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DOE OSTI2015

SU-E-T-22: A Deterministic Solver of the Boltzmann-Fokker-Planck Equation for Dose Calculation

Purpose: The Boltzmann-Fokker-Planck equation (BFPE) accurately models the migration of photons/charged particles in tissues. While the Monte Carlo (MC) method is popular for solving BFPE in a statistical manner, we aim to develop a deterministic BFPE solver based on various state-of-art numerical acceleration techniques for rapid and accurate dose calculation. Methods: Our BFPE solver is based on the structured grid that is maximally parallelizable, with the discretization in energy, angle and space, and its cross section coefficients are derived or directly imported from the Geant4 database. The physical processes that are taken into account are Compton scattering, photoelectric effect, pair production for photons, and elastic scattering, ionization and bremsstrahlung for charged particles.While the spatial discretization is based on the diamond scheme, the angular discretization synergizes finite element method (FEM) and spherical harmonics (SH). Thus, SH is used to globally expand the scattering kernel and FFM is used to locally discretize the angular sphere. As a Result, this hybrid method (FEM-SH) is both accurate in dealing with forward-peaking scattering via FEM, and efficient for multi-energy-group computation via SH. In addition, FEM-SH enables the analytical integration in energy variable of delta scattering kernel for elastic scattering with reduced truncation error from the numerical integration based on the classic SH-based multi-energy-group method. Results: The accuracy of the proposed BFPE solver was benchmarked against Geant4 for photon dose calculation. In particular, FEM-SH had improved accuracy compared to FEM, while both were within 2% of the results obtained with Geant4. Conclusion: A deterministic solver of the Boltzmann-Fokker-Planck equation is developed for dose calculation, and benchmarked against Geant4. Xiang Hong and Hao Gao were partially supported by the NSFC (#11405105), the 973 Program (#2015CB856000) and the Shanghai Pujiang Talent Program (#14PJ1404500)

60 APPLIED LIFE SCIENCES↗

NASA NTRS1994

Optimization of Wing-Body Configurations by the Euler Equations

This paper describes a new wing-body design procedure which is based on the Euler equations and a constrained numerical optimization technique. The geometry modification is based on a set of fundamental modes defined on the unit interval. A design example involving a generic wing-body model is presented to demonstrate the usefulness of the design program. It is shown that the use of an Euler solver coupled with a direct numerical optimization procedure is affordable on the current generation of supercomputers.

Chang, I.-Chung↗

NASA NTRS1988

Non-oscillatory central differencing for hyperbolic conservation laws

Many of the recently developed high resolution schemes for hyperbolic conservation laws are based on upwind differencing. The building block for these schemes is the averaging of an appropriate Godunov solver; its time consuming part involves the field-by-field decomposition which is required in order to identify the direction of the wind. Instead, the use of the more robust Lax-Friedrichs (LxF) solver is proposed. The main advantage is simplicity: no Riemann problems are solved and hence field-by-field decompositions are avoided. The main disadvantage is the excessive numerical viscosity typical to the LxF solver. This is compensated for by using high-resolution MUSCL-type interpolants. Numerical experiments show that the quality of results obtained by such convenient central differencing is comparable with those of the upwind schemes.

Nessyahu, Haim↗

NASA NTRS1990

Non-oscillatory central differencing for hyperbolic conservation laws

Nessyahu, Haim↗

DOE OSTI2015

Petascale solvers for anisotropic PDEs in atmospheric modelling on GPU clusters

Memory bound applications such as solvers for large sparse systems of equations remain a challenge for GPUs. Fast solvers should be based on numerically efficient algorithms and implemented such that global memory access is minimised. To solve systems with trillions ( O ( 10 12 ) ) unknowns the code has to make efficient use of several million individual processor cores on large GPU clusters. We describe the multi-GPU implementation of two algorithmically optimal iterative solvers for anisotropic PDEs which are encountered in (semi-) implicit time stepping procedures in atmospheric modelling. In this application the condition number is large but independent of the grid resolution and both methods are asymptotically optimal, albeit with different absolute performance. In particular, an important constant in the discretisation is the CFL number; only the multigrid solver is robust to changes in this constant. We parallelise the solvers and adapt them to the specific features of GPU architectures, paying particular attention to efficient global memory access. We achieve a performance of up to 0.78 PFLOPs when solving an equation with 0.55 · 10 12 unknowns on 16384 GPUs; this corresponds to about 3% of the theoretical peak performance of the machine and we use more than 40% of the peak memory bandwidth with a Conjugate Gradient (CG) solver. Although the other solver, a geometric multigrid algorithm, has a slightly worse performance in terms of FLOPs per second, overall it is faster as it needs less iterations to converge; the multigrid algorithm can solve a linear PDE with half a trillion unknowns in about one second.

