicit adaptive mesh refinement for 2D reduced resistive magnetohydrodynamics

    NASA Astrophysics Data System (ADS)

    Philip, Bobby; Chacón, Luis; Pernice, Michael

    2008-10-01

    An implicit structured adaptive mesh refinement (SAMR) solver for 2D reduced magnetohydrodynamics (MHD) is described. The time-implicit discretization is able to step over fast normal modes, while the spatial adaptivity resolves thin, dynamically evolving features. A Jacobian-free Newton-Krylov method is used for the nonlinear solver engine. For preconditioning, we have extended the optimal "physics-based" approach developed in [L. Chacón, D.A. Knoll, J.M. Finn, An implicit, nonlinear reduced resistive MHD solver, J. Comput. Phys. 178 (2002) 15-36] (which employed multigrid solver technology in the preconditioner for scalability) to SAMR grids using the well-known Fast Adaptive Composite grid (FAC) method [S. McCormick, Multilevel Adaptive Methods for Partial Differential Equations, SIAM, Philadelphia, PA, 1989]. A grid convergence study demonstrates that the solver performance is independent of the number of grid levels and only depends on the finest resolution considered, and that it scales well with grid refinement. The study of error generation and propagation in our SAMR implementation demonstrates that high-order (cubic) interpolation during regridding, combined with a robustly damping second-order temporal scheme such as BDF2, is required to minimize impact of grid errors at coarse-fine interfaces on the overall error of the computation for this MHD application. We also demonstrate that our implementation features the desired property that the overall numerical error is dependent only on the finest resolution level considered, and not on the base-grid resolution or on the number of refinement levels present during the simulation. We demonstrate the effectiveness of the tool on several challenging problems.

  17. Acceleration of FDTD mode solver by high-performance computing techniques.

    PubMed

    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. PMID:20588502

  18. GORRAM: Introducing accurate operational-speed radiative transfer Monte Carlo solvers

    NASA Astrophysics Data System (ADS)

    Buras-Schnell, Robert; Schnell, Franziska; Buras, Allan

    2016-06-01

    We present a new approach for solving the radiative transfer equation in horizontally homogeneous atmospheres. The motivation was to develop a fast yet accurate radiative transfer solver to be used in operational retrieval algorithms for next generation meteorological satellites. The core component is the program GORRAM (Generator Of Really Rapid Accurate Monte-Carlo) which generates solvers individually optimized for the intended task. These solvers consist of a Monte Carlo model capable of path recycling and a representative set of photon paths. Latter is generated using the simulated annealing technique. GORRAM automatically takes advantage of limitations on the variability of the atmosphere. Due to this optimization the number of photon paths necessary for accurate results can be reduced by several orders of magnitude. For the shown example of a forward model intended for an aerosol satellite retrieval, comparison with an exact yet slow solver shows that a precision of better than 1% can be achieved with only 36 photons. The computational time is at least an order of magnitude faster than any other type of radiative transfer solver. Merely the lookup table approach often used in satellite retrieval is faster, but on the other hand suffers from limited accuracy. This makes GORRAM-generated solvers an eligible candidate as forward model in operational-speed retrieval algorithms and data assimilation applications. GORRAM also has the potential to create fast solvers of other integrable equations.

  19. Oasis: A high-level/high-performance open source Navier-Stokes solver

    NASA Astrophysics Data System (ADS)

    Mortensen, Mikael; Valen-Sendstad, Kristian

    2015-03-01

    Oasis is a high-level/high-performance finite element Navier-Stokes solver written from scratch in Python using building blocks from the FEniCS project (fenicsproject.org). The solver is unstructured and targets large-scale applications in complex geometries on massively parallel clusters. Oasis utilizes MPI and interfaces, through FEniCS, to the linear algebra backend PETSc. Oasis advocates a high-level, programmable user interface through the creation of highly flexible Python modules for new problems. Through the high-level Python interface the user is placed in complete control of every aspect of the solver. A version of the solver, that is using piecewise linear elements for both velocity and pressure, is shown to reproduce very well the classical, spectral, turbulent channel simulations of Moser et al. (1999). The computational speed is strongly dominated by the iterative solvers provided by the linear algebra backend, which is arguably the best performance any similar implicit solver using PETSc may hope for. Higher order accuracy is also demonstrated and new solvers may be easily added within the same framework.

  20. The impact of improved sparse linear solvers on industrial engineering applications

    SciTech Connect

    Heroux, M.; 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.

  1. The effects of advection solvers on the performance of air quality models

    SciTech Connect

    Tanrikulu, S.; Odman, M.T.

    1996-12-31

    The available numerical solvers for the advection term in the chemical species conservation equation have different properties, and consequently introduce different types of errors. These errors can affect the performance of air quality models and lead to biases in model results. In this study, a large number of advection solvers have been studied and six of them were identified as having potential for use in photochemical models. The identified solvers were evaluated extensively using various numerical tests that are relevant to air quality simulations. Among the solvers evaluated, three of them showed better performance in terms of accuracy and some other characteristics such as conservation of mass and positivity. They are the solvers by Bott, Yuamartino, and Dabdub and Seinfeld. These three solvers were incorporated into the SARMAP Air Quality Model (SAQM) and the August 3-6, 1990 ozone episode in the San Joaquin Valley of California was simulated with each. A model performance analysis was conducted for each simulation using the rich air quality database of the 1990 San Joaquin Valley Air Quality Study. The results of the simulations were compared with each other and the effects of advection solvers on the performance of the model are discussed.

  2. Robust large-scale parallel nonlinear solvers for simulations.

    SciTech Connect

    Bader, Brett William; Pawlowski, Roger Patrick; Kolda, Tamara Gibson

    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 existing linear solver, which makes it simple to write

  3. Application of an unstructured grid flow solver to planes, trains and automobiles

    NASA Technical Reports Server (NTRS)

    Spragle, Gregory S.; Smith, Wayne A.; Yadlin, Yoram

    1993-01-01

    Rampant, an unstructured flow solver developed at Fluent Inc., is used to compute three-dimensional, viscous, turbulent, compressible flow fields within complex solution domains. Rampant is an explicit, finite-volume flow solver capable of computing flow fields using either triangular (2d) or tetrahedral (3d) unstructured grids. Local time stepping, implicit residual smoothing, and multigrid techniques are used to accelerate the convergence of the explicit scheme. The paper describes the Rampant flow solver and presents flow field solutions about a plane, train, and automobile.

  4. A multigrid solver for semi-implicit global shallow-water models

    NASA Technical Reports Server (NTRS)

    Barros, Saulo R. M.; Dee, Dick P.; Dickstein, Flavio

    1990-01-01

    A multigrid solver is developed for the discretized two-dimensional elliptic equation on the sphere that arises from a semiimplicit time discretization of the global shallow-water equations. Different formulations of the semiimplicit scheme result in variable-coefficient Helmholtz-type equations for which no fast direct solvers are available. The efficiency of the multigrid solver is optimal, in the sense that the total operation count is proportional to the number of unknowns. Numerical experiments using initial data derived from actual 300-mb height and wind velocity fields indicate that the present model has very good accuracy and stability properties.

  5. A new finite element and finite difference hybrid method for computing electrostatics of ionic solvated biomolecule

    NASA Astrophysics Data System (ADS)

    Ying, Jinyong; Xie, Dexuan

    2015-10-01

    The Poisson-Boltzmann equation (PBE) is one widely-used implicit solvent continuum model for calculating electrostatics of ionic solvated biomolecule. In this paper, a new finite element and finite difference hybrid method is presented to solve PBE efficiently based on a special seven-overlapped box partition with one central box containing the solute region and surrounded by six neighboring boxes. In particular, an efficient finite element solver is applied to the central box while a fast preconditioned conjugate gradient method using a multigrid V-cycle preconditioning is constructed for solving a system of finite difference equations defined on a uniform mesh of each neighboring box. Moreover, the PBE domain, the box partition, and an interface fitted tetrahedral mesh of the central box can be generated adaptively for a given PQR file of a biomolecule. This new hybrid PBE solver is programmed in C, Fortran, and Python as a software tool for predicting electrostatics of a biomolecule in a symmetric 1:1 ionic solvent. Numerical results on two test models with analytical solutions and 12 proteins validate this new software tool, and demonstrate its high performance in terms of CPU time and memory usage.

  6. Complex wet-environments in electronic-structure calculations

    NASA Astrophysics Data System (ADS)

    Fisicaro, Giuseppe; Genovese, Luigi; Andreussi, Oliviero; Marzari, Nicola; Goedecker, Stefan

    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 an applied electrochemical potentials, including complex electrostatic screening coming from the solvent. In the present work we present a solver to handle both the Generalized Poisson and the Poisson-Boltzmann equation. A preconditioned conjugate gradient (PCG) method has been implemented for the Generalized Poisson and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations. On the other hand, a self-consistent procedure enables us to solve the Poisson-Boltzmann problem. The algorithms take advantage of a preconditioning procedure based on the BigDFT Poisson solver for the standard Poisson equation. They exhibit very high accuracy and parallel efficiency, and allow different boundary conditions, including surfaces. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and it will be released as a independent program, suitable for integration in other codes. We present test calculations for large proteins to demonstrate efficiency and performances. This work was done within the PASC and NCCR MARVEL projects. Computer resources were provided by the Swiss National Supercomputing Centre (CSCS) under Project ID s499. LG acknowledges also support from the EXTMOS EU project.

  7. Verification of continuum drift kinetic equation solvers in NIMROD

    NASA Astrophysics Data System (ADS)

    Held, E. D.; Kruger, S. E.; Ji, J.-Y.; Belli, E. A.; Lyons, B. C.

    2015-03-01

    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.

  8. Incremental planning to control a blackboard-based problem solver

    NASA Technical Reports Server (NTRS)

    Durfee, E. H.; Lesser, V. R.

    1987-01-01

    To control problem solving activity, a planner must resolve uncertainty about which specific long-term goals (solutions) to pursue and about which sequences of actions will best achieve those goals. A planner is described that abstracts the problem solving state to recognize possible competing and compatible solutions and to roughly predict the importance and expense of developing these solutions. With this information, the planner plans sequences of problem solving activities that most efficiently resolve its uncertainty about which of the possible solutions to work toward. The planner only details actions for the near future because the results of these actions will influence how (and whether) a plan should be pursued. As problem solving proceeds, the planner adds new details to the plan incrementally, and monitors and repairs the plan to insure it achieves its goals whenever possible. Through experiments, researchers illustrate how these new mechanisms significantly improve problem solving decisions and reduce overall computation. They briefly discuss current research directions, including how these mechanisms can improve a problem solver's real-time response and can enhance cooperation in a distributed problem solving network.

  9. Towards Batched Linear Solvers on Accelerated Hardware Platforms

    SciTech Connect

    Haidar, Azzam; Dong, Tingzing Tim; Tomov, Stanimire; Dongarra, Jack J

    2015-01-01

    As hardware evolves, an increasingly effective approach to develop energy efficient, high-performance solvers, is to design them to work on many small and independent problems. Indeed, many applications already need this functionality, especially for GPUs, which are known to be currently about four to five times more energy efficient than multicore CPUs for every floating-point operation. In this paper, we describe the development of the main one-sided factorizations: LU, QR, and Cholesky; that are needed for a set of small dense matrices to work in parallel. We refer to such algorithms as batched factorizations. Our approach is based on representing the algorithms as a sequence of batched BLAS routines for GPU-contained execution. Note that this is similar in functionality to the LAPACK and the hybrid MAGMA algorithms for large-matrix factorizations. But it is different from a straightforward approach, whereby each of GPU's symmetric multiprocessors factorizes a single problem at a time. We illustrate how our performance analysis together with the profiling and tracing tools guided the development of batched factorizations to achieve up to 2-fold speedup and 3-fold better energy efficiency compared to our highly optimized batched CPU implementations based on the MKL library on a two-sockets, Intel Sandy Bridge server. Compared to a batched LU factorization featured in the NVIDIA's CUBLAS library for GPUs, we achieves up to 2.5-fold speedup on the K40 GPU.

  10. Algorithmic Enhancements to the VULCAN Navier-Stokes Solver

    NASA Technical Reports Server (NTRS)

    Litton, D. K.; Edwards, J. R.; White, J. A.

    2003-01-01

    VULCAN (Viscous Upwind aLgorithm for Complex flow ANalysis) is a cell centered, finite volume code used to solve high speed flows related to hypersonic vehicles. Two algorithms are presented for expanding the range of applications of the current Navier-Stokes solver implemented in VULCAN. The first addition is a highly implicit approach that uses subiterations to enhance block to block connectivity between adjacent subdomains. The addition of this scheme allows more efficient solution of viscous flows on highly-stretched meshes. The second algorithm addresses the shortcomings associated with density-based schemes by the addition of a time-derivative preconditioning strategy. High speed, compressible flows are typically solved with density based schemes, which show a high level of degradation in accuracy and convergence at low Mach numbers (M less than or equal to 0.1). With the addition of preconditioning and associated modifications to the numerical discretization scheme, the eigenvalues will scale with the local velocity, and the above problems will be eliminated. With these additions, VULCAN now has improved convergence behavior for multi-block, highly-stretched meshes and also can solve the Navier-Stokes equations for very low Mach numbers.

  11. A tearing-based hybrid parallel banded linear system solver

    NASA Astrophysics Data System (ADS)

    Naumov, Maxim; Sameh, Ahmed H.

    2009-04-01

    A new parallel algorithm for the solution of banded linear systems is proposed. The scheme tears the coefficient matrix into several overlapped independent blocks in which the size of the overlap is equal to the system's bandwidth. A corresponding splitting of the right-hand side is also provided. The resulting independent, and smaller size, linear systems are solved under the constraint that the solutions corresponding to the overlap regions are identical. This results in a linear system whose size is proportional to the sum of the overlap regions which we refer to as the "balance" system. We propose a solution strategy that does not require obtaining this "balance" system explicitly. Once the balance system is solved, retrieving the rest of the solution can be realized with almost perfect parallelism. Our proposed algorithm is a hybrid scheme that combines direct and iterative methods for solving a single banded system of linear equations on parallel architectures. It has broad applications in finite-element analysis, particularly as a parallel solver of banded preconditioners that can be used in conjunction with outer Krylov iterative schemes.

  12. An optimal iterative solver for the Stokes problem

    SciTech Connect

    Wathen, A.; Silvester, D.

    1994-12-31

    Discretisations of the classical Stokes Problem for slow viscous incompressible flow gives rise to systems of equations in matrix form for the velocity u and the pressure p, where the coefficient matrix is symmetric but necessarily indefinite. The square submatrix A is symmetric and positive definite and represents a discrete (vector) Laplacian and the submatrix C may be the zero matrix or more generally will be symmetric positive semi-definite. For `stabilised` discretisations (C {ne} 0) and descretisations which are inherently `stable` (C = 0) and so do not admit spurious pressure components even as the mesh size, h approaches zero, the Schur compliment of the matrix has spectral condition number independent of h (given also that B is bounded). Here the authors will show how this property together with a multigrid preconditioner only for the Laplacian block A yields an optimal solver for the Stokes problem through use of the Minimum Residual iteration. That is, combining Minimum Residual iteration for the matrix equation with a block preconditioner which comprises a small number of multigrid V-cycles for the Laplacian block A together with a simple diagonal scaling block provides an iterative solution procedure for which the computational work grows only linearly with the problem size.

  13. A generalized Poisson solver for first-principles device simulations

    NASA Astrophysics Data System (ADS)

    Bani-Hashemian, Mohammad Hossein; Brück, Sascha; Luisier, Mathieu; VandeVondele, Joost

    2016-01-01

    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.

  14. Two-Dimensional Ffowcs Williams/Hawkings Equation Solver

    NASA Technical Reports Server (NTRS)

    Lockard, David P.

    2005-01-01

    FWH2D is a Fortran 90 computer program that solves a two-dimensional (2D) version of the equation, derived by J. E. Ffowcs Williams and D. L. Hawkings, for sound generated by turbulent flow. FWH2D was developed especially for estimating noise generated by airflows around such approximately 2D airframe components as slats. The user provides input data on fluctuations of pressure, density, and velocity on some surface. These data are combined with information about the geometry of the surface to calculate histories of thickness and loading terms. These histories are fast-Fourier-transformed into the frequency domain. For each frequency of interest and each observer position specified by the user, kernel functions are integrated over the surface by use of the trapezoidal rule to calculate a pressure signal. The resulting frequency-domain signals are inverse-fast-Fourier-transformed back into the time domain. The output of the code consists of the time- and frequency-domain representations of the pressure signals at the observer positions. Because of its approximate nature, FWH2D overpredicts the noise from a finite-length (3D) component. The advantage of FWH2D is that it requires a fraction of the computation time of a 3D Ffowcs Williams/Hawkings solver.

  15. A generalized Poisson solver for first-principles device simulations.

    PubMed

    Bani-Hashemian, Mohammad Hossein; Brück, Sascha; Luisier, Mathieu; VandeVondele, Joost

    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. PMID:26827208

  16. A multiblock multigrid three-dimensional Euler equation solver

    NASA Technical Reports Server (NTRS)

    Cannizzaro, Frank E.; Elmiligui, Alaa; Melson, N. Duane; Vonlavante, E.

    1990-01-01

    Current aerodynamic designs are often quite complex (geometrically). Flexible computational tools are needed for the analysis of a wide range of configurations with both internal and external flows. In the past, geometrically dissimilar configurations required different analysis codes with different grid topologies in each. The duplicity of codes can be avoided with the use of a general multiblock formulation which can handle any grid topology. Rather than hard wiring the grid topology into the program, it is instead dictated by input to the program. In this work, the compressible Euler equations, written in a body-fitted finite-volume formulation, are solved using a pseudo-time-marching approach. Two upwind methods (van Leer's flux-vector-splitting and Roe's flux-differencing) were investigated. Two types of explicit solvers (a two-step predictor-corrector and a modified multistage Runge-Kutta) were used with multigrid acceleration to enhance convergence. A multiblock strategy is used to allow greater geometric flexibility. A report on simple explicit upwind schemes for solving compressible flows is included.

  17. Parallelizable approximate solvers for recursions arising in preconditioning

    SciTech Connect

    Shapira, Y.

    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.

