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At least 595 records · Page 33

Application of linear multifrequency-grey acceleration to preconditioned Krylov iterations for thermal radiation transport

The thermal radiative transfer (TRT) equations comprise a radiation equation coupled to the material internal energy equation. Linearization of these equations produces effective, thermally-redistributed scattering through absorption-reemission. In this paper, we investigate the effectiveness and efficiency of Linear-Multi-Frequency-Grey (LMFG) acceleration that has been reformulated for use as a preconditioner to Krylov iterative solution methods. We introduce two general frameworks, the scalar flux formulation (SFF) and the absorption rate formulation (ARF), and investigate their iterative properties in the absence and presence of true scattering. SFF has a group-dependent state size but may be formulated without inner iterations in the presence of scattering, while ARF has a group-independent state size but requires inner iterations when scattering is present. We compare and evaluate the computational cost and efficiency of LMFG applied to these two formulations using a direct solver for the preconditioners. Finally, this work is novel because the use of LMFG for the radiation transport equation, in conjunction with Krylov methods, involves special considerations not required for radiation diffusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Real-space solution to the electronic structure problem for nearly a million electrons

We report a Kohn–Sham density functional theory calculation of a system with more than 200 000 atoms and 800 000 electrons using a real-space high-order finite-difference method to investigate the electronic structure of large spherical silicon nanoclusters. Our system of choice was a 20 nm large spherical nanocluster with 202 617 silicon atoms and 13 836 hydrogen atoms used to passivate the dangling surface bonds. To speed up the convergence of the eigenspace, we utilized Chebyshev-filtered subspace iteration, and for sparse matrix–vector multiplications, we used blockwise Hilbert space-filling curves, implemented in the PARSEC code. For this calculation, we also replaced our orthonormalization + Rayleigh–Ritz step with a generalized eigenvalue problem step. We utilized all of the 8192 nodes (458 752 processors) on the Frontera machine at the Texas Advanced Computing Center. We achieved two Chebyshev-filtered subspace iterations, yielding a good approximation of the electronic density of states. Our work pushes the limits on the capabilities of the current electronic structure solvers to nearly 106 electrons and demonstrates the potential of the real-space approach to efficiently parallelize large calculations on modern high-performance computing platforms.

Chemistry↗

Overcoming timestep limitations in boosted-frame particle-in-cell simulations of plasma-based acceleration

Explicit electromagnetic Particle-In-Cell (PIC) codes are typically limited by the Courant- Friedrichs-Lewy (CFL) condition, which implies that the timestep multiplied by the speed of light must be smaller than the smallest cell size. In the case of boosted-frame PIC simulations of plasma-based acceleration, this limitation can be a major hinderance as the cells are often very elongated along the longitudinal direction and the timestep is thus limited by the small, transverse cell size. This entails many small-timestep PIC iterations, and can limit the potential speed-up of the boosted-frame technique. Here, by using a CFL-free analytical spectral solver, and by mitigating additional numerical instabilities that arise at large timestep, we show that it is possible to overcome traditional limitations on the timestep and thereby realize the full potential of the boosted-frame technique over a much wider range of parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A COMPARISON OF TRANSIENT INFINITE ELEMENTS AND TRANSIENT KIRCHHOFF INTEGRAL METHODS FOR FAR FIELD ACOUSTIC ANALYSIS

Finite element analysis of transient acoustic phenomena on unbounded exterior domains is very common in engineering analysis. In these problems there is a common need to compute the acoustic pressure at points outside of the acoustic mesh, since meshing to points of interest is impractical in many scenarios. In aeroacoustic calculations, for example, the acoustic pressure may be required at tens or hundreds of meters from the structure. In these cases, a method is needed for post-processing the acoustic results to compute the response at far-field points. In this paper, we compare two methods for computing far-field acoustic pressures, one derived directly from the infinite element solution, and the other from the transient version of the Kirchhoff integral. Here, we show that the infinite element approach alleviates the large storage requirements that are typical of Kirchhoff integral and related procedures, and also does not suffer from loss of accuracy that is an inherent part of computing numerical derivatives in the Kirchhoff integral. In order to further speed up and streamline the process of computing the acoustic response at points outside of the mesh, we also address the nonlinear iterative procedure needed for locating parametric coordinates within the host infinite element of far-field points, the parallelization of the overall process, linear solver requirements, and system stability considerations.