Computer Science↗

NASA NTRS2015

Numerical Study of the High-Speed Leg of a Wind Tunnel

The paper describes a numerical study of the high-speed leg of the NASA Langley 14 x 22-ft Low-Speed Wind Tunnel. The high-speed leg consists of the settling chamber, contraction, test section, and first diffuser. Results are shown comparing two different sources of surface geometry, and two different unstructured grid solvers for the flow characteristics. Numerical simulations of the flow on the tunnel centerline, boundary layer profiles on the floor, and wall static pressures have been compared with experiment. Flow angularities along the test section length have also been determined.

Nayani, Sudheer↗

DOE OSTI2024

Implementing Ordinary Differential Equation Solvers in Rust Programming Language for Modeling Vehicle Powertrain Systems: Preprint

Efficient and accurate ordinary differential equation (ODE) solvers are necessary for powertrain and vehicle dynamics modeling. However, current commercial ODE solvers can be financially prohibitive, leading to a need for accessible, effective, open-source ODE solvers designed for powertrain modeling. Rust is a compiled programming language that has the potential to be used for fast and easy-to-use powertrain models, given its exceptional computational performance, robust package ecosystem, and short time required for modelers to become proficient. However, of the three commonly used (>3,000 downloads) packages in Rust with ODE solver capabilities, only one has more than four numerical methods implemented, and none are designed specifically for modeling physical systems. Therefore, the goal of the Differential Equation System Solver (DESS) was to implement accurate ODE solvers in Rust designed for the component-based problems often seen in powertrain modeling. DESS is a text-based software package that provides a flexible framework for building and solving systems of ODEs. This allows DESS to be included as a dependency for automotive powertrain models that require a variety of solvers and solver configurations. Seven explicit ODE solver methods have been implemented in DESS: Euler’s, Heun’s, midpoint, Ralston’s, classic Runge-Kutta, Bogacki-Shampine, and Cash-Karp. These represent five fixed-step methods and two adaptive-step methods. This paper shows that the solver implementations increase accuracy and computational efficiency compared to Euler's method when modeling a system of three thermal masses in Rust. DESS also includes features designed for modeling component-based physical systems. Users can define relationships between nodes in their system, which the package then translates into a system of equations, leading to simpler and more intuitive code. In the case of a three-thermal-mass system, the user can specify node thermal properties (e.g., thermal capacitance), how nodes are interconnected, and thermal conductance between nodes rather than providing a system of equations. The core contribution from this work is an open-source, text-based Rust package with ODE solvers for automotive powertrain modeling to support cost-free, fast, and accurate simulation.

ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1992

Computation of non-equilibrium flow downstream of a plasma torch

Numerical solutions of the Navier-Stokes equations for compressible reacting flow in an axisymmetric geometry are presented for a nitrogen plasma torch with both thermal and chemical nonequilibrium. The Navier-Stokes equations are solved using a new axisymmetric finite element/finite volume formulation in which the convective flux is treated by an extension of the approximate Riemann solver due to Osher. The numerical scheme is validated by comparison with a previous solution of the same problem using a different computational scheme. Results obtained using two different models of nonthermal dissociation rates are compared to experimental data.

Harle, Christophe↗

DOE OSTI2021

Asynchronous Iterative Solvers for Extreme-Scale Computing

The Asynchronous Iterative Solvers for Extreme-Scale Computing (AsyncIS) project aims to explore more efficient numerical algorithms by decreasing their overhead. AsyncIS does this by replacing the outer Krylov subspace solver with an asynchronous optimized Schwarz method, thereby removing the global synchronization and bulk synchronous operations typically used in numerical codes. AsyncIS—a U.S. Department of Energy (DOE)-funded collaboration between Georgia Tech, the University of Tennessee, Knoxville, Temple University, and Sandia National Laboratories—also focuses on the development and optimization of asynchronous preconditioners (i.e., preconditioners that are generated and/or applied in an asynchronous fashion). The novel preconditioning algorithms that provide fine-grained parallelism enable preconditioned Krylov solvers to run efficiently on large-scale distributed systems and manycore accelerators like GPUs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Towards large-scale quantum optimization solvers with few qubits