  18. Generation of Minimum-Consistent DFA Using SAT Solver

    NASA Astrophysics Data System (ADS)

    Inui, Nobuo; Aizawa, Akiko

    The purpose of this study is to develop efficient methods for the minimum-consistent DFA (deterministic finite state automaton) problem. The graph-coloring based SAT (satisfiability) approach proposed by Heule is a state of the art method for this problem. It specially achieves high performance computing in dense problems such as in a popular benchmark problem where rich information about labels is included. In contrast, to solve sparse problems is a challenge for the minimum-consistent DFA problem. To solve sparse problems, we propose three approaches to the SAT formulation: a) the binary color representation, b) the dynamic symmetry breaking and c) the hyper-graph coloring constraint. We organized an experiment using the existing benchmark problems and sparse problems made from them. We observed that our symmetry breaking constraints made the speed up the running time of SAT solver. In addition with this, our other proposed methods were showing the possibility to improve the performance. Then we simulated the perfomance of our methods under the condition that we executed the several program set-ups in parallel. Compared with the previous research results, we finally could reduce the average relative time by 66.5% and the total relative time by 7.6% for sparse problems and by 79.7% and 38.5% for dense problems, respectively. These results showed that our proposed methods were effective for difficult problems.

  19. New numerical solver for flows at various Mach numbers

    NASA Astrophysics Data System (ADS)

    Miczek, F.; Röpke, F. K.; Edelmann, P. V. F.

    2015-04-01

    Context. Many problems in stellar astrophysics feature flows at low Mach numbers. Conventional compressible hydrodynamics schemes frequently used in the field have been developed for the transonic regime and exhibit excessive numerical dissipation for these flows. Aims: While schemes were proposed that solve hydrodynamics strictly in the low Mach regime and thus restrict their applicability, we aim at developing a scheme that correctly operates in a wide range of Mach numbers. Methods: Based on an analysis of the asymptotic behavior of the Euler equations in the low Mach limit we propose a novel scheme that is able to maintain a low Mach number flow setup while retaining all effects of compressibility. This is achieved by a suitable modification of the well-known Roe solver. Results: Numerical tests demonstrate the capability of this new scheme to reproduce slow flow structures even in moderate numerical resolution. Conclusions: Our scheme provides a promising approach to a consistent multidimensional hydrodynamical treatment of astrophysical low Mach number problems such as convection, instabilities, and mixing in stellar evolution.

  20. Approximate Riemann Solvers for the Cosmic Ray Magnetohydrodynamical Equations

    NASA Astrophysics Data System (ADS)

    Kudoh, Yuki; Hanawa, Tomoyuki

    2016-08-01

    We analyze the cosmic-ray magnetohydrodynamic (CR MHD) equations to improve the numerical simulations. We propose to solve them in the fully conservation form, which is equivalent to the conventional CR MHD equations. In the fully conservation form, the CR energy equation is replaced with the CR "number" conservation, where the CR number density is defined as the three fourths power of the CR energy density. The former contains an extra source term, while latter does not. An approximate Riemann solver is derived from the CR MHD equations in the fully conservation form. Based on the analysis, we propose a numerical scheme of which solutions satisfy the Rankine-Hugoniot relation at any shock. We demonstrate that it reproduces the Riemann solution derived by Pfrommer et al. (2006) for a 1D CR hydrodynamic shock tube problem. We compare the solution with those obtained by solving the CR energy equation. The latter solutions deviate from the Riemann solution seriously, when the CR pressure dominates over the gas pressure in the post-shocked gas. The former solutions converge to the Riemann solution and are of the second order accuracy in space and time. Our numerical examples include an expansion of high pressure sphere in an magnetized medium. Fast and slow shocks are sharply resolved in the example. We also discuss possible extension of the CR MHD equations to evaluate the average CR energy.

  1. Shared Memory Parallelism for 3D Cartesian Discrete Ordinates Solver

    NASA Astrophysics Data System (ADS)

    Moustafa, Salli; Dutka-Malen, Ivan; Plagne, Laurent; Ponçot, Angélique; Ramet, Pierre

    2014-06-01

    This paper describes the design and the performance of DOMINO, a 3D Cartesian SN solver that implements two nested levels of parallelism (multicore+SIMD) 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 × 106 spatial cells and 1 × 1012 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.

  2. Verification of continuum drift kinetic equation solvers in NIMROD

    SciTech Connect

    Held, E. D.; Ji, J.-Y.; Kruger, S. E.; Belli, E. A.; Lyons, B. C.

    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.

  3. User's Manual for PCSMS (Parallel Complex Sparse Matrix Solver). Version 1.

    NASA Technical Reports Server (NTRS)

    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.

  4. A 3D approximate maximum likelihood solver for localization of fish implanted with acoustic transmitters

    DOE PAGESBeta

    Li, Xinya; Deng, Z. Daniel; USA, Richland Washington; Sun, Yannan; USA, Richland Washington; Martinez, Jayson J.; USA, Richland Washington; Fu, Tao; USA, Richland Washington; McMichael, Geoffrey A.; et al

    2014-11-27

    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 developedmore » 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.« less

  5. A 3D approximate maximum likelihood solver for localization of fish implanted with acoustic transmitters

    SciTech Connect

    Li, Xinya; Deng, Z. Daniel; USA, Richland Washington; Sun, Yannan; USA, Richland Washington; Martinez, Jayson J.; USA, Richland Washington; Fu, Tao; USA, Richland Washington; McMichael, Geoffrey A.; USA, Richland Washington; Carlson, Thomas J.; USA, Richland Washington

    2014-11-27

    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.

  6. Fault tolerance in an inner-outer solver: A GVR-enabled case study

    SciTech Connect

    Zhang, Ziming; Chien, Andrew A.; Teranishi, Keita

    2015-04-18

    Resilience is a major challenge for large-scale systems. It is particularly important for iterative linear solvers, since they take much of the time of many scientific applications. We show that single bit flip errors in the Flexible GMRES iterative linear solver can lead to high computational overhead or even failure to converge to the right answer. Informed by these results, we design and evaluate several strategies for fault tolerance in both inner and outer solvers appropriate across a range of error rates. We implement them, extending Trilinos’ solver library with the Global View Resilience (GVR) programming model, which provides multi-stream snapshots, multi-version data structures with portable and rich error checking/recovery. Lastly, experimental results validate correct execution with low performance overhead under varied error conditions.

  7. The use of inexact ODE solver in waveform relaxation methods on a massively parallel computer

    SciTech Connect

    Luk, W.S.; Wing, O.

    1995-12-01

    This paper presents the use of inexact ordinary differential equation (ODE) solver in waveform relaxation methods for solving initial value problems: Since the conventional ODE solvers are inherently sequential, the inexact ODE solver is used by taking time points from only previous waveform iteration for time integration. As a result, this method is truly massively parallel, as the equation is completely unfolded both in system and in time. Convergence analysis shows that the spectral radius of the iteration equation resulting from the {open_quotes}inexact{close_quotes} solver is the same as that from the standard method, and hence the new method is robust. The parallel implementation issues on the DECmpp 12000/Sx computer will also be discussed. Numerical results illustrate that though the number of iterations in the inexact method is increased over the exact method, as expected, the computation time is much reduced because of the large-scale parallelism.

  8. A 3D approximate maximum likelihood solver for localization of fish implanted with acoustic transmitters

    PubMed Central

    Li, Xinya; Deng, Z. Daniel; Sun, Yannan; Martinez, Jayson J.; Fu, Tao; McMichael, Geoffrey A.; Carlson, Thomas J.

    2014-01-01

    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. PMID:25427517

  9. i QIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit

    NASA Astrophysics Data System (ADS)

    Huang, Li; Wang, Yilin; Meng, Zi Yang; Du, Liang; Werner, Philipp; Dai, Xi

    2015-10-01

    Quantum impurity solvers have a broad range of applications in theoretical studies of strongly correlated electron systems. Especially, they play a key role in dynamical mean-field theory calculations of correlated lattice models and realistic materials. Therefore, the development and implementation of efficient quantum impurity solvers is an important task. In this paper, we present an open source interacting quantum impurity solver toolkit (dubbed i QIST). This package contains several highly optimized quantum impurity solvers which are based on the hybridization expansion continuous-time quantum Monte Carlo algorithm, as well as some essential pre- and post-processing tools. We first introduce the basic principle of continuous-time quantum Monte Carlo algorithm and then discuss the implementation details and optimization strategies. The software framework, major features, and installation procedure for i QIST are also explained. Finally, several simple tutorials are presented in order to demonstrate the usage and power of i QIST.

  10. A 3D approximate maximum likelihood solver for localization of fish implanted with acoustic transmitters.

    PubMed

    Li, Xinya; Deng, Z Daniel; Sun, Yannan; Martinez, Jayson J; Fu, Tao; McMichael, Geoffrey A; Carlson, Thomas J

    2014-01-01

    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. PMID:25427517

  11. A 3D approximate maximum likelihood solver for localization of fish implanted with acoustic transmitters

    NASA Astrophysics Data System (ADS)

    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.

  12. Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes

    NASA Astrophysics Data System (ADS)

    Guda, A. A.; Guda, S. A.; Soldatov, M. A.; Lomachenko, K. A.; Bugaev, A. L.; Lamberti, C.; Gawelda, W.; Bressler, C.; Smolentsev, G.; Soldatov, A. V.; Joly, Y.

    2016-05-01

    Finite difference method (FDM) implemented in the FDMNES software [Phys. Rev. B, 2001, 63, 125120] was revised. Thorough analysis shows, that the calculated diagonal in the FDM matrix consists of about 96% zero elements. Thus a sparse solver would be more suitable for the problem instead of traditional Gaussian elimination for the diagonal neighbourhood. We have tried several iterative sparse solvers and the direct one MUMPS solver with METIS ordering turned out to be the best. Compared to the Gaussian solver present method is up to 40 times faster and allows XANES simulations for complex systems already on personal computers. We show applicability of the software for metal-organic [Fe(bpy)3]2+ complex both for low spin and high spin states populated after laser excitation.

  13. Fault tolerance in an inner-outer solver: A GVR-enabled case study

    DOE PAGESBeta

    Zhang, Ziming; Chien, Andrew A.; Teranishi, Keita

    2015-04-18

    Resilience is a major challenge for large-scale systems. It is particularly important for iterative linear solvers, since they take much of the time of many scientific applications. We show that single bit flip errors in the Flexible GMRES iterative linear solver can lead to high computational overhead or even failure to converge to the right answer. Informed by these results, we design and evaluate several strategies for fault tolerance in both inner and outer solvers appropriate across a range of error rates. We implement them, extending Trilinos’ solver library with the Global View Resilience (GVR) programming model, which provides multi-streammore » snapshots, multi-version data structures with portable and rich error checking/recovery. Lastly, experimental results validate correct execution with low performance overhead under varied error conditions.« less

  14. A two-dimensional HLLC Riemann solver for conservation laws: Application to Euler and magnetohydrodynamic flows

    NASA Astrophysics Data System (ADS)

    Balsara, Dinshaw S.

    2012-09-01

    In this paper we present a genuinely two-dimensional HLLC Riemann solver. On logically rectangular meshes, it accepts four input states that come together at an edge and outputs the multi-dimensionally upwinded fluxes in both directions. This work builds on, and improves, our prior work on two-dimensional HLL Riemann solvers. The HLL Riemann solver presented here achieves its stabilization by introducing a constant state in the region of strong interaction, where four one-dimensional Riemann problems interact vigorously with one another. A robust version of the HLL Riemann solver is presented here along with a strategy for introducing sub-structure in the strongly-interacting state. Introducing sub-structure turns the two-dimensional HLL Riemann solver into a two-dimensional HLLC Riemann solver. The sub-structure that we introduce represents a contact discontinuity which can be oriented in any direction relative to the mesh. The Riemann solver presented here is general and can work with any system of conservation laws. We also present a second order accurate Godunov scheme that works in three dimensions and is entirely based on the present multidimensional HLLC Riemann solver technology. The methods presented are cost-competitive with traditional higher order Godunov schemes. The two-dimensional HLLC Riemann solver is shown to work robustly for Euler and Magnetohydrodynamic (MHD) flows. Several stringent test problems are presented to show that the inclusion of genuinely multidimensional effects into higher order Godunov schemes indeed produces some very compelling advantages. For two dimensional problems, we were routinely able to run simulations with CFL numbers of ˜0.7, with some two-dimensional simulations capable of reaching higher CFL numbers. For three dimensional problems, CFL numbers as high as ˜0.6 were found to be stable. We show that on resolution-starved meshes, the scheme presented here outperforms unsplit second order Godunov schemes that are based

  15. Maxwell solvers for the simulations of the laser-matter interaction

    NASA Astrophysics Data System (ADS)

    Nuter, Rachel; Grech, Mickael; Gonzalez de Alaiza Martinez, Pedro; Bonnaud, Guy; d'Humières, Emmanuel

    2014-06-01

    With the advent of high intensity laser beams, solving the Maxwell equations with a free-dispersive algorithm is becoming essential. Several Maxwell solvers, implemented in Particle-In-Cell codes, have been proposed. We present here some of them by describing their computational stencil in two-dimensional geometry and defining their stability area as well as their numerical dispersion relation. Numerical simulations of Backward Raman amplification and laser wake-field are presented to compare these different solvers.

  16. The development of an intelligent interface to a computational fluid dynamics flow-solver code

    NASA Technical Reports Server (NTRS)

    Williams, Anthony D.

    1988-01-01

    Researchers at NASA Lewis are currently developing an 'intelligent' interface to aid in the development and use of large, computational fluid dynamics flow-solver codes for studying the internal fluid behavior of aerospace propulsion systems. This paper discusses the requirements, design, and implementation of an intelligent interface to Proteus, a general purpose, 3-D, Navier-Stokes flow solver. The interface is called PROTAIS to denote its introduction of artificial intelligence (AI) concepts to the Proteus code.

  17. The development of an intelligent interface to a computational fluid dynamics flow-solver code

    NASA Technical Reports Server (NTRS)

    Williams, Anthony D.

    1988-01-01

    Researchers at NASA Lewis are currently developing an 'intelligent' interface to aid in the development and use of large, computational fluid dynamics flow-solver codes for studying the internal fluid behavior of aerospace propulsion systems. This paper discusses the requirements, design, and implementation of an intelligent interface to Proteus, a general purpose, three-dimensional, Navier-Stokes flow solver. The interface is called PROTAIS to denote its introduction of artificial intelligence (AI) concepts to the Proteus code.

  18. Implementation of a parallel unstructured Euler solver on the CM-5

    NASA Technical Reports Server (NTRS)

    Morano, Eric; Mavriplis, D. J.

    1995-01-01

    An efficient unstructured 3D Euler solver is parallelized on a Thinking Machine Corporation Connection Machine 5, distributed memory computer with vectoring capability. In this paper, the single instruction multiple data (SIMD) strategy is employed through the use of the CM Fortran language and the CMSSL scientific library. The performance of the CMSSL mesh partitioner is evaluated and the overall efficiency of the parallel flow solver is discussed.

  19. Eigenvalue calculation procedure for an Euler/Navier-Stokes solver with application to flows over airfoils

    NASA Technical Reports Server (NTRS)

    Mahajan, Aparajit J.; Dowell, Earl H.; Bliss, Donald B.

    1991-01-01

    A Lanczos procedure is presently applied to a Navier-Stokes (N-S) solver for eigenvalues and eigenvectors associated with the small-perturbation analysis of the N-S equations' finite-difference representation for airfoil flows; the matrix used is very large, sparse, real, and nonsymmetric. The Lanczos procedure is shown to furnish complete spectral information for the eigenvalues, as required for transient-stability analysis of N-S solvers.

  20. Domain decomposition solvers for PDEs : some basics, practical tools, and new developments.

    SciTech Connect

    Dohrmann, Clark R.

    2010-11-01

    The first part of this talk provides a basic introduction to the building blocks of domain decomposition solvers. Specific details are given for both the classical overlapping Schwarz (OS) algorithm and a recent iterative substructuring (IS) approach called balancing domain decomposition by constraints (BDDC). A more recent hybrid OS-IS approach is also described. The success of domain decomposition solvers depends critically on the coarse space. Similarities and differences between the coarse spaces for OS and BDDC approaches are discussed, along with how they can be obtained from discrete harmonic extensions. Connections are also made between coarse spaces and multiscale modeling approaches from computational mechanics. As a specific example, details are provided on constructing coarse spaces for incompressible fluid problems. The next part of the talk deals with a variety of implementation details for domain decomposition solvers. These include mesh partitioning options, local and global solver options, reducing the coarse space dimension, dealing with constraint equations, residual weighting to accelerate the convergence of OS methods, and recycling of Krylov spaces to efficiently solve problems with multiple right hand sides. Some potential bottlenecks and remedies for domain decomposition solvers are also discussed. The final part of the talk concerns some recent theoretical advances, new algorithms, and open questions in the analysis of domain decomposition solvers. The focus will be primarily on the work of the speaker and his colleagues on elasticity, fluid mechanics, problems in H(curl), and the analysis of subdomains with irregular boundaries.

  1. A numerically exact local solver applied to salt boundary inversion in seismic full-waveform inversion

    NASA Astrophysics Data System (ADS)

    Willemsen, Bram; Malcolm, Alison; Lewis, Winston

    2016-03-01

    In a set of problems ranging from 4-D seismic to salt boundary estimation, updates to the velocity model often have a highly localized nature. Numerical techniques for these applications such as full-waveform inversion (FWI) require an estimate of the wavefield to compute the model updates. When dealing with localized problems, it is wasteful to compute these updates in the global domain, when we only need them in our region of interest. This paper introduces a local solver that generates forward and adjoint wavefields which are, to machine precision, identical to those generated by a full-domain solver evaluated within the region of interest. This means that the local solver computes all interactions between model updates within the region of interest and the inhomogeneities in the background model outside. Because no approximations are made in the calculation of the forward and adjoint wavefields, the local solver can compute the identical gradient in the region of interest as would be computed by the more expensive full-domain solver. In this paper, the local solver is used to efficiently generate the FWI gradient at the boundary of a salt body. This gradient is then used in a level set method to automatically update the salt boundary.

  2. Fast Poisson, Fast Helmholtz and fast linear elastostatic solvers on rectangular parallelepipeds

    SciTech Connect

    Wiegmann, A.