42 ENGINEERING↗

A Fast Parallel Simulation Code for Interaction between Proto-Planetary Disk and Embedded Proto-Planets: Implementation for 3D Code

We develop a 3D simulation code for interaction between the proto-planetary disk and embedded proto-planets. The protoplanetary disk is treated as a three-dimensional (3D), self-gravitating gas whose motion is described by the locally isothermal Navier-Stokes equations in a spherical coordinate centered on the star. The differential equations for the disk are similar to those given in Kley et al. (2009) with a different gravitational potential that is defined in Nelson et al. (2000). The equations are solved by directional split Godunov method for the inviscid Euler equations plus operator-split method for the viscous source terms. We use a sub-cycling technique for the azimuthal sweep to alleviate the time step restriction. We also extend the FARGO scheme of Masset (2000) and modified in Li et al. (2001) to our 3D code to accelerate the transport in the azimuthal direction. Furthermore, we have implemented a reduced 2D (r, {theta}) and a fully 3D self-gravity solver on our uniform disk grid, which extends our 2D method (Li, Buoni, & Li 2008) to 3D. This solver uses a mode cut-off strategy and combines FFT in the azimuthal direction and direct summation in the radial and meridional direction. An initial axis-symmetric equilibrium disk is generated via iteration between the disk density profile and the 2D disk-self-gravity. We do not need any softening in the disk self-gravity calculation as we have used a shifted grid method (Li et al. 2008) to calculate the potential. The motion of the planet is limited on the mid-plane and the equations are the same as given in D'Angelo et al. (2005), which we adapted to the polar coordinates with a fourth-order Runge-Kutta solver. The disk gravitational force on the planet is assumed to evolve linearly with time between two hydrodynamics time steps. The Planetary potential acting on the disk is calculated accurately with a small softening given by a cubic-spline form (Kley et al. 2009). Since the torque is extremely sensitive to the position of the planet, we adopt the corotating frame that allows the planet moving only in radial direction if only one planet is present. This code has been extensively tested on a number of problems. For the earthmass planet with constant aspect ratio h = 0.05, the torque calculated using our code matches quite well with the the 3D linear theory results by Tanaka et al. (2002). The code is fully parallelized via message-passing interface (MPI) and has very high parallel efficiency. Several numerical examples for both fixed planet and moving planet are provided to demonstrate the efficacy of the numerical method and code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the use of finite difference matrix-vector products in Newton-Krylov solvers for implicit climate dynamics with spectral elements

Efficient solutions of global climate models require effectively handling disparate length and time scales. Implicit solution approaches allow time integration of the physical system with a step size governed by accuracy of the processes of interest rather than by stability of the fastest time scales present. Implicit approaches, however, require the solution of nonlinear systems within each time step. Usually, a Newton's method is applied to solve these systems. Each iteration of the Newton's method, in turn, requires the solution of a linear model of the nonlinear system. This model employs the Jacobian of the problem-defining nonlinear residual, but this Jacobian can be costly to form. If a Krylov linear solver is used for the solution of the linear system, the action of the Jacobian matrix on a given vector is required. In the case of spectral element methods, the Jacobian is not calculated but only implemented through matrix-vector products. The matrix-vector multiply can also be approximated by a finite difference approximation which may introduce inaccuracy in the overall nonlinear solver. In this paper, we review the advantages and disadvantages of finite difference approximations of these matrix-vector products for climate dynamics within the spectral element shallow water dynamical core of the Community Atmosphere Model.

54 ENVIRONMENTAL SCIENCES↗

On the Use of Finite Difference Matrix-Vector Products in Newton-Krylov Solvers for Implicit Climate Dynamics with Spectral Elements

Efficient solution of global climate models requires effectively handling disparate length and time scales. Implicit solution approaches allow time integration of the physical system with a time step dictated by accuracy of the processes of interest rather than by stability governed by the fastest of the time scales present. Implicit approaches, however, require the solution of nonlinear systems within each time step. Usually, a Newton s method is applied for these systems. Each iteration of the Newton s method, in turn, requires the solution of a linear model of the nonlinear system. This model employs the Jacobian of the problem-defining nonlinear residual, but this Jacobian can be costly to form. If a Krylov linear solver is used for the solution of the linear system, the action of the Jacobian matrix on a given vector is required. In the case of spectral element methods, the Jacobian is not calculated but only implemented through matrix-vector products. The matrix-vector multiply can also be approximated by a finite-difference which may show a loss of accuracy in the overall nonlinear solver. In this paper, we review the advantages and disadvantages of finite-difference approximations of these matrix-vector products for climate dynamics within the spectral-element based shallow-water dynamical-core of the Community Atmosphere Model (CAM).

