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At least 73 records · Page 4

All sources NASA NTRS DOE OSTI

DOE OSTI2017

Performance analysis of fully explicit and fully implicit solvers within a spectral element shallow-water atmosphere model

In this study, explicit Runge–Kutta methods and implicit multistep methods utilizing a Newton–Krylov nonlinear solver are evaluated for a range of configurations of the shallow-water dynamical core of the spectral element community atmosphere model to evaluate their computational performance. These configurations are designed to explore the attributes of each method under different but relevant model usage scenarios including varied spectral order within an element, static regional refinement, and scaling to the largest problem sizes. This analysis is performed within the shallow-water dynamical core option of a full climate model code base to enable a wealth of simulations for study, with the aim of informing solver development within the more complete hydrostatic dynamical core used for climate research. The limitations and benefits to using explicit versus implicit methods, with different parameters and settings, are discussed in light of the trade-offs with Message Passing Interface (MPI) communication and memory and their inherent efficiency bottlenecks. Given the performance behavior across the configurations analyzed here, the recommendation for future work using the implicit solvers is conditional based on scale separation and the stiffness of the problem. For the regionally refined configurations, the implicit method has about the same efficiency as the explicit method, without considering efficiency gains from a preconditioner. The potential for improvement using a preconditioner is greatest for higher spectral order configurations, where more work is shifted to the linear solver. Finally, initial simulations with OpenACC directives to utilize a Graphics Processing Unit (GPU) when performing function evaluations show improvements locally, and that overall gains are possible with adjustments to data exchanges.

58 GEOSCIENCES↗

DOE OSTI2018

Kinetic Simulation of Collisional Magnetized Plasmas with Semi-implicit Time Integration

Plasmas with varying collisionalities occur in many applications, such as tokamak edge regions, where the flows are characterized by significant variations in density and temperature. While a kinetic model is necessary for weakly-collisional high-temperature plasmas, high collisionality in colder regions render the equations numerically stiff due to disparate time scales. In this study, we propose an implicit–explicit algorithm for such cases, where the collisional term is integrated implicitly in time, while the advective term is integrated explicitly in time, thus allowing time step sizes that are comparable to the advective time scales. This partitioning results in a more efficient algorithm than those using explicit time integrators, where the time step sizes are constrained by the stiff collisional time scales. Finally, we implement semi-implicit additive Runge–Kutta methods in COGENT, a high-order finite-volume gyrokinetic code and test the accuracy, convergence, and computational cost of these semi-implicit methods for test cases with highly-collisional plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Fully implicit crystal plasticity models representing orientations with modified Rodrigues parameters

Here, this work describes a crystal plasticity formulation combining several mathematical, numerical, and implementation choices to produce a highly efficient model. Specifically, the key choices in the implementation are (1) representing orientations with modified Rodrigues parameters, (2) implementing a fully coupled implicit time integration for the elastic stretch, the crystal orientations, and the model internal variables, (3) implementing the model in the NEML2 constitutive modeling framework, based on PyTorch, to vectorize the calculations and port the computation to GPUs and other hardware accelerators, and (4) an exact implementation of the consistent tangent matrix, even for arbitrary coupling to other field variables beyond the displacements, like temperature, neutron fluence, etc. The first two features of the model are, to our knowledge, novel. The paper considers each of these choices individually as well as the final model as a whole. This includes a full description of modified Rodrigues parameters, their advantages over other representations of orientations, the mathematical formulae and tools required to implement a model with modified Rodrigues parameters, and a detailed description of the geometry of the space of modified Rodrigues parameters (in an appendix). It also includes a description of a fully implicit time integration scheme for the orientations and the advantages in representing orientations with modified Rodrigues parameters in implementing such a model. The work then assess, via numerical examples, the advantages of fully coupled implicit time integration versus more common decoupled and explicit time integration schemes. These studies demonstrate the computational advantages of fully coupled integration versus other time integration algorithms, though the performance of the competing models depends on the complexity of the underlying single crystal model. The study concludes by demonstrating that the choice of time integration method affects the sharpness of the predicted texture, with explicit methods for integrating the orientations overestimating texture sharpness and implicit methods underestimating texture sharpness.