    1999-06-01

    FFT-based fast Poisson and fast Helmholtz solvers on rectangular parallelepipeds for periodic boundary conditions in one-, two and three space dimensions can also be used to solve Dirichlet and Neumann boundary value problems. For non-zero boundary conditions, this is the special, grid-aligned case of jump corrections used in the Explicit Jump Immersed Interface method. Fast elastostatic solvers for periodic boundary conditions in two and three dimensions can also be based on the FFT. From the periodic solvers we derive fast solvers for the new 'normal' boundary conditions and essential boundary conditions on rectangular parallelepipeds. The periodic case allows a simple proof of existence and uniqueness of the solutions to the discretization of normal boundary conditions. Numerical examples demonstrate the efficiency of the fast elastostatic solvers for non-periodic boundary conditions. More importantly, the fast solvers on rectangular parallelepipeds can be used together with the Immersed Interface Method to solve problems on non-rectangular domains with general boundary conditions. Details of this are reported in the preprint The Explicit Jump Immersed Interface Method for 2D Linear Elastostatics by the author.

  3. Continuous-time quantum Monte Carlo impurity solvers

    NASA Astrophysics Data System (ADS)

    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

  4. A Radiation Transfer Solver for Athena Using Short Characteristics

    NASA Astrophysics Data System (ADS)

    Davis, Shane W.; Stone, James M.; Jiang, Yan-Fei

    2012-03-01

    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. A RADIATION TRANSFER SOLVER FOR ATHENA USING SHORT CHARACTERISTICS

    SciTech Connect

    Davis, Shane W.; Stone, James M.; Jiang Yanfei

    2012-03-01

    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.

  6. Validation of a new grid-based Boltzmann equation solver for dose calculation in radiotherapy with photon beams

    NASA Astrophysics Data System (ADS)

    Vassiliev, Oleg N.; Wareing, Todd A.; McGhee, John; Failla, Gregory; Salehpour, Mohammad R.; Mourtada, Firas

    2010-02-01

    A new grid-based Boltzmann equation solver, Acuros™, was developed specifically for performing accurate and rapid radiotherapy dose calculations. In this study we benchmarked its performance against Monte Carlo for 6 and 18 MV photon beams in heterogeneous media. Acuros solves the coupled Boltzmann transport equations for neutral and charged particles on a locally adaptive Cartesian grid. The Acuros solver is an optimized rewrite of the general purpose Attila© software, and for comparable accuracy levels, it is roughly an order of magnitude faster than Attila. Comparisons were made between Monte Carlo (EGSnrc) and Acuros for 6 and 18 MV photon beams impinging on a slab phantom comprising tissue, bone and lung materials. To provide an accurate reference solution, Monte Carlo simulations were run to a tight statistical uncertainty (σ ≈ 0.1%) and fine resolution (1-2 mm). Acuros results were output on a 2 mm cubic voxel grid encompassing the entire phantom. Comparisons were also made for a breast treatment plan on an anthropomorphic phantom. For the slab phantom in regions where the dose exceeded 10% of the maximum dose, agreement between Acuros and Monte Carlo was within 2% of the local dose or 1 mm distance to agreement. For the breast case, agreement was within 2% of local dose or 2 mm distance to agreement in 99.9% of voxels where the dose exceeded 10% of the prescription dose. Elsewhere, in low dose regions, agreement for all cases was within 1% of the maximum dose. Since all Acuros calculations required less than 5 min on a dual-core two-processor workstation, it is efficient enough for routine clinical use. Additionally, since Acuros calculation times are only weakly dependent on the number of beams, Acuros may ideally be suited to arc therapies, where current clinical algorithms may incur long calculation times.

  7. Adaptive mesh fluid simulations on GPU

    NASA Astrophysics Data System (ADS)

    Wang, Peng; Abel, Tom; Kaehler, Ralf

    2010-10-01

    We describe an implementation of compressible inviscid fluid solvers with block-structured adaptive mesh refinement on Graphics Processing Units using NVIDIA's CUDA. We show that a class of high resolution shock capturing schemes can be mapped naturally on this architecture. Using the method of lines approach with the second order total variation diminishing Runge-Kutta time integration scheme, piecewise linear reconstruction, and a Harten-Lax-van Leer Riemann solver, we achieve an overall speedup of approximately 10 times faster execution on one graphics card as compared to a single core on the host computer. We attain this speedup in uniform grid runs as well as in problems with deep AMR hierarchies. Our framework can readily be applied to more general systems of conservation laws and extended to higher order shock capturing schemes. This is shown directly by an implementation of a magneto-hydrodynamic solver and comparing its performance to the pure hydrodynamic case. Finally, we also combined our CUDA parallel scheme with MPI to make the code run on GPU clusters. Close to ideal speedup is observed on up to four GPUs.

  8. Adaptive Management

    EPA Science Inventory

    Adaptive management is an approach to natural resource management that emphasizes learning through management where knowledge is incomplete, and when, despite inherent uncertainty, managers and policymakers must act. Unlike a traditional trial and error approach, adaptive managem...

  9. Efficient IMRT inverse planning with a new L1-solver: template for first-order conic solver.

    PubMed

    Kim, Hojin; Suh, Tae-Suk; Lee, Rena; Xing, Lei; Li, Ruijiang

    2012-07-01

    Intensity modulated radiation therapy (IMRT) inverse planning using total-variation (TV) regularization has been proposed to reduce the complexity of fluence maps and facilitate dose delivery. Conventionally, the optimization problem with L-1 norm is solved with quadratic programming (QP), which is time consuming and memory expensive due to the second-order Newton update. This study proposes to use a new algorithm, template for first-order conic solver (TFOCS), for fast and memory-efficient optimization in IMRT inverse planning. The TFOCS utilizes dual-variable updates and first-order approaches for TV minimization without the need to compute and store the enlarged Hessian matrix required for Newton update in the QP technique. To evaluate the effectiveness and efficiency of the proposed method, two clinical cases were used for IMRT inverse planning: a head and neck case and a prostate case. For comparison, the conventional QP-based method for the TV form was adopted to solve the fluence map optimization problem in the above two cases. The convergence criteria and algorithm parameters were selected to achieve similar dose conformity for a fair comparison between the two methods. Compared with conventional QP-based approach, the proposed TFOCS-based method shows a remarkable improvement in computational efficiency for fluence map optimization, while maintaining the conformal dose distribution. Compared with QP-based algorithms, the computational speed using TFOCS for fluence optimization is increased by a factor of 4 to 6, and at the same time the memory requirement is reduced by a factor of 3 to 4. Therefore, TFOCS provides an effective, fast and memory-efficient method for IMRT inverse planning. The unique features of the approach should be particularly important in inverse planning involving a large number of beams, such as in VMAT and dense angularly sampled and sparse intensity modulated radiation therapy (DASSIM-RT). PMID:22683930

  10. Efficient Parallel Kernel Solvers for Computational Fluid Dynamics Applications

    NASA Technical Reports Server (NTRS)

    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. A Computationally Efficient Multicomponent Equilibrium Solver for Aerosols (MESA)

    SciTech Connect

    Zaveri, Rahul A.; Easter, Richard C.; Peters, Len K.

    2005-12-23

    This paper describes the development and application of a new multicomponent equilibrium solver for aerosol-phase (MESA) to predict the complex solid-liquid partitioning in atmospheric particles containing H+, NH4+, Na+, Ca2+, SO4=, HSO4-, NO3-, and Cl- ions. The algorithm of MESA involves integrating the set of ordinary differential equations describing the transient precipitation and dissolution reactions for each salt until the system satisfies the equilibrium or mass convergence criteria. Arbitrary values are chosen for the dissolution and precipitation rate constants such that their ratio is equal to the equilibrium constant. Numerically, this approach is equivalent to iterating all the equilibrium reactions simultaneously with a single iteration loop. Because CaSO4 is sparingly soluble, it is assumed to exist as a solid over the entire RH range to simplify the algorithm for calcium containing particles. Temperature-dependent mutual deliquescence relative humidity polynomials (valid from 240 to 310 K) for all the possible salt mixtures were constructed using the comprehensive Pitzer-Simonson-Clegg (PSC) activity coefficient model at 298.15 K and temperature-dependent equilibrium constants in MESA. Performance of MESA is evaluated for 16 representative mixed-electrolyte systems commonly found in tropospheric aerosols using PSC and two other multicomponent activity coefficient methods – Multicomponent Taylor Expansion Method (MTEM) of Zaveri et al. [2004], and the widely-used Kusik and Meissner method (KM), and the results are compared against the predictions of the Web-based AIM Model III or available experimental data. Excellent agreement was found between AIM, MESA-PSC, and MESA-MTEM predictions of the multistage deliquescence growth as a function of RH. On the other hand, MESA-KM displayed up to 20% deviations in the mass growth factors for common salt mixtures in the sulfate-poor cases while significant discrepancies were found in the predicted multistage

  12. Adaptive Vlasov Simulations of Intense Beams

    SciTech Connect

    Sonnendruecker, Eric; Gutnic, Michael; Haefele, Matthieu; Lemaire, Jean-Louis

    2005-06-08

    Most simulations of intense particle beams are performed nowadays using Particle In Cell (PIC) techniques. Direct grid based Vlasov methods have also been used but mostly for 1D simulations as they become very costly in higher dimensions when using uniform phase space grids. We have recently introduced adaptive mesh refinement techniques that allow us to automatically concentrate the grid points at places where the distribution function is varying most. In this paper we shall introduce this technique and show how it can be used to improve the efficiency of grid based Vlasov solvers.

  13. Adaptive Implicit Non-Equilibrium Radiation Diffusion

    SciTech Connect

    Philip, Bobby; Wang, Zhen; Berrill, Mark A; Rodriguez Rodriguez, Manuel; Pernice, Michael

    2013-01-01

    We describe methods for accurate and efficient long term time integra- tion of non-equilibrium radiation diffusion systems: implicit time integration for effi- cient long term time integration of stiff multiphysics systems, local control theory based step size control to minimize the required global number of time steps while control- ling accuracy, dynamic 3D adaptive mesh refinement (AMR) to minimize memory and computational costs, Jacobian Free Newton-Krylov methods on AMR grids for efficient nonlinear solution, and optimal multilevel preconditioner components that provide level independent solver convergence.

  14. Adaptive mesh generation for viscous flows using Delaunay triangulation

    NASA Technical Reports Server (NTRS)

    Mavriplis, Dimitri J.

    1988-01-01

    A method for generating an unstructured triangular mesh in two dimensions, suitable for computing high Reynolds number flows over arbitrary configurations is presented. The method is based on a Delaunay triangulation, which is performed in a locally stretched space, in order to obtain very high aspect ratio triangles in the boundary layer and the wake regions. It is shown how the method can be coupled with an unstructured Navier-Stokes solver to produce a solution adaptive mesh generation procedure for viscous flows.

  15. Solid rocket booster internal flow analysis by highly accurate adaptive computational methods

    NASA Technical Reports Server (NTRS)

    Huang, C. Y.; Tworzydlo, W.; Oden, J. T.; Bass, J. M.; Cullen, C.; Vadaketh, S.

    1991-01-01

    The primary objective of this project was to develop an adaptive finite element flow solver for simulating internal flows in the solid rocket booster. Described here is a unique flow simulator code for analyzing highly complex flow phenomena in the solid rocket booster. New methodologies and features incorporated into this analysis tool are described.

  16. Finite Element Interface to Linear Solvers (FEI) version 2.9 : users guide and reference manual.

    SciTech Connect

    Williams, Alan B.

    2005-02-01

    The Finite Element Interface to Linear Solvers (FEI) is a linear system assembly library. Sparse systems of linear equations arise in many computational engineering applications, and the solution of linear systems is often the most computationally intensive portion of the application. Depending on the complexity of problems addressed by the application, there may be no single solver package capable of solving all of the linear systems that arise. This motivates the need to switch an application from one solver library to another, depending on the problem being solved. The interfaces provided by various solver libraries for data assembly and problem solution differ greatly, making it difficult to switch an application code from one library to another. The amount of library-specific code in an application can be greatly reduced by having an abstraction layer that puts a 'common face' on various solver libraries. The FEI has seen significant use by finite element applications at Sandia National Laboratories and Lawrence Livermore National Laboratory. The original FEI offered several advantages over using linear algebra libraries directly, but also imposed significant limitations and disadvantages. A new set of interfaces has been added with the goal of removing the limitations of the original FEI while maintaining and extending its strengths.

  17. Computer implementations of iterative and non-iterative crystal plasticity solvers on high performance graphics hardware

    NASA Astrophysics Data System (ADS)

    Savage, Daniel J.; Knezevic, Marko

    2015-10-01

    We present parallel implementations of Newton-Raphson iterative and spectral based non-iterative solvers for single-crystal visco-plasticity models on a specialized computer hardware integrating a graphics-processing unit (GPU). We explore two implementations for the iterative solver on GPU multiprocessors: one based on a thread per crystal parallelization on local memory and another based on multiple threads per crystal on shared memory. The non-iterative solver implementation on the GPU hardware is based on a divide-conquer approach for matrix operations. The reduction of computational time for the iterative scheme was found to approach one order of magnitude. From detailed performance comparisons of the developed GPU iterative and non-iterative implementations, we conclude that the spectral non-iterative solver programed on a GPU platform is superior over the iterative implementation in terms of runtime as well as ease of implementation. It provides remarkable speedup factors exceeding three orders of magnitude over the iterative scalar version of the solver.

  18. Building a Dispersion Relation Solver for Hot Plasmas with Arbitrary Non-relativistic Parallel Velocity Distributions

    NASA Astrophysics Data System (ADS)

    Fu, X.; Waters, T.; Gary, S. P.

    2014-12-01

    Collisionless space plasmas often deviate from Maxwellian-like velocity distributions. To study kinetic waves and instabilities in such plasmas, the dispersion relation, which depends on the velocity distribution, needs to be solved numerically. Most current dispersion solvers (e.g. WHAMP) take advantage of mathematical properties of the Gaussian (or generalized Lorentzian) function, and assume that the velocity distributions can be modeled by a combination of several drift-Maxwellian (or drift-Lorentzian) components. In this study we are developing a kinetic dispersion solver that admits nearly arbitrary non-relativistic parallel velocity distributions. A key part of any dispersion solver is the evaluation of a Hilbert transform of the velocity distribution function and its derivative along Landau contours. Our new solver builds upon a recent method to compute the Hilbert transform accurately and efficiently using the fast Fourier transform, while simultaneously treating the singularities arising from resonances analytically. We have benchmarked our new solver against other codes dealing with Maxwellian distributions. As an example usage of our code, we will show results for several instabilities that occur for electron velocity distributions observed in the solar wind.

  19. Application of NASA General-Purpose Solver to Large-Scale Computations in Aeroacoustics

    NASA Technical Reports Server (NTRS)

    Watson, Willie R.; Storaasli, Olaf O.

    2004-01-01

    Of several iterative and direct equation solvers evaluated previously for computations in aeroacoustics, the most promising was the NASA-developed General-Purpose Solver (winner of NASA's 1999 software of the year award). This paper presents detailed, single-processor statistics of the performance of this solver, which has been tailored and optimized for large-scale aeroacoustic computations. The statistics, compiled using an SGI ORIGIN 2000 computer with 12 Gb available memory (RAM) and eight available processors, are the central processing unit time, RAM requirements, and solution error. The equation solver is capable of solving 10 thousand complex unknowns in as little as 0.01 sec using 0.02 Gb RAM, and 8.4 million complex unknowns in slightly less than 3 hours using all 12 Gb. This latter solution is the largest aeroacoustics problem solved to date with this technique. The study was unable to detect any noticeable error in the solution, since noise levels predicted from these solution vectors are in excellent agreement with the noise levels computed from the exact solution. The equation solver provides a means for obtaining numerical solutions to aeroacoustics problems in three dimensions.

  20. Parallel performance investigations of an unstructured mesh Navier-Stokes solver

    NASA Technical Reports Server (NTRS)

    Mavriplis, Dimitri J.

    2000-01-01

    A Reynolds-averaged Navier-Stokes solver based on unstructured mesh techniques for analysis of high-lift configurations is described. The method makes use of an agglomeration multigrid solver for convergence acceleration. Implicit line-smoothing is employed to relieve the stiffness associated with highly stretched meshes. A GMRES technique is also implemented to speed convergence at the expense of additional memory usage. The solver is cache efficient and fully vectorizable, and is parallelized using a two-level hybrid MPI-OpenMP implementation suitable for shared and/or distributed memory architectures, as well as clusters of shared memory machines. Convergence and scalability results are illustrated for various high-lift cases.

  1. Effect of imposed boundary conditions on the accuracy of transport of intensity equation based solvers

    NASA Astrophysics Data System (ADS)

    Martinez-Carranza, J.; Falaggis, K.; Kozacki, T.; Kujawinska, Malgorzata

    2013-05-01

    The transport of intensity equation (TIE) describes the relation between the object phase and the intensity distribution in the Fresnel region and can be used as a non-interferometric technique to estimate the phase distribution of an object. A number of techniques have been developed to solve the TIE. In this work we focus on one popular class of Poisson solvers that are based on Fourier and the Multigrid techniques. The aim of this paper is to present an analysis of these types of TIE solvers taking into account the effect of the boundary condition, i.e. the Neumann Boundary Condition (NBC), the Dirichlet Boundary Condition (DBC), and the Periodic Boundary Condition (PBC). This analysis, which depends on the location of an object wave-front in the detector plane, aims to identify the advantages and disadvantage of these kinds of solvers and to provide the rules for choice of the best fitted boundary condition.

  2. Prediction of ship resistance in head waves using RANS based solver

    NASA Astrophysics Data System (ADS)

    Islam, Hafizul; Akimoto, Hiromichi

    2016-07-01

    Maneuverability prediction of ships using CFD has gained high popularity over the years because of its improving accuracy and economics. This paper discusses the estimation of calm water and added resistance properties of a KVLCC2 model using a light and economical RaNS based solver, called SHIP_Motion. The solver solves overset structured mesh using finite volume method. In the calm water test, total drag coefficient, sinkage and trim values were predicted together with mesh dependency analysis and compared with experimental data. For added resistance in head sea, short wave cases were simulated and compared with experimental and other simulation data. Overall the results were well predicted and showed good agreement with comparative data. The paper concludes that it is well possible to predict ship maneuverability characteristics using the present solver, with reasonable accuracy utilizing minimum computational resources and within acceptable time.

  3. Numerical Investigation of Vertical Plunging Jet Using a Hybrid Multifluid–VOF Multiphase CFD Solver

    DOE PAGESBeta

    Shonibare, Olabanji Y.; Wardle, Kent E.