climate modeling↗

Textbook Multigrid Efficiency for Leading Edge Stagnation

A multigrid solver is defined as having textbook multigrid efficiency (TME) if the solutions to the governing system of equations are attained in a computational work which is a small (less than 10) multiple of the operation count in evaluating the discrete residuals. TME in solving the incompressible inviscid fluid equations is demonstrated for leading- edge stagnation flows. The contributions of this paper include (1) a special formulation of the boundary conditions near stagnation allowing convergence of the Newton iterations on coarse grids, (2) the boundary relaxation technique to facilitate relaxation and residual restriction near the boundaries, (3) a modified relaxation scheme to prevent initial error amplification, and (4) new general analysis techniques for multigrid solvers. Convergence of algebraic errors below the level of discretization errors is attained by a full multigrid (FMG) solver with one full approximation scheme (F.4S) cycle per grid. Asymptotic convergence rates of the F.4S cycles for the full system of flow equations are very fast, approaching those for scalar elliptic equations.

Diskin, Boris↗

Textbook Multigrid Efficiency for Leading Edge Stagnation

A multigrid solver is defined as having textbook multigrid efficiency (TME) if the solutions to the governing system of equations are attained in a computational work which is a small (less than 10) multiple of the operation count in evaluating the discrete residuals. TME in solving the incompressible inviscid fluid equations is demonstrated for leading-edge stagnation flows. The contributions of this paper include (1) a special formulation of the boundary conditions near stagnation allowing convergence of the Newton iterations on coarse grids, (2) the boundary relaxation technique to facilitate relaxation and residual restriction near the boundaries, (3) a modified relaxation scheme to prevent initial error amplification, and (4) new general analysis techniques for multigrid solvers. Convergence of algebraic errors below the level of discretization errors is attained by a full multigrid (FMG) solver with one full approximation scheme (FAS) cycle per grid. Asymptotic convergence rates of the FAS cycles for the full system of flow equations are very fast, approaching those for scalar elliptic equations.

Diskin, Boris↗

Advanced Nodal P 3 /SP 3 Axial Transport Solvers for the MPACT 2D/1D Scheme

As part of its initiative to provide multiphysics simulations of nuclear reactor cores, the Consortium for Advanced Simulation of Light Water Reactors (CASL) is developing the Virtual Environment for Reactor Applications Core Simulator (VERA-CS). The MPACT code, which is the primary neutron transport solver of VERA-CS, employs the two-dimensional/one-dimensional (2D/1D) method to solve 3-dimensional neutron transport problems and provide sub-pin-level resolution of the power distribution. While 2D method of characteristics is used to solve for the transport effects within each plane, 1D-nodal methods are used axially. There have been extensive studies of the 2D/1D method with a variety nodal methods, and the P 3 /SP 3 solver has proved to be an effective method of providing higher-fidelity solutions while maintaining a low computational burden.The current implementation in MPACT wraps a one-node nodal expansion method (NEM) kernel for each moment, iterating between them and performing multiple sweeps to resolve flux distributions. However, it has been observed that this approach is more sensitive to convergence problems. This paper documents the theory and application two new nodal P 3 /SP 3 approaches to be used within the 2D/1D method in MPACT. These two approaches aim to provide enhanced stability compared with the pre-existing one-node approach. Results from the HY-NEM-SP 3 solver show that the accuracy is consistent with the one-node formulations and provides improved convergence for some problems; but the solver has issues with cases in thin planes. Although the 2N-SENM-SP 3 solver is still under development, it is intended to resolve the issues with HY-NEM-SP 3 but it will incur some additional computational burden by necessitating an additional 1D-CMFD-P 3 solver to generate the second moment cell-averaged scalar flux.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Improved Fast Reactor Capability of Griffin in FY23

Griffin is a MOOSE based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the DOE-NE NEAMS program. In FY23, we enhanced capabilities required for fast reactor analysis. This effort included primarily updating the cross-section generation workflow using MC2-3 for various reactor configurations, such as homogeneous, duct-heterogeneous, ring-heterogeneous, and fully-heterogeneous geometries. In addition, we initiated the implementation of a multi-cycle depletion and shuffling capability. To support fast reactor simulation capabilities, we significantly improved the performance of the DFEM-SN-based R-Z transport solver to efficiently solve ultrafine group (over 1000 groups) transport problems. Additionally, the performance of HFEM-PN was improved by introducing red-black iteration, the cmfd acceleration technique, and various optimizations. We also completed the pin power reconstruction capability to support multiphysics simulations while identifying and addressing issues associated with SPH equivalence parameter approach. These enhanced capabilities for fast reactor core simulations, specially HFEM-PN and pin power reconstruction features, were applied to benchmark problems involving ABTR and ABR-1000. These applications showcased excellent agreement with Monte Carlo and other code solutions in terms of eigenvalue, control rod worth, and assembly and pin powers.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Combined, nonlinear aerodynamic and structural method for the aeroelastic design of a three-dimensional wing in supersonic flow