Crystal plasticity↗

DOE OSTI2020

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Implicit solvent models are a computationally efficient method of representing solid/liquid interfaces prevalent in electrocatalysis, energy storage, and materials science. However, electronic structure changes induced at the metallic surface by the dielectric continuum are not fully understood. To address this, we perform DFT calculations for the Pt(111)/water interface, in order to compare Poisson–Boltzmann continuum solvation methods with ab initio molecular dynamics (AIMD) simulations of explicit solvent. We show that the implicit solvent cavity can be parametrized in terms of the electric dipole moment change at the equilibrated explicit Pt/water interface to obtain the potential of zero charge (PZC). We also compare the accuracy of aqueous enthalpies of adsorption of phenol on Pt(111) using geometry and charge density based dielectric cavitation methods. The ability to parametrize the cavity according to individual atoms, as afforded in the geometry based approach, is key to obtaining accurate enthalpy changes of adsorption under aqueous conditions. Additionally, we show that the electronic structure changes induced by explicit solvent and our proposed implicit solvent parametrization scheme yield comparable density difference profiles and d-band projected density of states. We therefore demonstrate the capability of implicit solvent approaches to capture both the energetics of adsorption processes and the main electronic effects of aqueous solvent on the metallic surface. Therefore, this work provides a scheme for computationally efficient simulations of interfacial processes for applications in areas such as heterogeneous catalysis and electrochemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

One of the major open challenges in ab initio simulations of the electrochemical interface is the determination of electrochemical barriers under a constant driving force. Existing methods to do so include extrapolation techniques based on fully explicit treatments of the electrolyte, as well as implicit solvent models which allow for a continuous variation in electrolyte charge. Emerging hybrid continuum models have the potential to revolutionize the field, since they account for the electrolyte with little computational cost while retaining some explicit electrolyte, representing a “best of both worlds” method. In this work, we present a unified approach to determine reaction energetics from fully explicit, implicit, and hybrid treatments of the electrolyte based on a new multicapacitor model of the electrochemical interface. A given electrode potential can be achieved by a variety of interfacial structures; a crucial insight from this work is that the effective surface charge gives a good proxy of the local potential, the true driving force of electrochemical processes. In contrast, we show that the traditionally considered work function gives rise to multivalued functions depending on the simulation cell size. Furthermore, we show that the reaction energetics are largely insensitive to the countercharge distribution chosen in hybrid implicit/explicit models, which means that any of the myriad implicit electrolyte models can be equivalently applied. Furthermore, this work thus paves the way for the accurate treatment of ab initio reaction energetics of general surface electrochemical processes using both implicit and explicit electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Implicit full-F simulations of neoclassical ion transport

The development of implicit time integration capabilities for axisymmetric full-F continuum simulations of ion neoclassical transport is reported. The approach involves the implicit treatment of the gyrokinetic Vlasov equation coupled to the nonlinear Fokker–Planck collision model in the long-wavelength limit approximation. To facilitate implicit simulations, advanced preconditioning of individual physics operators is developed, and a global multi-physics preconditioner is constructed by adopting an operator splitting methodology. The algorithm is implemented in the finite-volume code COGENT and is applied to study neoclassical transport properties for both the main ion species and the lithium impurity species in the closed-field-line region of the LTX- β tokamak. The implicit COGENT simulations elucidate the role of non-local transport effects, while demonstrating substantial speedup over the corresponding explicit approach.

Dorf, Mikhail [Lawrence Livermore National Laborat↗

DOE OSTI2013

EXPLICIT-IMPLICIT SCHEME FOR RELATIVISTIC RADIATION HYDRODYNAMICS

We propose an explicit-implicit scheme for numerically solving special relativistic radiation hydrodynamic equations, which ensures a conservation of total energy and momentum (matter and radiation). In our scheme, zeroth and first moment equations of the radiation transfer equation are numerically solved without employing a flux-limited diffusion approximation. For an hyperbolic term, of which the timescale is the light crossing time when the flow velocity is comparable to the speed of light, is explicitly solved using an approximate Riemann solver. Source terms describing an exchange of energy and momentum between the matter and the radiation via the gas-radiation interaction are implicitly integrated using an iteration method. The implicit scheme allows us to relax the Courant-Friedrichs-Lewy condition in optically thick media, where heating/cooling and scattering timescales could be much shorter than the dynamical timescale. We show that our numerical code can pass test problems of one- and two-dimensional radiation energy transport, and one-dimensional radiation hydrodynamics. Our newly developed scheme could be useful for a number of relativistic astrophysical problems. We also discuss how to extend our explicit-implicit scheme to the relativistic radiation magnetohydrodynamics.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Parameter estimation by implicit sampling