    2015-01-01

    A novel hybrid multiphase flow solver has been used to conduct simulations of a vertical plunging liquid jet. This solver combines a multifluid methodology with selective interface sharpening to enable simulation of both the initial jet impingement and the long-time entrained bubble plume phenomena. Models are implemented for variable bubble size capturing and dynamic switching of interface sharpened regions to capture transitions between the initially fully segregated flow types into the dispersed bubbly flow regime. It was found that the solver was able to capture the salient features of the flow phenomena under study and areas for quantitative improvement havemore » been explored and identified. In particular, a population balance approach is employed and detailed calibration of the underlying models with experimental data is required to enable quantitative prediction of bubble size and distribution to capture the transition between segregated and dispersed flow types with greater fidelity.« less

  4. Using a multifrontal sparse solver in a high performance, finite element code

    NASA Technical Reports Server (NTRS)

    King, Scott D.; Lucas, Robert; Raefsky, Arthur

    1990-01-01

    We consider the performance of the finite element method on a vector supercomputer. The computationally intensive parts of the finite element method are typically the individual element forms and the solution of the global stiffness matrix both of which are vectorized in high performance codes. To further increase throughput, new algorithms are needed. We compare a multifrontal sparse solver to a traditional skyline solver in a finite element code on a vector supercomputer. The multifrontal solver uses the Multiple-Minimum Degree reordering heuristic to reduce the number of operations required to factor a sparse matrix and full matrix computational kernels (e.g., BLAS3) to enhance vector performance. The net result in an order-of-magnitude reduction in run time for a finite element application on one processor of a Cray X-MP.

  5. Flutter and Forced Response Analyses of Cascades using a Two-Dimensional Linearized Euler Solver

    NASA Technical Reports Server (NTRS)

    Reddy, T. S. R.; Srivastava, R.; Mehmed, O.

    1999-01-01

    Flutter and forced response analyses for a cascade of blades in subsonic and transonic flow is presented. The structural model for each blade is a typical section with bending and torsion degrees of freedom. The unsteady aerodynamic forces due to bending and torsion motions. and due to a vortical gust disturbance are obtained by solving unsteady linearized Euler equations. The unsteady linearized equations are obtained by linearizing the unsteady nonlinear equations about the steady flow. The predicted unsteady aerodynamic forces include the effect of steady aerodynamic loading due to airfoil shape, thickness and angle of attack. The aeroelastic equations are solved in the frequency domain by coupling the un- steady aerodynamic forces to the aeroelastic solver MISER. The present unsteady aerodynamic solver showed good correlation with published results for both flutter and forced response predictions. Further improvements are required to use the unsteady aerodynamic solver in a design cycle.

  6. Parallel multigrid solver of radiative transfer equation for photon transport via graphics processing unit.

    PubMed

    Gao, Hao; Phan, Lan; Lin, Yuting

    2012-09-01

    A graphics processing unit-based parallel multigrid solver for a radiative transfer equation with vacuum boundary condition or reflection boundary condition is presented for heterogeneous media with complex geometry based on two-dimensional triangular meshes or three-dimensional tetrahedral meshes. The computational complexity of this parallel solver is linearly proportional to the degrees of freedom in both angular and spatial variables, while the full multigrid method is utilized to minimize the number of iterations. The overall gain of speed is roughly 30 to 300 fold with respect to our prior multigrid solver, which depends on the underlying regime and the parallelization. The numerical validations are presented with the MATLAB codes at https://sites.google.com/site/rtefastsolver/. PMID:23085905

  7. Frequency Domain Modelling by a Direct-Iterative Solver: A Space and Wavelet Approach

    NASA Astrophysics Data System (ADS)

    Hustedt, B.; Operto, S.; Virieux, J.

    2002-12-01

    Seismic forward modelling of wave propagation phenomena in complex rheologic media using a frequency domain finite-difference (FDFD) technique is of special interest for multisource experiments and waveform inversion schemes, because the complete wavefield solution can be computed in a fast and efficient way. FDFD modelling requires the inversion of an extremely large matrix-equation A x x = b, by either a direct or an iterative solver. The direct solver computes an effective inverse of A, called LU factorization. The main handicap is additional computer memory required for storing matrix fill-in coefficients, that are created during the factorization process. Iterative solvers are not limited by memory constraints (additional coefficients), but the convergence depends on a good initial solution difficult to guess before hand. For both solvers, available computer resources has limited wide-spread FDFD modelling applications to mainly two-dimensional (2D) and rarely three-dimensional (3D) problems. In order to overcome these limits, we propose the combination of a direct solver and an iterative solver, called Direct-Iterative Solver (DIS). The direct solver is used to compute an exact wavefield solution on a coarse discretized grid. We use a multifrontal decomposition technique. The coarse-grid size is determined preliminary by limits of the available computer resources, rather than by the wave simulation problem. We project the exact coarse-grid solution on a fine-grid, and use it as an initial solution for an iterative solver, which convergences to an acceptable approximation of the desired fine-grid solution. Two different DIS schemes have been implemented and tested for numerical accuracy and computational performance. The first approach, called the Direct-Iterative-Space Solver (DISS), projects the coarse-grid solution on the fine-grid by a bilinear interpolation. Though the interpolated solution nicely approximates the desired fine-grid solution, still for

  8. EUPDF: An Eulerian-Based Monte Carlo Probability Density Function (PDF) Solver. User's Manual

    NASA Technical Reports Server (NTRS)

    Raju, M. S.

    1998-01-01

    EUPDF is an Eulerian-based Monte Carlo PDF solver developed for application with sprays, combustion, parallel computing and unstructured grids. It is designed to be massively parallel and could easily be coupled with any existing gas-phase flow and spray solvers. The solver accommodates the use of an unstructured mesh with mixed elements of either triangular, quadrilateral, and/or tetrahedral type. The manual provides the user with the coding required to couple the PDF code to any given flow code and a basic understanding of the EUPDF code structure as well as the models involved in the PDF formulation. The source code of EUPDF will be available with the release of the National Combustion Code (NCC) as a complete package.

  9. Wavelet-based Poisson Solver for use in Particle-In-CellSimulations

    SciTech Connect

    Terzic, B.; Mihalcea, D.; Bohn, C.L.; Pogorelov, I.V.

    2005-05-13

    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.

  10. A Parallel Multigrid Solver for Viscous Flows on Anisotropic Structured Grids

    NASA Technical Reports Server (NTRS)

    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.

  11. Efficiency optimization of a fast Poisson solver in beam dynamics simulation

    NASA Astrophysics Data System (ADS)

    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.

  12. Plasma wave simulation based on versatile FEM solver on Alcator C-mod

    SciTech Connect

    Shiraiwa, S.; Meneghini, O.; Parker, R.; Wallace, G.; Wilson, J.

    2009-11-26

    The finite element method (FEM) has the potential of simulating plasma waves seamlessly from the core to the vacuum and antenna regions. We explored the possibility of using a versatile FEM solver package, COMSOL, for lower hybrid (LH) wave simulation. Special care was paid to boundary conditions to satisfy toroidal symmetry. The non-trivial issue of introducing hot plasma effects was addressed by an iterative algorithm. These techniques are verified both analytically and numerically. In the lower hybrid (LH) grill antenna coupling problem, the FEM solver successfully reproduced the solution that was obtained analytically. Propagation of LH waves on the Alcator C and Alcator C-MOD plasmas was compared with a ray-tracing code, showing good consistency. The approach based on the FEM is computationally less intensive compared to spectral domain solvers, and more suitable for the simulation of larger device such as ITER.

  13. Adaptive SPECT

    PubMed Central

    Barrett, Harrison H.; Furenlid, Lars R.; Freed, Melanie; Hesterman, Jacob Y.; Kupinski, Matthew A.; Clarkson, Eric; Whitaker, Meredith K.

    2008-01-01

    Adaptive imaging systems alter their data-acquisition configuration or protocol in response to the image information received. An adaptive pinhole single-photon emission computed tomography (SPECT) system might acquire an initial scout image to obtain preliminary information about the radiotracer distribution and then adjust the configuration or sizes of the pinholes, the magnifications, or the projection angles in order to improve performance. This paper briefly describes two small-animal SPECT systems that allow this flexibility and then presents a framework for evaluating adaptive systems in general, and adaptive SPECT systems in particular. The evaluation is in terms of the performance of linear observers on detection or estimation tasks. Expressions are derived for the ideal linear (Hotelling) observer and the ideal linear (Wiener) estimator with adaptive imaging. Detailed expressions for the performance figures of merit are given, and possible adaptation rules are discussed. PMID:18541485

  14. A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations.

    PubMed

    García-Risueño, Pablo; Alberdi-Rodriguez, Joseba; Oliveira, Micael J T; Andrade, Xavier; Pippig, Michael; Muguerza, Javier; Arruabarrena, Agustin; Rubio, Angel

    2014-03-01

    We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance-in terms of both numerical complexity and accuracy-of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelizable routines have been implemented in a first-principle simulation code (Octopus) to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work. PMID:24249048

  15. Variable transfer methods for fluid-structure interaction computations with staggered solvers

    NASA Astrophysics Data System (ADS)

    Vaassen, J. M.; Klapka, I.; Leonard, B.; Hirsch, C.

    2009-09-01

    This paper intends to study methods that have been tested to transfer variables from one skin mesh to another (the two meshes being nonconform) in order to compute fluid-structure interaction (FSI) problems with staggered solvers. The methods are a contact elements method developed by Stam, and different radial basis functions methods. The structure code is OOFELIE® developed at Open-Engineering (Belgium) and the fluid code is FINETM/Hexa developed at Numeca International (Belgium). The paper presents the performances of the methods on a simple variable transfer, and testcases that have been performed with the solver developed by the two companies.

  16. Newton-Raphson preconditioner for Krylov type solvers on GPU devices.

    PubMed

    Kushida, Noriyuki

    2016-01-01

    A new Newton-Raphson method based preconditioner for Krylov type linear equation solvers for GPGPU is developed, and the performance is investigated. Conventional preconditioners improve the convergence of Krylov type solvers, and perform well on CPUs. However, they do not perform well on GPGPUs, because of the complexity of implementing powerful preconditioners. The developed preconditioner is based on the BFGS Hessian matrix approximation technique, which is well known as a robust and fast nonlinear equation solver. Because the Hessian matrix in the BFGS represents the coefficient matrix of a system of linear equations in some sense, the approximated Hessian matrix can be a preconditioner. On the other hand, BFGS is required to store dense matrices and to invert them, which should be avoided on modern computers and supercomputers. To overcome these disadvantages, we therefore introduce a limited memory BFGS, which requires less memory space and less computational effort than the BFGS. In addition, a limited memory BFGS can be implemented with BLAS libraries, which are well optimized for target architectures. There are advantages and disadvantages to the Hessian matrix approximation becoming better as the Krylov solver iteration continues. The preconditioning matrix varies through Krylov solver iterations, and only flexible Krylov solvers can work well with the developed preconditioner. The GCR method, which is a flexible Krylov solver, is employed because of the prevalence of GCR as a Krylov solver with a variable preconditioner. As a result of the performance investigation, the new preconditioner indicates the following benefits: (1) The new preconditioner is robust; i.e., it converges while conventional preconditioners (the diagonal scaling, and the SSOR preconditioners) fail. (2) In the best case scenarios, it is over 10 times faster than conventional preconditioners on a CPU. (3) Because it requries only simple operations, it performs well on a GPGPU. In

  17. Nearly Interactive Parabolized Navier-Stokes Solver for High Speed Forebody and Inlet Flows

    NASA Technical Reports Server (NTRS)

    Benson, Thomas J.; Liou, May-Fun; Jones, William H.; Trefny, Charles J.

    2009-01-01

    A system of computer programs is being developed for the preliminary design of high speed inlets and forebodies. The system comprises four functions: geometry definition, flow grid generation, flow solver, and graphics post-processor. The system runs on a dedicated personal computer using the Windows operating system and is controlled by graphical user interfaces written in MATLAB (The Mathworks, Inc.). The flow solver uses the Parabolized Navier-Stokes equations to compute millions of mesh points in several minutes. Sample two-dimensional and three-dimensional calculations are demonstrated in the paper.

  18. Variants and extensions of a fast direct numerical cauchy-riemann solver, with illustrative applications

    NASA Technical Reports Server (NTRS)

    Martin, E. D.; Lomax, H.

    1977-01-01

    Revised and extended versions of a fast, direct (noniterative) numerical Cauchy-Riemann solver are presented for solving finite difference approximations of first order systems of partial differential equations. Although the difference operators treated are linear and elliptic, one significant application of these extended direct Cauchy-Riemann solvers is in the fast, semidirect (iterative) solution of fluid dynamic problems governed by the nonlinear mixed elliptic-hyperbolic equations of transonic flow. Different versions of the algorithms are derived and the corresponding FORTRAN computer programs for a simple example problem are described and listed. The algorithms are demonstrated to be efficient and accurate.

  19. DebrisInterMixing-2.3: a Finite Volume solver for three dimensional debris flow simulations based on a single calibration parameter - Part 1: Model description

    NASA Astrophysics Data System (ADS)

    von Boetticher, A.; Turowski, J. M.; McArdell, B. W.; Rickenmann, D.; Kirchner, J. W.

    2015-08-01

    Here we present a three-dimensional fluid dynamic solver that simulates debris flows as a mixture of two phases (gravel and fine material suspension) with a third unmixed phase representing the air and the free surface. We link all rheological parameters to the material composition, i.e., to water content, clay content and mineral composition, content of sand and gravel, and the gravel's friction angle; the user must specify only a single free model parameter. The Volume-Of-Fluid (VOF) approach is used to combine the three phases into a single cell-averaged Navier-Stokes equation for incompressible flow, based on code adapted from standard solvers of the Open-Source CFD software OpenFOAM. We present a stable implementation of a Coulomb-Viscoplastic model that represents the pressure-dependent flow behavior of the granular phase, and a Herschel-Bulkley representation of the interstitial fluid. The VOF method saves computational costs compared to drag-force based multiphase models. Thus depth-averaging is not necessary and complex three-dimensional flow structures can be simulated.

  20. Adaptive Multigrid Algorithm for the Lattice Wilson-Dirac Operator

    SciTech Connect

    Babich, R.; Brower, R. C.; Rebbi, C.; Brannick, J.; Clark, M. A.; Manteuffel, T. A.; McCormick, S. F.; Osborn, J. C.

    2010-11-12

    We present an adaptive multigrid solver for application to the non-Hermitian Wilson-Dirac system of QCD. The key components leading to the success of our proposed algorithm are the use of an adaptive projection onto coarse grids that preserves the near null space of the system matrix together with a simplified form of the correction based on the so-called {gamma}{sub 5}-Hermitian symmetry of the Dirac operator. We demonstrate that the algorithm nearly eliminates critical slowing down in the chiral limit and that it has weak dependence on the lattice volume.

  1. Adaptive multigrid algorithm for the lattice Wilson-Dirac operator.

    PubMed

    Babich, R; Brannick, J; Brower, R C; Clark, M A; Manteuffel, T A; McCormick, S F; Osborn, J C; Rebbi, C

    2010-11-12

    We present an adaptive multigrid solver for application to the non-Hermitian Wilson-Dirac system of QCD. The key components leading to the success of our proposed algorithm are the use of an adaptive projection onto coarse grids that preserves the near null space of the system matrix together with a simplified form of the correction based on the so-called γ5-Hermitian symmetry of the Dirac operator. We demonstrate that the algorithm nearly eliminates critical slowing down in the chiral limit and that it has weak dependence on the lattice volume. PMID:21231217

  2. A robust high-order ideal magnetohydrodynamic solver

    NASA Astrophysics Data System (ADS)

    Seal, David; Christlieb, Andrew; Feng, Xiao; Tang, Qi

    In this work we present a robust high-order numerical method for the ideal magnetohydrodynamics (MHD) equations. Our method is single-stage and single-step, and hence amenable to adaptive mesh refinement (AMR) technology. The numerical robustness of the scheme is realized by accomplishing a total of two unrelated tasks: we retain positivity of the density and pressure by limiting fluxes similar to what happens in a flux corrected transport method, and we obtain divergence free magnetic fields by implementing an unstaggered transport method for the evolution of the magnetic potential. We present numerical results in two and three dimensions that indicate the utility of the scheme. These results include several classical test problems such as Orzag-Tang, cloud shock interactions and blast wave problems.

  3. Hyperbolic self-gravity solver for large scale hydrodynamical simulations

    NASA Astrophysics Data System (ADS)

    Hirai, Ryosuke; Nagakura, Hiroki; Okawa, Hirotada; Fujisawa, Kotaro

    2016-04-01

    A new computationally efficient method has been introduced to treat self-gravity in Eulerian hydrodynamical simulations. It is applied simply by modifying the Poisson equation into an inhomogeneous wave equation. This roughly corresponds to the weak field limit of the Einstein equations in general relativity, and as long as the gravitation propagation speed is taken to be larger than the hydrodynamical characteristic speed, the results agree with solutions for the Poisson equation. The solutions almost perfectly agree if the domain is taken large enough, or appropriate boundary conditions are given. Our new method cannot only significantly reduce the computational time compared with existent methods, but is also fully compatible with massive parallel computation, nested grids, and adaptive mesh refinement techniques, all of which can accelerate the progress in computational astrophysics and cosmology.

  4. An implementation of a chemical and thermal nonequilibrium flow solver on unstructured meshes and application to blunt bodies

    NASA Technical Reports Server (NTRS)

    Prabhu, Ramadas K.

    1994-01-01

    This paper presents a nonequilibrium flow solver, implementation of the algorithm on unstructured meshes, and application to hypersonic flow past blunt bodies. Air is modeled as a mixture of five chemical species, namely O2, N2, O, NO, and N, having two temperatures namely translational and vibrational. The solution algorithm is a cell centered, point implicit upwind scheme that employs Roe's flux difference splitting technique. Implementation of this algorithm on unstructured meshes is described. The computer code is applied to solve Mach 15 flow with and without a Type IV shock interference on a cylindrical body of 2.5mm radius representing a cowl lip. Adaptively generated meshes are employed, and the meshes are refined several times until the solution exhibits detailed flow features and surface pressure and heat flux distributions. Effects of a catalytic wall on surface heat flux distribution are studied. For the Mach 15 Type IV shock interference flow, present results showed a peak heat flux of 544 MW/m2 for a fully catalytic wall and 431 MW/m(exp 2) for a noncatalytic wall. Some of the results are compared with available computational data.

  5. Performance Comparison of a Matrix Solver on a Heterogeneous Network Using Two Implementations of MPI: MPICH and LAM

    NASA Technical Reports Server (NTRS)

    Phillips, Jennifer K.