Quantum computers hold the promise of more efficient combinatorial optimization solvers, which could be game-changing for a broad range of applications. However, a bottleneck for materializing such advantages is that, in order to challenge classical algorithms in practice, mainstream approaches require a number of qubits prohibitively large for near-term hardware. Here we introduce a variational solver for MaxCut problems over $m={{\mathcal{O}}}({n}^{k})$ binary variables using only n qubits, with tunable k > 1. The number of parameters and circuit depth display mild linear and sublinear scalings in m , respectively. Moreover, we analytically prove that the specific qubit-efficient encoding brings in a super-polynomial mitigation of barren plateaus as a built-in feature. Altogether, this leads to high quantum-solver performances. For instance, for m = 7000, numerical simulations produce solutions competitive in quality with state-of-the-art classical solvers. In turn, for m = 2000, experiments with n = 17 trapped-ion qubits feature MaxCut approximation ratios estimated to be beyond the hardness threshold 0.941. Our findings offer an interesting heuristics for quantum-inspired solvers as well as a promising route towards solving commercially-relevant problems on near-term quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Upwind vs. downwind: loads and acoustics of a 1.5 MW wind turbine

This paper discusses the motivation, preparation, risk mitigation, execution, and results of a full-scale experiment where the conventional upwind rotor of a 1.5 MW wind turbine was operated in a downwind configuration. The experiment took place at the National Renewable Energy Laboratory Flatirons Campus in Colorado, USA, and involved the collection of loads and power together with acoustic measurements from an array of four microphones. To validate the numerical predictions of the aeroelastic solver OpenFAST in terms of loads and performance, 410 min of downwind operation and 960 min of conventional upwind operations were used. In the wind speed range from 4.5 to 12.5 m s−1, the downwind rotor generates higher damage equivalent loads for the blade root flapwise moment, blade root edgewise moment, and tower-base fore-aft moment compared to the upwind rotor. For these metrics of fatigue loads, numerical predictions match the experimental observations well. OpenFAST is, however, also seen underpredicting a power gain in the downwind rotor. In terms of acoustics, the overall sound pressure levels recorded in the field are similar between the upwind and downwind cases, but downwind operation worsens the metrics describing amplitude modulation.

17 WIND ENERGY↗

NASA NTRS2002

Incompressible Navier-Stokes Solvers in Primative Variables and their Applications to Steady and Unsteady Flow Simulations

This paper reviews recent progress made in incompressible Navier-Stokes simulation procedures and their application to problems of engineering interest. Discussions are focused on the methods designed for complex geometry applications in three dimensions, and thus are limited to primitive variable formulation. A summary of efforts in flow solver development is given followed by numerical studies of a few example problems of current interest. Both steady and unsteady solution algorithms and their salient features are discussed. Solvers discussed here are based on a structured-grid approach using either a finite -difference or a finite-volume frame work. As a grand-challenge application of these solvers, an unsteady turbopump flow simulation procedure has been developed which utilizes high performance computing platforms. In the paper, the progress toward the complete simulation capability of the turbo-pump for a liquid rocket engine is reported. The Space Shuttle Main Engine (SSME) turbo-pump is used as a test case for evaluation of two parallel computing algorithms that have been implemented in the INS3D code. The relative motion of the grid systems for the rotorstator interaction was obtained using overact grid techniques. Unsteady computations for the SSME turbo-pump, which contains 114 zones with 34.5 million grid points, are carried out on SCSI Origin 3000 systems at NASA Ames Research Center. The same procedure has been extended to the development of NASA-DeBakey Ventricular Assist Device (VAD) that is based on an axial blood pump. Computational, and clinical analysis of this device are presented.

Kiris, Cetin C.↗

DOE OSTI2025

SOLEDGE3X full vessel plasma boundary simulations of ITER non-active phase plasmas

The onset of detachment in the ITER machine is analyzed in this work through the help of 2D-axisymmetric boundary plasma simulations with the SOLEDGE3X-EIRENE code, which features a numerical domain for the plasma solver extending up to the first wall. The plasma boundary is computed in scenarios from the first non-active phase of ITER, in pure H and at 20 MW. This set of simulations is used in two aspects: first, to study the plasma detachment in the divertor, and second, the plasma conditions, fluxes, and beryllium erosion at the first wall. Here, the code results are also compared to those obtained with the well-established SOLPS-ITER code, which includes a plasma numerical domain only covering the main SOL. Results show an increase in the SOL width λ q with increasing density, and a detailed analysis is carried out, for the first time, on each of the different plasma-neutral interactions in the code’s physics model in EIRENE. The gross beryllium erosion rates of first wall panels are estimated from 2D simulations, with the aim of assessing their sensitivity to two parameters: the divertor density regime, and the presence of density shoulders in the far-SOL formed by enhanced perpendicular transport at this location. The erosion contributions from neutrals and ions are considered in each case, and the charge-exchange atoms fluxes and energy distributions are provided, highlighting the two atom populations (cold and charge-exchange).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1995