© 2015 Mathematical Sciences Publishers. Implicit sampling is a weighted sampling method that is used in data assimilation to sequentially update state estimates of a stochastic model based on noisy and incomplete data. Here we apply implicit sampling to sample the posterior probability density of parameter estimation problems. The posterior probability combines prior information about the parameter with information from a numerical model, e.g., a partial differential equation (PDE), and noisy data. The result of our computations are parameters that lead to simulations that are compatible with the data. We demonstrate the usefulness of our implicit sampling algorithm with an example from subsurface flow. For an efficient implementation, we make use of multiple grids, BFGS optimization coupled to adjoint equations, and Karhunen-Loève expansions for dimensional reduction. Several difficulties of Markov chain Monte Carlo methods, e.g., estimation of burn-in times or correlations among the samples, are avoided because the implicit samples are independent.

Morzfeld, Matthias↗

DOE OSTI2017

NUEN-618 Class Project: Actually Implicit Monte Carlo

This research describes a new method for the solution of the thermal radiative transfer (TRT) equations that is implicit in time which will be called Actually Implicit Monte Carlo (AIMC). This section aims to introduce the TRT equations, as well as the current workhorse method which is known as Implicit Monte Carlo (IMC). As the name of the method proposed here indicates, IMC is a misnomer in that it is only semi-implicit, which will be shown in this section as well.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1981

Stability analysis of numerical boundary conditions and implicit difference approximations for hyperbolic equations

Implicit, noniterative, finite difference schemes were recently developed by several authors for multidimensional systems of nonlinear hyperbolic partial differential equations. When applied to linear model equations with periodic boundary conditions those schemes are unconditionally stable (A-stable). As applied in practice the algorithms often face a severe time step restriction. A major source of the difficulty is the treatment of the numerical boundary conditions. One conjecture was that unconditional stability requires implicit numerical boundary conditions. An apparent counter example was the space time extrapolation considered by Gustafsson, Kreiss, and Sunstrom. Spatial (implicit) and space time (explicit) extrapolation using normal mode analysis for a finite and infinite number of spatial mesh intervals are examined. The results indicate that for unconditional stability with a finite number of spatial mesh intervals, the numerical boundary conditions must be implicit.

Beam, R. M.↗

NASA NTRS1979

Implicit finite-difference simulations of steady and unsteady transonic flows

Implicit methods for several fluid dynamic formulations have been developed and applied to steady-state and low-frequency transonic flows. The basic steps involved in the construction of implicit schemes include: selection of linearly stable accurate implicit difference operators, time-linearization of nonlinear terms, and approximate factorization of the implicit operators into easily solved systems of equations. The proposed schemes are found very efficient for the simpler formulations.

Ballhaus, W. F.↗

NASA NTRS1982

Studies of implicit and explicit solution techniques in transient thermal analysis of structures

Studies aimed at an increase in the efficiency of calculating transient temperature fields in complex aerospace vehicle structures are reported. The advantages and disadvantages of explicit and implicit algorithms are discussed and a promising set of implicit algorithms with variable time steps, known as GEARIB, is described. Test problems, used for evaluating and comparing various algorithms, are discussed and finite element models of the configurations are described. These problems include a coarse model of the Space Shuttle wing, an insulated frame tst article, a metallic panel for a thermal protection system, and detailed models of sections of the Space Shuttle wing. Results generally indicate a preference for implicit over explicit algorithms for transient structural heat transfer problems when the governing equations are stiff (typical of many practical problems such as insulated metal structures). The effects on algorithm performance of different models of an insulated cylinder are demonstrated. The stiffness of the problem is highly sensitive to modeling details and careful modeling can reduce the stiffness of the equations to the extent that explicit methods may become the best choice. Preliminary applications of a mixed implicit-explicit algorithm and operator splitting techniques for speeding up the solution of the algebraic equations are also described.