    1995-01-01

    Two of the current and most popular implementations of the Message-Passing Standard, Message Passing Interface (MPI), were contrasted: MPICH by Argonne National Laboratory, and LAM by the Ohio Supercomputer Center at Ohio State University. A parallel skyline matrix solver was adapted to be run in a heterogeneous environment using MPI. The Message-Passing Interface Forum was held in May 1994 which lead to a specification of library functions that implement the message-passing model of parallel communication. LAM, which creates it's own environment, is more robust in a highly heterogeneous network. MPICH uses the environment native to the machine architecture. While neither of these free-ware implementations provides the performance of native message-passing or vendor's implementations, MPICH begins to approach that performance on the SP-2. The machines used in this study were: IBM RS6000, 3 Sun4, SGI, and the IBM SP-2. Each machine is unique and a few machines required specific modifications during the installation. When installed correctly, both implementations worked well with only minor problems.

  6. Simulation of Unsteady Flows Using an Unstructured Navier-Stokes Solver on Moving and Stationary Grids

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Vatsa, Veer N.; Atkins, Harold L.

    2005-01-01

    We apply an unsteady Reynolds-averaged Navier-Stokes (URANS) solver for unstructured grids to unsteady flows on moving and stationary grids. Example problems considered are relevant to active flow control and stability and control. Computational results are presented using the Spalart-Allmaras turbulence model and are compared to experimental data. The effect of grid and time-step refinement are examined.

  7. A Flexible CUDA LU-based Solver for Small, Batched Linear Systems

    SciTech Connect

    Tumeo, Antonino; Gawande, Nitin A.; Villa, Oreste

    2014-06-09

    This chapter presents the implementation of a batched CUDA solver based on LU factorization for small linear systems. This solver may be used in applications such as reactive flow transport models, which apply the Newton-Raphson technique to linearize and iteratively solve the sets of non linear equations that represent the reactions for ten of thousands to millions of physical locations. The implementation exploits somewhat counterintuitive GPGPU programming techniques: it assigns the solution of a matrix (representing a system) to a single CUDA thread, does not exploit shared memory and employs dynamic memory allocation on the GPUs. These techniques enable our implementation to simultaneously solve sets of systems with over 100 equations and to employ LU decomposition with complete pivoting, providing the higher numerical accuracy required by certain applications. Other currently available solutions for batched linear solvers are limited by size and only support partial pivoting, although they may result faster in certain conditions. We discuss the code of our implementation and present a comparison with the other implementations, discussing the various tradeoffs in terms of performance and flexibility. This work will enable developers that need batched linear solvers to choose whichever implementation is more appropriate to the features and the requirements of their applications, and even to implement dynamic switching approaches that can choose the best implementation depending on the input data.

  8. Implementation of a parallel unstructured Euler solver on shared and distributed memory architectures

    NASA Technical Reports Server (NTRS)

    Mavriplis, D. J.; Das, Raja; Saltz, Joel; Vermeland, R. E.

    1992-01-01

    An efficient three dimensional unstructured Euler solver is parallelized on a Cray Y-MP C90 shared memory computer and on an Intel Touchstone Delta distributed memory computer. This paper relates the experiences gained and describes the software tools and hardware used in this study. Performance comparisons between two differing architectures are made.

  9. Preconditioned implicit solvers for the Navier-Stokes equations on distributed-memory machines

    NASA Technical Reports Server (NTRS)

    Ajmani, Kumud; Liou, Meng-Sing; Dyson, Rodger W.

    1994-01-01

    The GMRES method is parallelized, and combined with local preconditioning to construct an implicit parallel solver to obtain steady-state solutions for the Navier-Stokes equations of fluid flow on distributed-memory machines. The new implicit parallel solver is designed to preserve the convergence rate of the equivalent 'serial' solver. A static domain-decomposition is used to partition the computational domain amongst the available processing nodes of the parallel machine. The SPMD (Single-Program Multiple-Data) programming model is combined with message-passing tools to develop the parallel code on a 32-node Intel Hypercube and a 512-node Intel Delta machine. The implicit parallel solver is validated for internal and external flow problems, and is found to compare identically with flow solutions obtained on a Cray Y-MP/8. A peak computational speed of 2300 MFlops/sec has been achieved on 512 nodes of the Intel Delta machine,k for a problem size of 1024 K equations (256 K grid points).

  10. VDJSeq-Solver: In Silico V(D)J Recombination Detection Tool

    PubMed Central

    Paciello, Giulia; Acquaviva, Andrea; Pighi, Chiara; Ferrarini, Alberto; Macii, Enrico; Zamo’, Alberto; Ficarra, Elisa

    2015-01-01

    In this paper we present VDJSeq-Solver, a methodology and tool to identify clonal lymphocyte populations from paired-end RNA Sequencing reads derived from the sequencing of mRNA neoplastic cells. The tool detects the main clone that characterises the tissue of interest by recognizing the most abundant V(D)J rearrangement among the existing ones in the sample under study. The exact sequence of the clone identified is capable of accounting for the modifications introduced by the enzymatic processes. The proposed tool overcomes limitations of currently available lymphocyte rearrangements recognition methods, working on a single sequence at a time, that are not applicable to high-throughput sequencing data. In this work, VDJSeq-Solver has been applied to correctly detect the main clone and identify its sequence on five Mantle Cell Lymphoma samples; then the tool has been tested on twelve Diffuse Large B-Cell Lymphoma samples. In order to comply with the privacy, ethics and intellectual property policies of the University Hospital and the University of Verona, data is available upon request to supporto.utenti@ateneo.univr.it after signing a mandatory Materials Transfer Agreement. VDJSeq-Solver JAVA/Perl/Bash software implementation is free and available at http://eda.polito.it/VDJSeq-Solver/. PMID:25799103

  11. Efficient Solvers for Linear Elasticity Problems Based on the Discrete Fourier Transform and TFETI Decomposition

    NASA Astrophysics Data System (ADS)

    Mocek, Lukas; Kozubek, Tomas

    2011-09-01

    The paper deals with the numerical solution of elliptic boundary value problems for 2D linear elasticity using the fictitious domain method in combination with the discrete Fourier transform and the FETI domain decomposition. We briefly mention the theoretical background of these methods, introduce resulting solvers, and demonstrate their efficiency on model benchmarks.

  12. Determining the Optimal Values of Exponential Smoothing Constants--Does Solver Really Work?

    ERIC Educational Resources Information Center

    Ravinder, Handanhal V.

    2013-01-01

    A key issue in exponential smoothing is the choice of the values of the smoothing constants used. One approach that is becoming increasingly popular in introductory management science and operations management textbooks is the use of Solver, an Excel-based non-linear optimizer, to identify values of the smoothing constants that minimize a measure…

  13. New preconditioning strategy for Jacobian-free solvers for variably saturated flows with Richards’ equation

    DOE PAGESBeta

    Lipnikov, Konstantin; Moulton, David; Svyatskiy, Daniil

    2016-08-01

    We develop a new approach for solving the nonlinear Richards’ equation arising in variably saturated flow modeling. The growing complexity of geometric models for simulation of subsurface flows leads to the necessity of using unstructured meshes and advanced discretization methods. Typically, a numerical solution is obtained by first discretizing PDEs and then solving the resulting system of nonlinear discrete equations with a Newton-Raphson-type method. Efficiency and robustness of the existing solvers rely on many factors, including an empiric quality control of intermediate iterates, complexity of the employed discretization method and a customized preconditioner. We propose and analyze a new preconditioningmore » strategy that is based on a stable discretization of the continuum Jacobian. We will show with numerical experiments for challenging problems in subsurface hydrology that this new preconditioner improves convergence of the existing Jacobian-free solvers 3-20 times. Furthermore, we show that the Picard method with this preconditioner becomes a more efficient nonlinear solver than a few widely used Jacobian-free solvers.« less

  14. Improved implementation of the HLL approximate Riemann solver for one-dimensional open channel flows

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Several new techniques are proposed to overcome the deficiencies in the conventional formulation of the approximate Riemann solvers for one-dimensional open channel flows, which include numerical imbalance and inaccuracy in the solution of discharge. The former arises in the case of irregular geomet...

  15. A fast parallel solver for the forward problem in electrical impedance tomography.

    PubMed

    Jehl, Markus; Dedner, Andreas; Betcke, Timo; Aristovich, Kirill; Klöfkorn, Robert; Holder, David

    2015-01-01

    Electrical impedance tomography (EIT) is a noninvasive imaging modality, where imperceptible currents are applied to the skin and the resulting surface voltages are measured. It has the potential to distinguish between ischaemic and haemorrhagic stroke with a portable and inexpensive device. The image reconstruction relies on an accurate forward model of the experimental setup. Because of the relatively small signal in stroke EIT, the finite-element modeling requires meshes of more than 10 million elements. To study the requirements in the forward modeling in EIT and also to reduce the time for experimental image acquisition, it is necessary to reduce the run time of the forward computation. We show the implementation of a parallel forward solver for EIT using the Dune-Fem C++ library and demonstrate its performance on many CPU's of a computer cluster. For a typical EIT application a direct solver was significantly slower and not an alternative to iterative solvers with multigrid preconditioning. With this new solver, we can compute the forward solutions and the Jacobian matrix of a typical EIT application with 30 electrodes on a 15-million element mesh in less than 15 min. This makes it a valuable tool for simulation studies and EIT applications with high precision requirements. It is freely available for download. PMID:25069109

  16. Flowfield Comparisons from Three Navier-Stokes Solvers for an Axisymmetric Separate Flow Jet

    NASA Technical Reports Server (NTRS)

    Koch, L. Danielle; Bridges, James; Khavaran, Abbas

    2002-01-01

    To meet new noise reduction goals, many concepts to enhance mixing in the exhaust jets of turbofan engines are being studied. Accurate steady state flowfield predictions from state-of-the-art computational fluid dynamics (CFD) solvers are needed as input to the latest noise prediction codes. The main intent of this paper was to ascertain that similar Navier-Stokes solvers run at different sites would yield comparable results for an axisymmetric two-stream nozzle case. Predictions from the WIND and the NPARC codes are compared to previously reported experimental data and results from the CRAFT Navier-Stokes solver. Similar k-epsilon turbulence models were employed in each solver, and identical computational grids were used. Agreement between experimental data and predictions from each code was generally good for mean values. All three codes underpredict the maximum value of turbulent kinetic energy. The predicted locations of the maximum turbulent kinetic energy were farther downstream than seen in the data. A grid study was conducted using the WIND code, and comments about convergence criteria and grid requirements for CFD solutions to be used as input for noise prediction computations are given. Additionally, noise predictions from the MGBK code, using the CFD results from the CRAFT code, NPARC, and WIND as input are compared to data.

  17. Fast linear solver for radiative transport equation with multiple right hand sides in diffuse optical tomography

    NASA Astrophysics Data System (ADS)

    Jia, Jingfei; Kim, Hyun K.; Hielscher, Andreas H.

    2015-12-01

    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.

  18. VDJSeq-Solver: in silico V(D)J recombination detection tool.

    PubMed

    Paciello, Giulia; Acquaviva, Andrea; Pighi, Chiara; Ferrarini, Alberto; Macii, Enrico; Zamo', Alberto; Ficarra, Elisa

    2015-01-01

    In this paper we present VDJSeq-Solver, a methodology and tool to identify clonal lymphocyte populations from paired-end RNA Sequencing reads derived from the sequencing of mRNA neoplastic cells. The tool detects the main clone that characterises the tissue of interest by recognizing the most abundant V(D)J rearrangement among the existing ones in the sample under study. The exact sequence of the clone identified is capable of accounting for the modifications introduced by the enzymatic processes. The proposed tool overcomes limitations of currently available lymphocyte rearrangements recognition methods, working on a single sequence at a time, that are not applicable to high-throughput sequencing data. In this work, VDJSeq-Solver has been applied to correctly detect the main clone and identify its sequence on five Mantle Cell Lymphoma samples; then the tool has been tested on twelve Diffuse Large B-Cell Lymphoma samples. In order to comply with the privacy, ethics and intellectual property policies of the University Hospital and the University of Verona, data is available upon request to supporto.utenti@ateneo.univr.it after signing a mandatory Materials Transfer Agreement. VDJSeq-Solver JAVA/Perl/Bash software implementation is free and available at http://eda.polito.it/VDJSeq-Solver/. PMID:25799103

  19. New preconditioning strategy for Jacobian-free solvers for variably saturated flows with Richards' equation

    NASA Astrophysics Data System (ADS)

    Lipnikov, Konstantin; Moulton, David; Svyatskiy, Daniil

    2016-08-01

    We develop a new approach for solving the nonlinear Richards' equation arising in variably saturated flow modeling. The growing complexity of geometric models for simulation of subsurface flows leads to the necessity of using unstructured meshes and advanced discretization methods. Typically, a numerical solution is obtained by first discretizing PDEs and then solving the resulting system of nonlinear discrete equations with a Newton-Raphson-type method. Efficiency and robustness of the existing solvers rely on many factors, including an empiric quality control of intermediate iterates, complexity of the employed discretization method and a customized preconditioner. We propose and analyze a new preconditioning strategy that is based on a stable discretization of the continuum Jacobian. We will show with numerical experiments for challenging problems in subsurface hydrology that this new preconditioner improves convergence of the existing Jacobian-free solvers 3-20 times. We also show that the Picard method with this preconditioner becomes a more efficient nonlinear solver than a few widely used Jacobian-free solvers.

  20. A Navier-Stokes solver using the LU-SSOR TVD algorithm

    NASA Technical Reports Server (NTRS)

    Yoon, Seokkwan

    1987-01-01

    A new Navier-Stokes solver is developed by combining the efficiency of the LU-SSOR scheme and the accuracy of the flux-limited dissipation scheme. Application to laminar and turbulent flows and hypersonic flows proves the reliability of the new algorithm.

  1. A Comparison of the Intellectual Abilities of Good and Poor Problem Solvers: An Exploratory Study.

    ERIC Educational Resources Information Center

    Meyer, Ruth Ann

    This study examined a selected sample of fourth-grade students who had been previously identified as good or poor problem solvers. The pupils were compared on variables considered as "reference tests" for Verbal, Induction, Numerical, Word Fluency, Memory, Spatial Visualization, and Perceptual Speed abilities. The data were compiled to indicate…

  2. Grid adaptation using chimera composite overlapping meshes

    NASA Technical Reports Server (NTRS)

    Kao, Kai-Hsiung; Liou, Meng-Sing; Chow, Chuen-Yen

    1994-01-01

    The objective of this paper is to perform grid adaptation using composite overlapping meshes in regions of large gradient to accurately capture the salient features during computation. The chimera grid scheme, a multiple overset mesh technique, is used in combination with a Navier-Stokes solver. The numerical solution is first converged to a steady state based on an initial coarse mesh. Solution-adaptive enhancement is then performed by using a secondary fine grid system which oversets on top of the base grid in the high-gradient region, but without requiring the mesh boundaries to join in any special way. Communications through boundary interfaces between those separated grids are carried out using trilinear interpolation. Application to the Euler equations for shock reflections and to shock wave/boundary layer interaction problem are tested. With the present method, the salient features are well-resolved.

  3. Grid adaptation using Chimera composite overlapping meshes

    NASA Technical Reports Server (NTRS)

    Kao, Kai-Hsiung; Liou, Meng-Sing; Chow, Chuen-Yen

    1993-01-01

    The objective of this paper is to perform grid adaptation using composite over-lapping meshes in regions of large gradient to capture the salient features accurately during computation. The Chimera grid scheme, a multiple overset mesh technique, is used in combination with a Navier-Stokes solver. The numerical solution is first converged to a steady state based on an initial coarse mesh. Solution-adaptive enhancement is then performed by using a secondary fine grid system which oversets on top of the base grid in the high-gradient region, but without requiring the mesh boundaries to join in any special way. Communications through boundary interfaces between those separated grids are carried out using tri-linear interpolation. Applications to the Euler equations for shock reflections and to a shock wave/boundary layer interaction problem are tested. With the present method, the salient features are well resolved.

  4. Conservative Smoothing on an Adaptive Quadrilateral Grid

    NASA Astrophysics Data System (ADS)

    Sun, M.; Takayama, K.

    1999-03-01

    The Lax-Wendroff scheme can be freed of spurious oscillations by introducing conservative smoothing. In this paper the approach is first tested in 1-D modeling equations and then extended to multidimensional flows by the finite volume method. The scheme is discretized by a space-splitting method on an adaptive quadrilateral grid. The artificial viscosity coefficients in the conservative smoothing step are specially designed to capture slipstreams and vortices. Algorithms are programmed using a vectorizable data structure, under which not only the flow solver but also the adaptation procedure is well vectorized. The good resolution and high efficiency of the approach are demonstrated in calculating both unsteady and steady compressible flows with either weak or strong shock waves.

  5. Adaptive Skin Meshes Coarsening for Biomolecular Simulation.

    PubMed

    Shi, Xinwei; Koehl, Patrice

    2011-06-01

    In this paper, we present efficient algorithms for generating hierarchical molecular skin meshes with decreasing size and guaranteed quality. Our algorithms generate a sequence of coarse meshes for both the surfaces and the bounded volumes. Each coarser surface mesh is adaptive to the surface curvature and maintains the topology of the skin surface with guaranteed mesh quality. The corresponding tetrahedral mesh is conforming to the interface surface mesh and contains high quality tetrahedral that decompose both the interior of the molecule and the surrounding region (enclosed in a sphere). Our hierarchical tetrahedral meshes have a number of advantages that will facilitate fast and accurate multigrid PDE solvers. Firstly, the quality of both the surface triangulations and tetrahedral meshes is guaranteed. Secondly, the interface in the tetrahedral mesh is an accurate approximation of the molecular boundary. In particular, all the boundary points lie on the skin surface. Thirdly, our meshes are Delaunay meshes. Finally, the meshes are adaptive to the geometry. PMID:21779137

  6. Grid adaption using Chimera composite overlapping meshes

    NASA Technical Reports Server (NTRS)

    Kao, Kai-Hsiung; Liou, Meng-Sing; Chow, Chuen-Yen

    1993-01-01

    The objective of this paper is to perform grid adaptation using composite over-lapping meshes in regions of large gradient to capture the salient features accurately during computation. The Chimera grid scheme, a multiple overset mesh technique, is used in combination with a Navier-Stokes solver. The numerical solution is first converged to a steady state based on an initial coarse mesh. Solution-adaptive enhancement is then performed by using a secondary fine grid system which oversets on top of the base grid in the high-gradient region, but without requiring the mesh boundaries to join in any special way. Communications through boundary interfaces between those separated grids are carried out using tri-linear interpolation. Applications to the Euler equations for shock reflections and to a shock wave/boundary layer interaction problem are tested. With the present method, the salient features are well resolved.