An iterative procedure for the static aeroelastic design of a flexible wing at supersonic speeds has been developed. The procedure combines a nonlinear, full-potential solver (NCOREL) with an equivalent plate structural analysis method. The NCOREL method yields significantly improved aerodynamic estimates compared to linear theory. The equivalent plate structural analysis method demonstrates an order of magnitude reduction in computer memory and execution time compared to finite-element methods. A highly swept wing is analyzed at high lift using this aeroelastic procedure. The results indicate that the wing deforms favorably due to aerodynamic loading and, consequently, that the inviscid drag levels do not vary at the required lift coefficient although the angle of attack varies significantly. A sensitivity analysis of the type required for optimization studies was also performed with the aeroelastic design procedure.

Pittman, J. L.↗

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗

BAM: bias assignment method to generate mock catalogues

Combining the statistics of dark matter tracers from a high-resolution cosmological N-body simulation and the dark matter density field calculated from down-sampled initial conditions using efficient structure formation solvers, we extract the halo-bias relation on a mesh of a 3$h^{-1}$ Mpc cell side resolution as a function of properties of the dark matter density field (e.g. local density, cosmic web type), automatically including stochastic, deterministic, local and non-local components. We use this information to sample the halo density field, accounting for ignored dependencies through an iterative process. By construction, our approach reaches ~1% accuracy in the majority of the k-range up to the Nyquist frequency without systematic deviations for power spectra (about $k ~ 1h$ Mpc -1 ) using either particle mesh or Lagrangian perturbation theory based solvers. When using phase-space mapping to compensate the low resolution of the approximate gravity solvers, our method reproduces the bispectra of the reference within 10% precision studying configurations tracing the quasi-non-linear regime. BAM has the potential to become a standard technique to produce mock halo and galaxy catalogues for future galaxy surveys and cosmological studies being highly accurate, efficient and parameter free.

79 ASTRONOMY AND ASTROPHYSICS↗

Development and Analysis of Optimal Multilevel Solvers on Advanced Computers. Final Report

Constrained optimization in the context of time dependent, partial differential equations (PDE) leads to a symmetric, block-tridiagonal system of nonlinear equations that must be solved repeatedly in an iterative solution strategy. The blocks represent spatial discretization, while the connection between the blocks represents a forward and backward integration in time. The focus of this project is to apply a parallel-in-time (PiT) solution technique to the large block-triangular system.

97 MATHEMATICS AND COMPUTING↗

A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using the compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.

97 MATHEMATICS AND COMPUTING↗

Newton solution of inviscid and viscous problems

The application of Newton iteration to inviscid and viscous airfoil calculations is examined. Spatial discretization is performed using upwind differences with split fluxes. The system of linear equations which arises as a result of linearization in time is solved directly using either a banded matrix solver or a sparse matrix solver. In the latter case, the solver is used in conjunction with the nested dissection strategy, whose implementation for airfoil calculations is discussed. The boundary conditions are also implemented in a fully implicit manner, thus yielding quadratic convergence. Complexities such as the ordering of cell nodes and the use of a far field vortex to correct freestream for a lifting airfoil are addressed. Various methods to accelerate convergence and improve computational efficiency while using Newton iteration are discussed. Results are presented for inviscid, transonic nonlifting and lifting airfoils and also for laminar viscous cases.

Venkatakrishnan, V.↗

On the structure of parallelism in a highly concurrent PDE solver

A parallel multigrid algorithm for solving elliptic partial differential equations is developed and evaluated. A V-cycle multigrid method is altered to increase the degree of parallelism. A numerical analysis of the resulting concurrent-iteration multigrid algorithm is performed; its architectural implications are considered; highly parallel systems without shared memory are examined (including mesh-connected arrays, mesh-shuffle-connected systems, permutation networks, and direct VLSI embeddings); and the results of numerical experiments are presented in tables and graphs.

Gannon, D.↗