Adelman, H. M.↗

NASA NTRS1984

Implicit Numerical Methods in Meteorology

The development of a fully implicit finite-difference model, whose time step is chosen solely to resolve accurately the physical flow of interest is discussed. The method is based on an operator factorization which reduces the dimensionality of the implicit approach: at each time step only (spatially) one-dimensional block-tridiagonal linear systems must be solved. The scheme uses two time levels and is second-order accurate in time. Compact implicit spatial differences are used, yielding fourth-order accuracy both vertically and horizontally. In addition, the development of a fully interactive computer code is discussed. With this code the user will have a choice of models, with various levels of accuracy and sophistication, which are imbedded, as subsets of the fully implicit 3D code.

Augenbaum, J.↗

NASA NTRS1985

An implicit time-marching method for studying unsteady flow with massive separation

A fully implicit time-marching method is developed such that all spatial derivatives are approximated using central differences, but no use is made of any artificial dissipation. The numerical method solves the discretized equations using Alternating Direction Implicit-Block Gaussian Elimination technique. The method is implemented in the unsteady analysis, which solves the incompressible Navier-Stokes equations in terms of vorticity and stream function in generalized orthogonal coordinates. A clustered conformal C-grid is employed, and every effort is made to resolve the various length scales in the flow problem. The metric discontinuity at the branch-cut is treated appropriately using analytic continuation. Introduction of the BGE reordering permits implicit treatment of the branch cut in the numerical method. The vorticity singularity at the cusped trailing edge is also appropriately treated. This accurate and efficient implicit method is used to study flow at Re = 1000, past a 12-percent thick symmetric Joukowski airfoil at high angle of attack 30 and 53 deg.

Osswald, G. A.↗

NASA NTRS1985

Implicit TVD schemes for hyperbolic conservation laws in curvilinear coordinates

The Harten (1983, 1984) total variation-diminishing (TVD) schemes, constituting a one-parameter explicit and implicit, second-order-accurate family, have the property of not generating spurious oscillations when applied to one-dimensional, nonlinear scalar hyperbolic conservation laws and constant coefficient hyperbolic systems. These methods are presently extended to the multidimensional hyperbolic conservation laws in curvilinear coordinates. Means by which to linearize the implicit operator and solution strategies, in order to improve the computation efficiency of the implicit algorithm, are discussed. Numerical experiments with steady state airfoil calculations indicate that the proposed linearized implicit TVD schemes are accurate and robust.

Yee, H. C.↗

NASA NTRS1986

The effects of various implicit operators on a flux vector splitting method

Three different implicit operators in a numerical method for solving the two-dimensional steady Euler equations using flux vector splitting are investigated. These include the implementation of the true Jacobian matrices in the implicit part, the use of their splitting approximate form, and a modification of the implicit part of the scheme that uses the scalar form of the implicit part based on the spectral radii of the split Jacobian matrices. The three versions of the basic algorithm are compared with the results given by two common numerical methods using several two-dimensional test cases. Special attention is paid to the quality of results as well as computational efficiency and convergence properties.

Von Lavante, E.↗

NASA NTRS1989

Explicit, implicit, and hybrid methods

Time integration methods can be separated into two groups: explicit and implicit. Methods which do not involve the solution of any algebraic equations are called explicit, while those that require the solution of equations are called implicit. The relative advantages and disadvantages of explicit and implicit methods are summarized. The major trend in the past decade of research was to use hybrization methods to take advantage of the complementary nature of the positive attributes of explicit and implicit integration. These trends are briefly discussed.

Belytschko, T.↗

NASA NTRS1988

High-order low-pass implicit tangent filters for use in finite area calculations

High-order implicit tangent filters are developed. The implicit tangent filters possess a highly selective amplitude response function and they can be applied relatively close to a boundary. Comparisons are made between the implicit and the traditional or explicit filters. Numerical simulations are performed to test the response in a limited-area model. An algorithm to maximize computing efficiency is presented. All tests indicate the desirability and utility of the implicit tangent filter.

Raymond, William H.↗