  7. Adaptive Skin Meshes Coarsening for Biomolecular Simulation

    PubMed Central

    Shi, Xinwei; Koehl, Patrice

    2011-01-01

    In this paper, we present efficient algorithms for generating hierarchical molecular skin meshes with decreasing size and guaranteed quality. Our algorithms generate a sequence of coarse meshes for both the surfaces and the bounded volumes. Each coarser surface mesh is adaptive to the surface curvature and maintains the topology of the skin surface with guaranteed mesh quality. The corresponding tetrahedral mesh is conforming to the interface surface mesh and contains high quality tetrahedral that decompose both the interior of the molecule and the surrounding region (enclosed in a sphere). Our hierarchical tetrahedral meshes have a number of advantages that will facilitate fast and accurate multigrid PDE solvers. Firstly, the quality of both the surface triangulations and tetrahedral meshes is guaranteed. Secondly, the interface in the tetrahedral mesh is an accurate approximation of the molecular boundary. In particular, all the boundary points lie on the skin surface. Thirdly, our meshes are Delaunay meshes. Finally, the meshes are adaptive to the geometry. PMID:21779137

  8. Transonic Drag Prediction on a DLR-F6 Transport Configuration Using Unstructured Grid Solvers

    NASA Technical Reports Server (NTRS)

    Lee-Rausch, E. M.; Frink, N. T.; Mavriplis, D. J.; Rausch, R. D.; Milholen, W. E.

    2004-01-01

    A second international AIAA Drag Prediction Workshop (DPW-II) was organized and held in Orlando Florida on June 21-22, 2003. The primary purpose was to inves- tigate the code-to-code uncertainty. address the sensitivity of the drag prediction to grid size and quantify the uncertainty in predicting nacelle/pylon drag increments at a transonic cruise condition. This paper presents an in-depth analysis of the DPW-II computational results from three state-of-the-art unstructured grid Navier-Stokes flow solvers exercised on similar families of tetrahedral grids. The flow solvers are USM3D - a tetrahedral cell-centered upwind solver. FUN3D - a tetrahedral node-centered upwind solver, and NSU3D - a general element node-centered central-differenced solver. For the wingbody, the total drag predicted for a constant-lift transonic cruise condition showed a decrease in code-to-code variation with grid refinement as expected. For the same flight condition, the wing/body/nacelle/pylon total drag and the nacelle/pylon drag increment predicted showed an increase in code-to-code variation with grid refinement. Although the range in total drag for the wingbody fine grids was only 5 counts, a code-to-code comparison of surface pressures and surface restricted streamlines indicated that the three solvers were not all converging to the same flow solutions- different shock locations and separation patterns were evident. Similarly, the wing/body/nacelle/pylon solutions did not appear to be converging to the same flow solutions. Overall, grid refinement did not consistently improve the correlation with experimental data for either the wingbody or the wing/body/nacelle pylon configuration. Although the absolute values of total drag predicted by two of the solvers for the medium and fine grids did not compare well with the experiment, the incremental drag predictions were within plus or minus 3 counts of the experimental data. The correlation with experimental incremental drag was not

  9. Adaptive Algebraic Multigrid for Finite Element Elliptic Equations with Random Coefficients

    SciTech Connect

    Kalchev, D

    2012-04-02

    This thesis presents a two-grid algorithm based on Smoothed Aggregation Spectral Element Agglomeration Algebraic Multigrid (SA-{rho}AMGe) combined with adaptation. The aim is to build an efficient solver for the linear systems arising from discretization of second-order elliptic partial differential equations (PDEs) with stochastic coefficients. Examples include PDEs that model subsurface flow with random permeability field. During a Markov Chain Monte Carlo (MCMC) simulation process, that draws PDE coefficient samples from a certain distribution, the PDE coefficients change, hence the resulting linear systems to be solved change. At every such step the system (discretized PDE) needs to be solved and the computed solution used to evaluate some functional(s) of interest that then determine if the coefficient sample is acceptable or not. The MCMC process is hence computationally intensive and requires the solvers used to be efficient and fast. This fact that at every step of MCMC the resulting linear system changes, makes an already existing solver built for the old problem perhaps not as efficient for the problem corresponding to the new sampled coefficient. This motivates the main goal of our study, namely, to adapt an already existing solver to handle the problem (with changed coefficient) with the objective to achieve this goal to be faster and more efficient than building a completely new solver from scratch. Our approach utilizes the local element matrices (for the problem with changed coefficients) to build local problems associated with constructed by the method agglomerated elements (a set of subdomains that cover the given computational domain). We solve a generalized eigenproblem for each set in a subspace spanned by the previous local coarse space (used for the old solver) and a vector, component of the error, that the old solver cannot handle. A portion of the spectrum of these local eigen-problems (corresponding to eigenvalues close to zero) form the

  10. Finite element solver for 3-D compressible viscous flows

    NASA Technical Reports Server (NTRS)

    Reddy, K. C.; Reddy, J. N.

    1986-01-01

    The space shuttle main engine (SSME) has extremely complex internal flow structure. The geometry of the flow domain is three-dimensional with complicated topology. The flow is compressible, viscous, and turbulent with large gradients in flow quantities and regions of recirculations. The analysis of the flow field in SSME involves several tedious steps. One is the geometrical modeling of the particular zone of the SSME being studied. Accessing the geometry definition, digitalizing it, and developing surface interpolations suitable for an interior grid generator require considerable amount of manual labor. There are several types of grid generators available with some general-purpose finite element programs. An efficient and robust computational scheme for solving 3D Navier-Stokes equations has to be implemented. Post processing software has to be adapted to visualize and analyze the computed 3D flow field. The progress made in a project to develop software for the analysis of the flow is discussed. The technical approach to the development of the finite element scheme and the relaxation procedure are discussed. The three dimensional finite element code for the compressible Navier-Stokes equations is listed.

  11. Vortex-dominated conical-flow computations using unstructured adaptively-refined meshes

    NASA Technical Reports Server (NTRS)

    Batina, John T.

    1989-01-01

    A conical Euler/Navier-Stokes algorithm is presented for the computation of vortex-dominated flows. The flow solver involves a multistage Runge-Kutta time stepping scheme which uses a finite-volume spatial discretization on an unstructured grid made up of triangles. The algorithm also employs an adaptive mesh refinement procedure which enriches the mesh locally to more accurately resolve the vortical flow features. Results are presented for several highly-swept delta wing and circular cone cases at high angles of attack and at supersonic freestream flow conditions. Accurate solutions were obtained more efficiently when adaptive mesh refinement was used in contrast with refining the grid globally. The paper presents descriptions of the conical Euler/Navier-Stokes flow solver and adaptive mesh refinement procedures along with results which demonstrate the capability.

  12. Adaptive Finite Element Methods in Geodynamics

    NASA Astrophysics Data System (ADS)

    Davies, R.; Davies, H.; Hassan, O.; Morgan, K.; Nithiarasu, P.

    2006-12-01

    Adaptive finite element methods are presented for improving the quality of solutions to two-dimensional (2D) and three-dimensional (3D) convection dominated problems in geodynamics. The methods demonstrate the application of existing technology in the engineering community to problems within the `solid' Earth sciences. Two-Dimensional `Adaptive Remeshing': The `remeshing' strategy introduced in 2D adapts the mesh automatically around regions of high solution gradient, yielding enhanced resolution of the associated flow features. The approach requires the coupling of an automatic mesh generator, a finite element flow solver and an error estimator. In this study, the procedure is implemented in conjunction with the well-known geodynamical finite element code `ConMan'. An unstructured quadrilateral mesh generator is utilised, with mesh adaptation accomplished through regeneration. This regeneration employs information provided by an interpolation based local error estimator, obtained from the computed solution on an existing mesh. The technique is validated by solving thermal and thermo-chemical problems with known benchmark solutions. In a purely thermal context, results illustrate that the method is highly successful, improving solution accuracy whilst increasing computational efficiency. For thermo-chemical simulations the same conclusions can be drawn. However, results also demonstrate that the grid based methods employed for simulating the compositional field are not competitive with the other methods (tracer particle and marker chain) currently employed in this field, even at the higher spatial resolutions allowed by the adaptive grid strategies. Three-Dimensional Adaptive Multigrid: We extend the ideas from our 2D work into the 3D realm in the context of a pre-existing 3D-spherical mantle dynamics code, `TERRA'. In its original format, `TERRA' is computationally highly efficient since it employs a multigrid solver that depends upon a grid utilizing a clever

  13. Coupling of a compressible vortex particle-mesh method with a near-body compressible discontinuous Galerkin solver

    NASA Astrophysics Data System (ADS)

    Parmentier, Philippe; Winckelmans, Gregoire; Chatelain, Philippe; Hillewaert, Koen

    2015-11-01

    A hybrid approach, coupling a compressible vortex particle-mesh method (CVPM, also with efficient Poisson solver) and a high order compressible discontinuous Galerkin Eulerian solver, is being developed in order to efficiently simulate flows past bodies; also in the transonic regime. The Eulerian solver is dedicated to capturing the anisotropic flow structures in the near-wall region whereas the CVPM solver is exploited away from the body and in the wake. An overlapping domain decomposition approach is used. The Eulerian solver, which captures the near-body region, also corrects the CVPM solution in that region at every time step. The CVPM solver, which captures the region away from the body and the wake, also provides the outer boundary conditions to the Eulerian solver. Because of the coupling, a boundary element method is also required for consistency. The approach is assessed on typical 2D benchmark cases. Supported by the Fund for Research Training in Industry and Agriculture (F.R.I.A.).

  14. High-performance parallel solver for 3D time-dependent Schrodinger equation for large-scale nanosystems

    NASA Astrophysics Data System (ADS)

    Gainullin, I. K.; Sonkin, M. A.

    2015-03-01

    A parallelized three-dimensional (3D) time-dependent Schrodinger equation (TDSE) solver for one-electron systems is presented in this paper. The TDSE Solver is based on the finite-difference method (FDM) in Cartesian coordinates and uses a simple and explicit leap-frog numerical scheme. The simplicity of the numerical method provides very efficient parallelization and high performance of calculations using Graphics Processing Units (GPUs). For example, calculation of 106 time-steps on the 1000ṡ1000ṡ1000 numerical grid (109 points) takes only 16 hours on 16 Tesla M2090 GPUs. The TDSE Solver demonstrates scalability (parallel efficiency) close to 100% with some limitations on the problem size. The TDSE Solver is validated by calculation of energy eigenstates of the hydrogen atom (13.55 eV) and affinity level of H- ion (0.75 eV). The comparison with other TDSE solvers shows that a GPU-based TDSE Solver is 3 times faster for the problems of the same size and with the same cost of computational resources. The usage of a non-regular Cartesian grid or problem-specific non-Cartesian coordinates increases this benefit up to 10 times. The TDSE Solver was applied to the calculation of the resonant charge transfer (RCT) in nanosystems, including several related physical problems, such as electron capture during H+-H0 collision and electron tunneling between H- ion and thin metallic island film.

  15. Unstructured Adaptive Grid Computations on an Array of SMPs

    NASA Technical Reports Server (NTRS)

    Biswas, Rupak; Pramanick, Ira; Sohn, Andrew; Simon, Horst D.

    1996-01-01

    Dynamic load balancing is necessary for parallel adaptive methods to solve unsteady CFD problems on unstructured grids. We have presented such a dynamic load balancing framework called JOVE, in this paper. Results on a four-POWERnode POWER CHALLENGEarray demonstrated that load balancing gives significant performance improvements over no load balancing for such adaptive computations. The parallel speedup of JOVE, implemented using MPI on the POWER CHALLENCEarray, was significant, being as high as 31 for 32 processors. An implementation of JOVE that exploits 'an array of SMPS' architecture was also studied; this hybrid JOVE outperformed flat JOVE by up to 28% on the meshes and adaption models tested. With large, realistic meshes and actual flow-solver and adaption phases incorporated into JOVE, hybrid JOVE can be expected to yield significant advantage over flat JOVE, especially as the number of processors is increased, thus demonstrating the scalability of an array of SMPs architecture.

  16. Adaptive Development

    NASA Technical Reports Server (NTRS)

    2005-01-01

    The goal of this research is to develop and demonstrate innovative adaptive seal technologies that can lead to dramatic improvements in engine performance, life, range, and emissions, and enhance operability for next generation gas turbine engines. This work is concentrated on the development of self-adaptive clearance control systems for gas turbine engines. Researchers have targeted the high-pressure turbine (HPT) blade tip seal location for following reasons: Current active clearance control (ACC) systems (e.g., thermal case-cooling schemes) cannot respond to blade tip clearance changes due to mechanical, thermal, and aerodynamic loads. As such they are prone to wear due to the required tight running clearances during operation. Blade tip seal wear (increased clearances) reduces engine efficiency, performance, and service life. Adaptive sealing technology research has inherent impact on all envisioned 21st century propulsion systems (e.g. distributed vectored, hybrid and electric drive propulsion concepts).

  17. Pulsed plane wave analytic solutions for generic shapes and the validation of Maxwell's equations solvers

    NASA Technical Reports Server (NTRS)

    Yarrow, Maurice; Vastano, John A.; Lomax, Harvard

    1992-01-01

    Generic shapes are subjected to pulsed plane waves of arbitrary shape. The resulting scattered electromagnetic fields are determined analytically. These fields are then computed efficiently at field locations for which numerically determined EM fields are required. Of particular interest are the pulsed waveform shapes typically utilized by radar systems. The results can be used to validate the accuracy of finite difference time domain Maxwell's equations solvers. A two-dimensional solver which is second- and fourth-order accurate in space and fourth-order accurate in time is examined. Dielectric media properties are modeled by a ramping technique which simplifies the associated gridding of body shapes. The attributes of the ramping technique are evaluated by comparison with the analytic solutions.

  18. An approximate Riemann solver for magnetohydrodynamics (that works in more than one dimension)

    NASA Technical Reports Server (NTRS)

    Powell, Kenneth G.

    1994-01-01

    An approximate Riemann solver is developed for the governing equations of ideal magnetohydrodynamics (MHD). The Riemann solver has an eight-wave structure, where seven of the waves are those used in previous work on upwind schemes for MHD, and the eighth wave is related to the divergence of the magnetic field. The structure of the eighth wave is not immediately obvious from the governing equations as they are usually written, but arises from a modification of the equations that is presented in this paper. The addition of the eighth wave allows multidimensional MHD problems to be solved without the use of staggered grids or a projection scheme, one or the other of which was necessary in previous work on upwind schemes for MHD. A test problem made up of a shock tube with rotated initial conditions is solved to show that the two-dimensional code yields answers consistent with the one-dimensional methods developed previously.

  19. Linear optical response of finite systems using multishift linear system solvers

    SciTech Connect

    Hübener, Hannes; Giustino, Feliciano

    2014-07-28

    We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.

  20. Fluid structure interaction solver coupled with volume of fluid method for two-phase flow simulations

    NASA Astrophysics Data System (ADS)

    Cerroni, D.; Fancellu, L.; Manservisi, S.; Menghini, F.

    2016-06-01

    In this work we propose to study the behavior of a solid elastic object that interacts with a multiphase flow. Fluid structure interaction and multiphase problems are of great interest in engineering and science because of many potential applications. The study of this interaction by coupling a fluid structure interaction (FSI) solver with a multiphase problem could open a large range of possibilities in the investigation of realistic problems. We use a FSI solver based on a monolithic approach, while the two-phase interface advection and reconstruction is computed in the framework of a Volume of Fluid method which is one of the more popular algorithms for two-phase flow problems. The coupling between the FSI and VOF algorithm is efficiently handled with the use of MEDMEM libraries implemented in the computational platform Salome. The numerical results of a dam break problem over a deformable solid are reported in order to show the robustness and stability of this numerical approach.

  1. A matrix-form GSM-CFD solver for incompressible fluids and its application to hemodynamics

    NASA Astrophysics Data System (ADS)

    Yao, Jianyao; Liu, G. R.

    2014-10-01

    A GSM-CFD solver for incompressible flows is developed based on the gradient smoothing method (GSM). A matrix-form algorithm and corresponding data structure for GSM are devised to efficiently approximate the spatial gradients of field variables using the gradient smoothing operation. The calculated gradient values on various test fields show that the proposed GSM is capable of exactly reproducing linear field and of second order accuracy on all kinds of meshes. It is found that the GSM is much more robust to mesh deformation and therefore more suitable for problems with complicated geometries. Integrated with the artificial compressibility approach, the GSM is extended to solve the incompressible flows. As an example, the flow simulation of carotid bifurcation is carried out to show the effectiveness of the proposed GSM-CFD solver. The blood is modeled as incompressible Newtonian fluid and the vessel is treated as rigid wall in this paper.

  2. Analysis, tuning and comparison of two general sparse solvers for distributed memory computers

    SciTech Connect

    Amestoy, P.R.; Duff, I.S.; L'Excellent, J.-Y.; Li, X.S.

    2000-06-30

    We describe the work performed in the context of a Franco-Berkeley funded project between NERSC-LBNL located in Berkeley (USA) and CERFACS-ENSEEIHT located in Toulouse (France). We discuss both the tuning and performance analysis of two distributed memory sparse solvers (superlu from Berkeley and mumps from Toulouse) on the 512 processor Cray T3E from NERSC (Lawrence Berkeley National Laboratory). This project gave us the opportunity to improve the algorithms and add new features to the codes. We then quite extensively analyze and compare the two approaches on a set of large problems from real applications. We further explain the main differences in the behavior of the approaches on artificial regular grid problems. As a conclusion to this activity report, we mention a set of parallel sparse solvers on which this type of study should be extended.

  3. A catheterization-training simulator based on a fast multigrid solver.

    PubMed

    Li, Shun; Guo, Jixiang; Wang, Qiong; Meng, Qiang; Chui, Yim-Pan; Qin, Jing; Heng, Pheng-Ann

    2012-01-01

    A VR-based simulator helps trainees develop skills for catheterization, a fundamental but difficult procedure in vascular interventional radiology. A deformable model simulates the complicated behavior of guide wires and catheters, using the principle of minimum total potential energy. A fast, stable multigrid solver ensures realistic simulation and real-time interaction. In addition, the system employs geometrically and topologically accurate vascular models based on improved parallel-transport frames, and it implements efficient collision detection. Experiments evaluated the method's stability, the solver's execution time, how well the simulation preserved the catheter's curved tip, and the catheter deformation's realism. An empirical study based on a typical selective-catheterization procedure assessed the system's feasibility and effectiveness. PMID:24807310

  4. Parallel performance of a preconditioned CG solver for unstructured finite element applications

    SciTech Connect

    Shadid, J.N.; Hutchinson, S.A.; Moffat, H.K.