Development of a linearized unsteady Euler analysis for turbomachinery blade rows

A linearized unsteady aerodynamic analysis for axial-flow turbomachinery blading is described in this report. The linearization is based on the Euler equations of fluid motion and is motivated by the need for an efficient aerodynamic analysis that can be used in predicting the aeroelastic and aeroacoustic responses of blade rows. The field equations and surface conditions required for inviscid, nonlinear and linearized, unsteady aerodynamic analyses of three-dimensional flow through a single, blade row operating within a cylindrical duct, are derived. An existing numerical algorithm for determining time-accurate solutions of the nonlinear unsteady flow problem is described, and a numerical model, based upon this nonlinear flow solver, is formulated for the first-harmonic linear unsteady problem. The linearized aerodynamic and numerical models have been implemented into a first-harmonic unsteady flow code, called LINFLUX. At present this code applies only to two-dimensional flows, but an extension to three-dimensions is planned as future work. The three-dimensional aerodynamic and numerical formulations are described in this report. Numerical results for two-dimensional unsteady cascade flows, excited by prescribed blade motions and prescribed aerodynamic disturbances at inlet and exit, are also provided to illustrate the present capabilities of the LINFLUX analysis.

Verdon, Joseph M.↗

NASA NTRS1989

Numerical simulation of flow over a hypersonic aircraft using an explicit upwind PNS solver

A hypersonic flow field over a generic airplane configuration is simulated by solving the Parabolized Navier-Stokes (PNS) equations. The finite difference solution of the PNS equations is calculated using a noniterative space marching, explicit, upwind scheme recently developed by the authors. Special gridding techniques are used which allowed the sharp changes in surface geometry of the airplane configuration to be modelled without smoothing of corners. Comparisons of the PNS results to a solution of the Navier-Stokes equations demonstrates a good agreement of the numerical results in approximately 1/6 of the cpu time. This paper demonstrates that the explicit upwind algorithm for solving the PNS equations is an efficient method for simulating hypersonic flow fields about complete airplane configurations and should be considered as an alternative to solving the Navier-Stokes equations for flow fields where the PNS equations are valid.

Korte, John J.↗

NASA NTRS2021

Integration of an Arm Kinematics Hot Patch onboard the Curiosity Rover

NASA's Mars Science Laboratory (MSL) mission has updated the Curiosity rover's flight software multiple times since landing on Mars on August 6, 2012. The most common patching method has been a hot patch, in which running flight software is modified after being copied into RAM from its persistent storage. The latest hot patch to be installed on Curiosity fixed an issue in the robotic arm software that computes generalized inverse kinematics. Additional unit testing performed since the start of the surface mission revealed that this software can sometimes produce erroneous solutions.The cause was identified as numerical instability in a quartic root finder. When the inputs to that solver are not well conditioned, floating-point numerical issuescan cause erroneous roots to be reported. In theory, this could result in the robotic arm turret instruments being commanded to unintended positions, for example, below the terrain surface. Out of approximately 3.7 million unit test cases, 97.2\% of the position errors were below 5 mm. However, there were 16 test cases where theposition error was greater than 20 cm, and the maximum position error was 1.2 meters.The patch was uploaded to Curiosity on sol 2642 (January 11, 2020) after the solution was developed, re-implemented as a hot patch, and validated and verified using Earth-based Curiosity testbeds. A checkout test of the patch was performed on Curiosity on sol 2657, and nominal use of the patch began on sol 2658. In this paper, we describe the steps that led to integrating the arm kinematic hot patch into Curiosity's flight software, from the discovery of the bug to the nominal use of the patch in flight.

Maimone, Mark↗

DOE OSTI2022

Enabling New Flexibility in the SUNDIALS Suite of Nonlinear and Differential/Algebraic Equation Solvers

In recent years, the SUite of Nonlinear and DIfferential/ALgebraic equation Solvers (SUNDIALS) has been redesigned to better enable the use of application-specific and third-party algebraic solvers and data structures. Throughout this work, we have adhered to specific guiding principles that minimized the impact to current users while providing maximum flexibility for later evolution of solvers and data structures. The redesign was done through the addition of new linear and nonlinear solvers classes, enhancements to the vector class, and the creation of modern Fortran interfaces. The vast majority of this work has been performed “behind-the-scenes,” with minimal changes to the user interface and no reduction in solver capabilities or performance. These changes allow SUNDIALS users to more easily utilize external solver libraries and create highly customized solvers, enabling greater flexibility on extreme-scale, heterogeneous computational architectures.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

ColDICE: A parallel Vlasov–Poisson solver using moving adaptive simplicial tessellation

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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