    1994-12-31

    A parallel unstructured finite element (FE) implementation designed for message passing MIMD machines is described. This implementation employs automated problem partitioning algorithms for load balancing unstructured grids, a distributed sparse matrix representation of the global finite element equations and a parallel conjugate gradient (CG) solver. In this paper a number of issues related to the efficient implementation of parallel unstructured mesh applications are presented. These include the differences between structured and unstructured mesh parallel applications, major communication kernels for unstructured CG solvers, automatic mesh partitioning algorithms, and the influence of mesh partitioning metrics on parallel performance. Initial results are presented for example finite element (FE) heat transfer analysis applications on a 1024 processor nCUBE 2 hypercube. Results indicate over 95% scaled efficiencies are obtained for some large problems despite the required unstructured data communication.

  5. Courant Number and Mach Number Insensitive CE/SE Euler Solvers

    NASA Technical Reports Server (NTRS)

    Chang, Sin-Chung

    2005-01-01

    It has been known that the space-time CE/SE method can be used to obtain ID, 2D, and 3D steady and unsteady flow solutions with Mach numbers ranging from 0.0028 to 10. However, it is also known that a CE/SE solution may become overly dissipative when the Mach number is very small. As an initial attempt to remedy this weakness, new 1D Courant number and Mach number insensitive CE/SE Euler solvers are developed using several key concepts underlying the recent successful development of Courant number insensitive CE/SE schemes. Numerical results indicate that the new solvers are capable of resolving crisply a contact discontinuity embedded in a flow with the maximum Mach number = 0.01.

  6. Generating Combinatorial Test Cases by Efficient SAT Encodings Suitable for CDCL SAT Solvers

    NASA Astrophysics Data System (ADS)

    Banbara, Mutsunori; Matsunaka, Haruki; Tamura, Naoyuki; Inoue, Katsumi

    Generating test cases for combinatorial testing is to find a covering array in Combinatorial Designs. In this paper, we consider the problem of finding optimal covering arrays by SAT encoding. We present two encodings suitable for modern CDCL SAT solvers. One is based on the order encoding that is efficient in the sense that unit propagation achieves the bounds consistency in CSPs. Another one is based on a combination of the order encoding and Hnich's encoding. CDCL SAT solvers have an important role in the latest SAT technology. The effective use of them is essential for enhancing efficiency. In our experiments, we found solutions that can be competitive with the previously known results for the arrays of strength two to six with small to moderate size of components and symbols. Moreover, we succeeded either in proving the optimality of known bounds or in improving known lower bounds for some arrays.

  7. Extending Clause Learning of SAT Solvers with Boolean Gröbner Bases

    NASA Astrophysics Data System (ADS)

    Zengler, Christoph; Küchlin, Wolfgang

    We extend clause learning as performed by most modern SAT Solvers by integrating the computation of Boolean Gröbner bases into the conflict learning process. Instead of learning only one clause per conflict, we compute and learn additional binary clauses from a Gröbner basis of the current conflict. We used the Gröbner basis engine of the logic package Redlog contained in the computer algebra system Reduce to extend the SAT solver MiniSAT with Gröbner basis learning. Our approach shows a significant reduction of conflicts and a reduction of restarts and computation time on many hard problems from the SAT 2009 competition.

  8. Gauss-Seidel Accelerated: Implementing Flow Solvers on Field Programmable Gate Arrays

    SciTech Connect

    Chassin, David P.; Armstrong, Peter R.; Chavarría-Miranda, Daniel; Guttromson, Ross T.

    2006-06-01

    Non-linear steady-state power flow solvers have typically relied on the Newton-Raphson method to efficiently compute solutions on today's computer systems. Field Programmable Gate Array (FPGA) devices, which have recently been integrated into high-performance computers by major computer system vendors, offer an opportunity to significantly increase the performance of power flow solvers. However, only some algorithms are suitable for an FPGA implementation. The Gauss-Seidel method of solving the AC power flow problem is an excellent example of such an opportunity. In this paper we discuss algorithmic design considerations, optimization, implementation, and performance results of the implementation of the Gauss-Seidel method running on a Silicon Graphics Inc. Altix-350 computer equipped with a Xilinx Virtex II 6000 FPGA.

  9. A Massively Parallel Solver for the Mechanical Harmonic Analysis of Accelerator Cavities

    SciTech Connect

    O. Kononenko

    2015-02-17

    ACE3P is a 3D massively parallel simulation suite that developed at SLAC National Accelerator Laboratory that can perform coupled electromagnetic, thermal and mechanical study. Effectively utilizing supercomputer resources, ACE3P has become a key simulation tool for particle accelerator R and D. A new frequency domain solver to perform mechanical harmonic response analysis of accelerator components is developed within the existing parallel framework. This solver is designed to determine the frequency response of the mechanical system to external harmonic excitations for time-efficient accurate analysis of the large-scale problems. Coupled with the ACE3P electromagnetic modules, this capability complements a set of multi-physics tools for a comprehensive study of microphonics in superconducting accelerating cavities in order to understand the RF response and feedback requirements for the operational reliability of a particle accelerator. (auth)

  10. SuperLU{_}DIST: A scalable distributed-memory sparse direct solver for unsymmetric linear systems

    SciTech Connect

    Li, Xiaoye S.; Demmel, James W.

    2002-03-27

    In this paper, we present the main algorithmic features in the software package SuperLU{_}DIST, a distributed-memory sparse direct solver for large sets of linear equations. We give in detail our parallelization strategies, with focus on scalability issues, and demonstrate the parallel performance and scalability on current machines. The solver is based on sparse Gaussian elimination, with an innovative static pivoting strategy proposed earlier by the authors. The main advantage of static pivoting over classical partial pivoting is that it permits a priori determination of data structures and communication pattern for sparse Gaussian elimination, which makes it more scalable on distributed memory machines. Based on this a priori knowledge, we designed highly parallel and scalable algorithms for both LU decomposition and triangular solve and we show that they are suitable for large-scale distributed memory machines.

  11. Progress Toward Overset-Grid Moving Body Capability for USM3D Unstructured Flow Solver

    NASA Technical Reports Server (NTRS)

    Pandyna, Mohagna J.; Frink, Neal T.; Noack, Ralph W.

    2005-01-01

    A static and dynamic Chimera overset-grid capability is added to an established NASA tetrahedral unstructured parallel Navier-Stokes flow solver, USM3D. Modifications to the solver primarily consist of a few strategic calls to the Donor interpolation Receptor Transaction library (DiRTlib) to facilitate communication of solution information between various grids. The assembly of multiple overlapping grids into a single-zone composite grid is performed by the Structured, Unstructured and Generalized Grid AssembleR (SUGGAR) code. Several test cases are presented to verify the implementation, assess overset-grid solution accuracy and convergence relative to single-grid solutions, and demonstrate the prescribed relative grid motion capability.

  12. High Resolution Euler Solvers Based on the Space-Time Conservation Element and Solution Element Method

    NASA Technical Reports Server (NTRS)

    Wang, Xiao-Yen; Chow, Chuen-Yen; Chang, Sin-Chung

    1996-01-01

    The I-D, quasi I-D and 2-D Euler solvers based on the method of space-time conservation element and solution element are used to simulate various flow phenomena including shock waves, Mach stem, contact surface, expansion waves, and their intersections and reflections. Seven test problems are solved to demonstrate the capability of this method for handling unsteady compressible flows in various configurations. Numerical results so obtained are compared with exact solutions and/or numerical solutions obtained by schemes based on other established computational techniques. Comparisons show that the present Euler solvers can generate highly accurate numerical solutions to complex flow problems in a straightforward manner without using any ad hoc techniques in the scheme.

  13. Navier-Stokes cascade analysis with a stiff Kappa-Epsilon turbulence solver

    NASA Technical Reports Server (NTRS)

    Liu, Jong-Shang; Sockol, Peter M.; Prahl, Joseph M.

    1987-01-01

    The two dimensional, compressible, thin layer Navier-Stokes equations with the Baldwin-Lomax turbulence model and the kinetic energy-energy dissipation (k-epsilon) model are solved numerically to simulate the flow through a cascade. The governing equations are solved for the entire flow domain, without the boundary layer assumptions. The stiffness of the k-epsilon equations is discussed. A semi-implicit, Runge-Kutta, time-marching scheme is developed to solve the k-epsilon equations. The impact of the k-epsilon solver on the explicit Runge-Kutta Navier-Stokes solver is discussed. Numerical solutions are presented for two dimensional turbulent flow over a flat plate and a double circular arc cascade and compared with experimental data.

  14. libmpdata++ 0.1: a library of parallel MPDATA solvers for systems of generalised transport equations

    NASA Astrophysics Data System (ADS)

    Jaruga, A.; Arabas, S.; Jarecka, D.; Pawlowska, H.; Smolarkiewicz, P. K.; Waruszewski, M.

    2014-11-01

    This paper accompanies first release of libmpdata++, a C++ library implementing the Multidimensional Positive-Definite Advection Transport Algorithm (MPDATA). The library offers basic numerical solvers for systems of generalised transport equations. The solvers are forward-in-time, conservative and non-linearly stable. The libmpdata++ library covers the basic second-order-accurate formulation of MPDATA, its third-order variant, the infinite-gauge option for variable-sign fields and a flux-corrected transport extension to guarantee non-oscillatory solutions. The library is equipped with a non-symmetric variational elliptic solver for implicit evaluation of pressure gradient terms. All solvers offer parallelisation through domain decomposition using shared-memory parallelisation. The paper describes the library programming interface, and serves as a user guide. Supported options are illustrated with benchmarks discussed in the MPDATA literature. Benchmark descriptions include code snippets as well as quantitative representations of simulation results. Examples of applications include: homogeneous transport in one, two and three dimensions in Cartesian and spherical domains; shallow-water system compared with analytical solution (originally derived for a 2-D case); and a buoyant convection problem in an incompressible Boussinesq fluid with interfacial instability. All the examples are implemented out of the library tree. Regardless of the differences in the problem dimensionality, right-hand-side terms, boundary conditions and parallelisation approach, all the examples use the same unmodified library, which is a key goal of libmpdata++ design. The design, based on the principle of separation of concerns, prioritises the user and developer productivity. The libmpdata++ library is implemented in C++, making use of the Blitz++ multi-dimensional array containers, and is released as free/libre and open-source software.

  15. libmpdata++ 1.0: a library of parallel MPDATA solvers for systems of generalised transport equations

    NASA Astrophysics Data System (ADS)

    Jaruga, A.; Arabas, S.; Jarecka, D.; Pawlowska, H.; Smolarkiewicz, P. K.; Waruszewski, M.

    2015-04-01

    This paper accompanies the first release of libmpdata++, a C++ library implementing the multi-dimensional positive-definite advection transport algorithm (MPDATA) on regular structured grid. The library offers basic numerical solvers for systems of generalised transport equations. The solvers are forward-in-time, conservative and non-linearly stable. The libmpdata++ library covers the basic second-order-accurate formulation of MPDATA, its third-order variant, the infinite-gauge option for variable-sign fields and a flux-corrected transport extension to guarantee non-oscillatory solutions. The library is equipped with a non-symmetric variational elliptic solver for implicit evaluation of pressure gradient terms. All solvers offer parallelisation through domain decomposition using shared-memory parallelisation. The paper describes the library programming interface, and serves as a user guide. Supported options are illustrated with benchmarks discussed in the MPDATA literature. Benchmark descriptions include code snippets as well as quantitative representations of simulation results. Examples of applications include homogeneous transport in one, two and three dimensions in Cartesian and spherical domains; a shallow-water system compared with analytical solution (originally derived for a 2-D case); and a buoyant convection problem in an incompressible Boussinesq fluid with interfacial instability. All the examples are implemented out of the library tree. Regardless of the differences in the problem dimensionality, right-hand-side terms, boundary conditions and parallelisation approach, all the examples use the same unmodified library, which is a key goal of libmpdata++ design. The design, based on the principle of separation of concerns, prioritises the user and developer productivity. The libmpdata++ library is implemented in C++, making use of the Blitz++ multi-dimensional array containers, and is released as free/libre and open-source software.

  16. Extending substructure based iterative solvers to multiple load and repeated analyses

    NASA Technical Reports Server (NTRS)

    Farhat, Charbel

    1993-01-01

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

  17. A Newton-Krylov Solver for Implicit Solution of Hydrodynamics in Core Collapse Supernovae

    SciTech Connect

    Reynolds, D R; Swesty, F D; Woodward, C S

    2008-06-12

    This paper describes an implicit approach and nonlinear solver for solution of radiation-hydrodynamic problems in the context of supernovae and proto-neutron star cooling. The robust approach applies Newton-Krylov methods and overcomes the difficulties of discontinuous limiters in the discretized equations and scaling of the equations over wide ranges of physical behavior. We discuss these difficulties, our approach for overcoming them, and numerical results demonstrating accuracy and efficiency of the method.

  18. IDSOLVER: A general purpose solver for nth-order integro-differential equations

    NASA Astrophysics Data System (ADS)

    Gelmi, Claudio A.; Jorquera, Héctor

    2014-01-01

    Many mathematical models of complex processes may be posed as integro-differential equations (IDE). Many numerical methods have been proposed for solving those equations, but most of them are ad hoc thus new equations have to be solved from scratch for translating the IDE into the framework of the specific method chosen. Furthermore, there is a paucity of general-purpose numerical solvers that free the user from additional tasks.

  19. Sensitivity analysis using parallel ODE solvers and automatic differentiation in C : SensPVODE and ADIC.

    SciTech Connect

    Lee, S. L.; Hovland, P. D.

    2000-11-01

    PVODE is a high-performance ordinary differential equation solver for the types of initial value problems (IVPs) that arise in large-scale computational simulations. Often, one wants to compute sensitivities with respect to certain parameters in the IVP. We discuss the use of automatic differentiation (AD) to compute these sensitivities in the context of PVODE. Results on a simple test problem indicate that the use of AD-generated derivative code can reduce the time to solution over finite difference approximations.

  20. Sensitivity analysis using parallel ODE solvers and automatic differentiation in C: sensPVODE and ADIC

    SciTech Connect

    Lee, S L; Hovland, P D

    2000-09-15

    PVODE is a high-performance ordinary differential equation solver for the types of initial value problems (IVPs) that arise in large-scale computational simulations. often, one wants to compute sensitivities with respect to certain parameters in the IVP. They discuss the use of automatic differentiation (AD) to compute these sensitivities in the context of PVODE. Results on a simple test problem indicate that the use of AD-generated derivative code can reduce the time to solution over finite difference approximations.

  1. Advances in high-performance spectral-element solvers for seismic tomography

    NASA Astrophysics Data System (ADS)

    Peter, D. B.; Rietmann, M.; Komatitsch, D.; Tromp, J.

    2011-12-01

    In seismic tomography, waveform inversions require accurate simulations of seismic wave propagation in complex media. That is, seismic inverse problems benefit from accurate and fast forward solvers. This is the main motivation for further development of solvers based on the spectral-element method (SEM). All our open-source SEM codes have the ability to compute Fréchet derivatives with respect to isotropic and anisotropic model parameters as well as topographic boundary undulations, making use of adjoint methods. These adjoint sensitivity kernels can be used for gradient-based optimization, minimizing, e.g., traveltimes or full waveform misfits. We highlight our most recent efforts in SEM solvers, which mainly focus on two different aspects: flexibility and performance. For local- to regional-scale applications, the widely used SEM code SPECFEM3D has been further extended to simulate acoustic and (an)elastic wave propagation. This facilitates running SEM solvers on fully unstructured meshes, which readily honor topography of complex geological surfaces. By coupling acoustic and elastic wave propagation, this new SEM code can simulate seismic wave propagation for land and marine surveys to produce highly accurate seismograms and sensitivity kernels. Code performance often governs whether seismic inversions become feasible or remain elusive. The current versions of our SEM packages, the local-scale code SPECFEM3D and the global-scale code SPECFEM3D_GLOBE, are tackling this problem by optimizing matrix-vector multiplications, the most common operation in SEM codes. New code developments are porting our SEM codes to graphic processing units (GPUs) to further exploit massively parallel processors. Running simulations on such dedicated GPU clusters will further reduce computation times. This leads to simulations an order of magnitude faster as before, and pushes seismic inversions into a new, higher frequency realm.

  2. Hybrid MPI+OpenMP Programming of an Overset CFD Solver and Performance Investigations

    NASA Technical Reports Server (NTRS)

    Djomehri, M. Jahed; Jin, Haoqiang H.; Biegel, Bryan (Technical Monitor)

    2002-01-01

    This report describes a two level parallelization of a Computational Fluid Dynamic (CFD) solver with multi-zone overset structured grids. The approach is based on a hybrid MPI+OpenMP programming model suitable for shared memory and clusters of shared memory machines. The performance investigations of the hybrid application on an SGI Origin2000 (O2K) machine is reported using medium and large scale test problems.

  3. Final Technical Report: Global Field Aligned Mesh and Gyrokinetic Field Solver in a Tokamak Edge Geometry

    SciTech Connect

    Cummings, Julian C.

    2013-05-15

    This project was a collaboration between researchers at the California Institute of Technology and the University of California, Irvine to investigate the utility of a global field-aligned mesh and gyrokinetic field solver for simulations of the tokamak plasma edge region. Mesh generation software from UC Irvine was tested with specific tokamak edge magnetic geometry scenarios and the quality of the meshes and the solutions to the gyrokinetic Poisson equation were evaluated.

  4. A high-order relativistic two-fluid electrodynamic scheme with consistent reconstruction of electromagnetic fields and a multidimensional Riemann solver for electromagnetism

    NASA Astrophysics Data System (ADS)

    Balsara, Dinshaw S.; Amano, Takanobu; Garain, Sudip; Kim, Jinho

    2016-08-01

    collocation also ensures that electromagnetic radiation that is propagating in a vacuum has both electric and magnetic fields that are exactly divergence-free. Coupled relativistic fluid dynamic equations are solved for the positively and negatively charged fluids. The fluids' numerical fluxes also provide a self-consistent current density for the update of the electric field. Our reconstruction strategy ensures that fluid velocities always remain sub-luminal. Our third innovation consists of an efficient design for several popular IMEX schemes so that they provide strong coupling between the finite-volume-based fluid solver and the electromagnetic fields at high order. This innovation makes it possible to efficiently utilize high order IMEX time update methods for stiff source terms in the update of high order finite-volume methods for hyperbolic conservation laws. We also show that this very general innovation should extend seamlessly to Runge-Kutta discontinuous Galerkin methods. The IMEX schemes enable us to use large CFL numbers even in the presence of stiff source terms. Several accuracy analyses are presented showing that our method meets its design accuracy in the MHD limit as well as in the limit of electromagnetic wave propagation. Several stringent test problems are also presented. We also present a relativistic version of the GEM problem, which shows that our algorithm can successfully adapt to challenging problems in high energy astrophysics.

  5. dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations

    NASA Astrophysics Data System (ADS)

    Čertík, Ondřej; Pask, John E.; Vackář, Jiří

    2013-07-01

    A robust and general solver for the radial Schrödinger, Dirac, and Kohn-Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative functions. For a given mesh type, convergence can be controlled systematically by increasing the number of grid points. Radial integrations are carried out using a combination of asymptotic forms, Runge-Kutta, and implicit Adams methods. Eigenfunctions are determined by a combination of bisection and perturbation methods for robustness and speed. An outward Poisson integration is employed to increase accuracy in the core region, allowing absolute accuracies of 10-8 Hartree to be attained for total energies of heavy atoms such as uranium. Detailed convergence studies are presented and computational parameters are provided to achieve accuracies commonly required in practice. Comparisons to analytic and current-benchmark density-functional results for atomic number Z=1-92 are presented, verifying and providing a refinement to current benchmarks. An efficient, modular Fortran 95 implementation, dftatom, is provided as open source, including examples, tests, and wrappers for interface to other languages; wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines. Program summaryProgram title:dftatom Catalogue identifier: AEPA_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPA_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT license No. of lines in distributed program, including test data, etc.: 14122 No. of bytes in distributed program, including test data, etc.: 157453 Distribution format: tar.gz Programming language: Fortran 95 with interfaces to Python and C. Computer: Any computer with a Fortran 95 compiler. Operating system: Any OS with a Fortran 95 compiler. RAM: 500 MB

  6. Adapting Animals.

    ERIC Educational Resources Information Center

    Wedman, John; Wedman, Judy

    1985-01-01

    The "Animals" program found on the Apple II and IIe system master disk can be adapted for use in the mathematics classroom. Instructions for making the necessary changes and suggestions for using it in lessons related to geometric shapes are provided. (JN)

  7. Adaptive Thresholds

    SciTech Connect

    Bremer, P. -T.

    2014-08-26

    ADAPT is a topological analysis code that allow to compute local threshold, in particular relevance based thresholds for features defined in scalar fields. The initial target application is vortex detection but the software is more generally applicable to all threshold based feature definitions.

  8. Adaptive homeostasis.

    PubMed

    Davies, Kelvin J A

    2016-06-01

    Homeostasis is a central pillar of modern Physiology. The term homeostasis was invented by Walter Bradford Cannon in an attempt to extend and codify the principle of 'milieu intérieur,' or a constant interior bodily environment, that had previously been postulated by Claude Bernard. Clearly, 'milieu intérieur' and homeostasis have served us well for over a century. Nevertheless, research on signal transduction systems that regulate gene expression, or that cause biochemical alterations to existing enzymes, in response to external and internal stimuli, makes it clear that biological systems are continuously making short-term adaptations both to set-points, and to the range of 'normal' capacity. These transient adaptations typically occur in response to relatively mild changes in conditions, to programs of exercise training, or to sub-toxic, non-damaging levels of chemical agents; thus, the terms hormesis, heterostasis, and allostasis are not accurate descriptors. Therefore, an operational adjustment to our understanding of homeostasis suggests that the modified term, Adaptive Homeostasis, may be useful especially in studies of stress, toxicology, disease, and aging. Adaptive Homeostasis may be defined as follows: 'The transient expansion or contraction of the homeostatic range in response to exposure to sub-toxic, non-damaging, signaling molecules or events, or the removal or cessation of such molecules or events.' PMID:27112802

  9. Three-Dimensional Inverse Transport Solver Based on Compressive Sensing Technique

    NASA Astrophysics Data System (ADS)

    Cheng, Yuxiong; Wu, Hongchun; Cao, Liangzhi; Zheng, Youqi

    2013-09-01

    According to the direct exposure measurements from flash radiographic image, a compressive sensing-based method for three-dimensional inverse transport problem is presented. The linear absorption coefficients and interface locations of objects are reconstructed directly at the same time. It is always very expensive to obtain enough measurements. With limited measurements, compressive sensing sparse reconstruction technique orthogonal matching pursuit is applied to obtain the sparse coefficients by solving an optimization problem. A three-dimensional inverse transport solver is developed based on a compressive sensing-based technique. There are three features in this solver: (1) AutoCAD is employed as a geometry preprocessor due to its powerful capacity in graphic. (2) The forward projection matrix rather than Gauss matrix is constructed by the visualization tool generator. (3) Fourier transform and Daubechies wavelet transform are adopted to convert an underdetermined system to a well-posed system in the algorithm. Simulations are performed and numerical results in pseudo-sine absorption problem, two-cube problem and two-cylinder problem when using compressive sensing-based solver agree well with the reference value.

  10. Two-dimensional flux-corrected transport solver for convectively dominated flows

    SciTech Connect

    Baer, M.R.; Gross, R.J.

    1986-01-01

    A numerical technique designed to solve a wide class of convectively dominated flow problems is presented. An attractive feature of the technique is its ability to resolve the behavior of field quantities possessing large gradients and/or shocks. The method is a finite-difference technique known as flux-corrected transport (FCT) that maintains four important numerical considerations - stability, accuracy, monotonicity, and conservation. The theory and methodology of two-dimensional FCT is presented. The method is applied in demonstrative example calculations of a 2-D Riemann problem with known exact solutions and to the Euler equations in a study of classical Rayleigh-Taylor and Kelvin-Helmholtz instability problems. The FCT solver has been vectorized for execution on the Cray 1S - a typical call with a 50 by 50 mesh requires about 0.00428 cpu seconds of execution time per call to the routine. Additionally, we have maintained a modular structure for the solver that eases its implementation. Fortran listings of two versions of the 2-D FCT solvers are appended with a driver main program illustrating the call sequence for the modules. 59 refs., 49 figs.

  11. Assessment of the 2D MOC solver in MPACT: Michigan parallel characteristics transport code

    SciTech Connect

    Collins, B.; Kochunas, B.; Downar, T.

    2013-07-01

    MPACT (Michigan Parallel Characteristics Transport Code) is a new reactor analysis tool being developed by researchers at the University of Michigan as an advanced pin-resolved transport capability within VERA (Virtual Environment for Reactor Analysis). VERA is the end-user reactor simulation tool being developed by the Consortium for the Advanced Simulation of Light Water Reactors (CASL). The MPACT development project is itself unique for the way it is changing how students perform research to achieve the instructional and research goals of an academic institution, while providing immediate value to the industry. One of the major computational pieces in MPACT is the 2D MOC solver. It is critical that the 2D MOC solver provide an efficient, accurate, and robust solution over a broad range of reactor operating conditions. The C5G7 benchmark is first used to test the accuracy of the method with a fixed set of cross-sections. The VERA Core Physics Progression Problems are then used to compare the accuracy of both the 2D transport solver and also the cross-section treatments. (authors)

  12. AQUAgpusph, a new free 3D SPH solver accelerated with OpenCL

    NASA Astrophysics Data System (ADS)

    Cercos-Pita, J. L.

    2015-07-01

    In this paper, AQUAgpusph, a new free Smoothed Particle Hydrodynamics (SPH) software accelerated with OpenCL, is described. The main differences and progress with respect to other existing alternatives are considered. These are the use of the Open Computing Language (OpenCL) framework instead of the Compute Unified Device Architecture (CUDA), the implementation of the most popular boundary conditions, the easy customization of the code to different problems, the extensibility with regard to Python scripts, and the runtime output which allows the tracking of simulations in real time, or a higher frequency in saving some results without a significant performance lost. These modifications are shown to improve the solver speed, the results quality, and allow for a wider areas of application. AQUAgpusph has been designed trying to provide researchers and engineers with a valuable tool to test and apply the SPH method. Three practical applications are discussed in detail. The evolution of a dam break is used to quantify and compare the computational performance and modeling accuracy with the most popular SPH Graphics Processing Unit (GPU) accelerated alternatives. The dynamics of a coupled system, a Tuned Liquid Damper (TLD), is discussed in order to show the integration capabilities of the solver with external dynamics. Finally, the sloshing flow inside a nuclear reactor is simulated in order to show the capabilities of the solver to treat 3-D problems with complex geometries and of industrial interest.

  13. An implicit compact scheme solver with application to chemically reacting flows

    NASA Astrophysics Data System (ADS)

    Noskov, Mikhail; Smooke, Mitchell D.

    2005-03-01

    A novel, stable, implicit compact scheme solver that is higher order in space, suitable for modeling steady-state and time-dependent phenomena on nonuniform grids for one-dimensional configurations, is presented. Several properties of compact scheme discretizations are introduced to develop efficient algorithms for Jacobian matrix generation and Jacobian-vector multiplication using a new component form for Jacobian operations. Composite nonuniform grids are introduced that enable the implicit compact scheme solver to achieve sixth order accuracy. A robust Newton's method is employed with explicit generation of Jacobian matrices. Superior resolution characteristics of the implicit compact scheme solver are demonstrated with several steady-state and time-dependent problems for the Burgers equation. The example of the solution of stiff flame problem is given. An analysis of spectral properties of Jacobian matrices is presented, which shows that the condition number and the eigenvalue distributions behave similarly to those found in Jacobians associated with low-order discretizations. Two sparsification strategies are developed for the systematic approximation of a dense Jacobian aimed at the practical implementation of linear system preconditioning through partial Jacobians.

  14. Optimum plane selection for transport-of-intensity-equation-based solvers.

    PubMed

    Martinez-Carranza, J; Falaggis, K; Kozacki, T

    2014-10-20

    Deterministic single beam phase retrieval techniques based on the transport of intensity equation (TIE) use the axial intensity derivative obtained from a series of intensities recorded along the propagation axis as an input to the TIE-based solver. The common belief is that, when reducing the error present in the axial intensity derivative, there will be minimal error in the retrieved phase. Thus, reported optimization schemes of measurement condition focuses on the minimization of error in the axial intensity derivative. As it is shown in this contribution, this assumption is not correct and leads to underestimating the value of plane separation, which increases the phase retrieval errors and sensitivity to noise of the TIE-based measurement system. Therefore, in this paper, a detailed analysis that shows the existence of an optimal separation that minimizes the error in the retrieved phase for a given TIE-based solver is carried out. The developed model is used to derive analytical expressions that provide an optimal plane separation for a given number of planes and level of noise for the case of equidistant plane separation. The obtained results are derived for the widely used Fourier-transform-based TIE solver, but it is shown that they can also be applied to multigrid-based techniques. PMID:25402794

  15. Finite difference iterative solvers for electroencephalography: serial and parallel performance analysis.

    PubMed

    Barnes, Derek N; George, John S; Ng, Kwong T

    2008-09-01

    Currently the resolution of the head models used in electroencephalography (EEG) studies is limited by the speed of the forward solver. Here, we present a parallel finite difference technique that can reduce the solution time of the governing Poisson equation for a head model. Multiple processors are used to work on the problem simultaneously in order to speed up the solution and provide the memory for solving large problems. The original computational domain is divided into multiple rectangular partitions. Each partition is then assigned to a processor, which is responsible for all the computations and inter-processor communication associated with the nodes in that particular partition. Since the forward solution time is mainly spent on solving the associated matrix equation, it is desirable to find the optimum matrix solver. A detailed comparison of various iterative solvers was performed for both isotropic and anisotropic realistic head models constructed from MRI images. The conjugate gradient (CG) method preconditioned with an advanced geometric multigrid technique was found to provide the best overall performance. For an anisotropic model with 256 x 128 x 256 cells, this technique provides a speedup of 508 on 32 processors over the serial CG solution, with a speedup of 20.1 and 25.3 through multigrid preconditioning and parallelization, respectively. PMID:18478286

  16. Transient analysis of electromagnetic wave interactions on plasmonic nanostructures using a surface integral equation solver.

    PubMed

    Uysal, Ismail E; Arda Ülkü, H; Bağci, Hakan

    2016-09-01

    Transient electromagnetic interactions on plasmonic nanostructures are analyzed by solving the Poggio-Miller-Chan-Harrington-Wu-Tsai (PMCHWT) surface integral equation (SIE). Equivalent (unknown) electric and magnetic current densities, which are introduced on the surfaces of the nanostructures, are expanded using Rao-Wilton-Glisson and polynomial basis functions in space and time, respectively. Inserting this expansion into the PMCHWT-SIE and Galerkin testing the resulting equation at discrete times yield a system of equations that is solved for the current expansion coefficients by a marching on-in-time (MOT) scheme. The resulting MOT-PMCHWT-SIE solver calls for computation of additional convolutions between the temporal basis function and the plasmonic medium's permittivity and Green function. This computation is carried out with almost no additional cost and without changing the computational complexity of the solver. Time-domain samples of the permittivity and the Green function required by these convolutions are obtained from their frequency-domain samples using a fast relaxed vector fitting algorithm. Numerical results demonstrate the accuracy and applicability of the proposed MOT-PMCHWT solver. PMID:27607496

  17. GPU accelerated solver for nonlinear reaction-diffusion systems. Application to the electrophysiology problem

    NASA Astrophysics Data System (ADS)

    Mena, Andres; Ferrero, Jose M.; Rodriguez Matas, Jose F.

    2015-11-01

    Solving the electric activity of the heart possess a big challenge, not only because of the structural complexities inherent to the heart tissue, but also because of the complex electric behaviour of the cardiac cells. The multi-scale nature of the electrophysiology problem makes difficult its numerical solution, requiring temporal and spatial resolutions of 0.1 ms and 0.2 mm respectively for accurate simulations, leading to models with millions degrees of freedom that need to be solved for thousand time steps. Solution of this problem requires the use of algorithms with higher level of parallelism in multi-core platforms. In this regard the newer programmable graphic processing units (GPU) has become a valid alternative due to their tremendous computational horsepower. This paper presents results obtained with a novel electrophysiology simulation software entirely developed in Compute Unified Device Architecture (CUDA). The software implements fully explicit and semi-implicit solvers for the monodomain model, using operator splitting. Performance is compared with classical multi-core MPI based solvers operating on dedicated high-performance computer clusters. Results obtained with the GPU based solver show enormous potential for this technology with accelerations over 50 × for three-dimensional problems.

  18. Evaluation of parallel direct sparse linear solvers in electromagnetic geophysical problems

    NASA Astrophysics Data System (ADS)

    Puzyrev, Vladimir; Koric, Seid; Wilkin, Scott

    2016-04-01

    High performance computing is absolutely necessary for large-scale geophysical simulations. In order to obtain a realistic image of a geologically complex area, industrial surveys collect vast amounts of data making the computational cost extremely high for the subsequent simulations. A major computational bottleneck of modeling and inversion algorithms is solving the large sparse systems of linear ill-conditioned equations in complex domains with multiple right hand sides. Recently, parallel direct solvers have been successfully applied to multi-source seismic and electromagnetic problems. These methods are robust and exhibit good performance, but often require large amounts of memory and have limited scalability. In this paper, we evaluate modern direct solvers on large-scale modeling examples that previously were considered unachievable with these methods. Performance and scalability tests utilizing up to 65,536 cores on the Blue Waters supercomputer clearly illustrate the robustness, efficiency and competitiveness of direct solvers compared to iterative techniques. Wide use of direct methods utilizing modern parallel architectures will allow modeling tools to accurately support multi-source surveys and 3D data acquisition geometries, thus promoting a more efficient use of the electromagnetic methods in geophysics.

  19. Implementation of a fully-balanced periodic tridiagonal solver on a parallel distributed memory architecture

    NASA Technical Reports Server (NTRS)

    Eidson, T. M.; Erlebacher, G.

    1994-01-01

    While parallel computers offer significant computational performance, it is generally necessary to evaluate several programming strategies. Two programming strategies for a fairly common problem - a periodic tridiagonal solver - are developed and evaluated. Simple model calculations as well as timing results are presented to evaluate the various strategies. The particular tridiagonal solver evaluated is used in many computational fluid dynamic simulation codes. The feature that makes this algorithm unique is that these simulation codes usually require simultaneous solutions for multiple right-hand-sides (RHS) of the system of equations. Each RHS solutions is independent and thus can be computed in parallel. Thus a Gaussian elimination type algorithm can be used in a parallel computation and the more complicated approaches such as cyclic reduction are not required. The two strategies are a transpose strategy and a distributed solver strategy. For the transpose strategy, the data is moved so that a subset of all the RHS problems is solved on each of the several processors. This usually requires significant data movement between processor memories across a network. The second strategy attempts to have the algorithm allow the data across processor boundaries in a chained manner. This usually requires significantly less data movement. An approach to accomplish this second strategy in a near-perfect load-balanced manner is developed. In addition, an algorithm will be shown to directly transform a sequential Gaussian elimination type algorithm into the parallel chained, load-balanced algorithm.

  20. A mimetic spectral element solver for the Grad-Shafranov equation

    NASA Astrophysics Data System (ADS)

    Palha, A.; Koren, B.; Felici, F.

    2016-07-01

    In this work we present a robust and accurate arbitrary order solver for the fixed-boundary plasma equilibria in toroidally axisymmetric geometries. To achieve this we apply the mimetic spectral element formulation presented in [56] to the solution of the Grad-Shafranov equation. This approach combines a finite volume discretization with the mixed finite element method. In this way the discrete differential operators (∇, ∇×, ∇ṡ) can be represented exactly and metric and all approximation errors are present in the constitutive relations. The result of this formulation is an arbitrary order method even on highly curved meshes. Additionally, the integral of the toroidal current Jϕ is exactly equal to the boundary integral of the poloidal field over the plasma boundary. This property can play an important role in the coupling between equilibrium and transport solvers. The proposed solver is tested on a varied set of plasma cross sections (smooth and with an X-point) and also for a wide range of pressure and toroidal magnetic flux profiles. Equilibria accurate up to machine precision are obtained. Optimal algebraic convergence rates of order p + 1 and geometric convergence rates are shown for Soloviev solutions (including high Shafranov shifts), field-reversed configuration (FRC) solutions and spheromak analytical solutions. The robustness of the method is demonstrated for non-linear test cases, in particular on an equilibrium solution with a pressure pedestal.