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At least 433 records · Page 24

Performance Improvements of the Griffin Solvers in FY24

The Griffin code is a MOOSE-based reactor physics application jointly developed by Idaho National Laboratory and Argonne National Laboratory under the Department of Energy Office of Nuclear Energy Nuclear Energy Advanced Modeling and Simulation Program. This fiscal year, we have made significant efforts to improve the performance of transport solver options and cross-section generation for the efficient use of Griffin in advanced reactor applications. For the HFEM-PN solver, the residual evaluations of HFEM kernels were optimized by utilizing the pre- computed averaged cross sections for individual elements. Numerical integration involving the evaluation of basis functions at quadrature points was bypassed by facilitating precomputed element mass matrices for response matrices. Red-black iterations were improved by introducing a new generalized minimum residual based solver. The memory usage of response matrix storage was significantly reduced by applying basis function rotations on interfaces and calculating volumetric odd-parity moments on the fly. Additionally, the adjoint flux and transient calculation capabilities of the HFEM-PN solver were successfully implemented and verified using the TWIGL benchmark problem. For the DFEM-SN solver, memory footprint and computation time were significantly reduced by not treating angular flux vectors as the MOOSE nonlinear system vectors. Specifically for IQS, scalar adjoint weighting was introduced to further eliminate angular adjoint flux storage in the MOOSE auxiliary system. It was demonstrated through the three-dimensional Advanced Burner Test Reactor core problem that the memory usage for transient calculations with the IQS method was reduced by over 7.5× compared to before the optimizations. For the self-shielding application programming interface, a new double-heterogeneity treatment method, named the Bell Function-Based Analytic Two-Region Slowing Down Method, was developed to efficiently flux-volume homogenize TRISO particles with the matrix. Additionally, optimizations were made to hyper- fine group (HFG) slowing down calculations by pretabulating collision probability coefficients and grouping isotopes, significantly reducing the computational time for calculating scattering sources per HFG. Lastly, the pin power reconstruction module was extended to account for temporal behavior in a microreactor analysis problem, specifically for a control drum transient. Verification tests for each of these improvements demonstrated significant performance enhancements and memory reduction.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

A domain decomposition method of stochastic PDEs: An iterative solution techniques using a two-level scalable preconditioner

Recent advances in high performance computing systems and sensing technologies motivate computational simulations with extremely high resolution models with capabilities to quantify uncertainties for credible numerical predictions. A two-level domain decomposition method is reported in this investigation to devise a linear solver for the large-scale system in the Galerkin spectral stochastic finite element method (SSFEM). In particular, a two-level scalable preconditioner is introduced in order to iteratively solve the large-scale linear system in the intrusive SSFEM using an iterative substructuring based domain decomposition solver. The implementation of the algorithm involves solving a local problem on each subdomain that constructs the local part of the preconditioner and a coarse problem that propagates information globally among the subdomains. The numerical and parallel scalabilities of the two-level preconditioner are contrasted with the previously developed one-level preconditioner for two-dimensional flow through porous media and elasticity problems with spatially varying non-Gaussian material properties. A distributed implementation of the parallel algorithm is carried out using MPI and PETSc parallel libraries. The scalabilities of the algorithm are investigated in a Linux cluster.

42 ENGINEERING↗

Implementation of Parallel Adaptive-Krylov Exponential Solvers for Stiff Problems

Recently exponential integrators have been receiving increased attention as a means of solving large stiff systems of ODEs. Preliminary performance analysis demonstrated that exponential integrators hold promise compared to state-of-the-art implicit methods. However, much work remains to be done to understand in detail possible computational advantages these methods may offer in practice. This is particularly true for supercomputer-scale problems as there has been very little work on parallelizing exponential methods. In this paper we describe an implementation of a suite of parallel exponential solvers. Additionally, we present some performance tests on four stiff benchmark problems of a particular adaptive-Krylov exponential propagation iterative Runge--Kutta (EPIRK) method from the suite, and compare efficiency with the Newton--Krylov implicit solver CVODE.

97 MATHEMATICS AND COMPUTING↗

jaxhps: An elliptic PDE solver built with machine learning in mind

Elliptic partial differential equations (PDEs) can model many physical phenomena, such as electrostatics, acoustics, wave propagation, and diffusion. In scientific machine learning settings, a high-throughput PDE solver may be required to generate a training dataset, run in the inner loop of an iterative algorithm, or interface directly with a deep neural network. To provide value to machine learning users, such a PDE solver must be compatible with standard automatic differentiation frameworks, scale efficiently when run on graphics processing units (GPUs), and maintain high accuracy for a large range of input parameters. We have designed the jaxhps package with these use-cases in mind by implementing a highly efficient and accurate solver for elliptic problems with native hardware acceleration and automatic differentiation support.

97 MATHEMATICS AND COMPUTING↗

Parallel-in-Time Solution of Allen-Cahn Equations by Integrating Operator Learning into the Parareal Method

While recent advances in deep learning have shown promising efficiency gains in solving time-dependent partial differential equations (PDEs), matching the accuracy of conventional numerical solvers still remains a challenge. One strategy to improve the accuracy of deep learning-based solutions for time-dependent PDEs is to use the learned model as the coarse propagator in the Parareal method and a traditional numerical method as the fine solver. However, successful integration of deep learning into the Parareal method requires consistency between the coarse and fine solvers, particularly for PDEs exhibiting rapid changes such as sharp transitions. Here, to ensure this consistency, we propose using convolutional neural networks (CNNs) to learn the fully discrete time-stepping operator defined by the same numerical scheme employed as the fine solver. We demonstrate the effectiveness of the proposed method in solving the classical and mass-conservative Allen–Cahn (AC) equations. Through iterative updates in the Parareal algorithm, our approach achieves a significant computational speedup compared to traditional fine solvers while converging to high-accuracy solutions. Our results highlight that the proposed hybrid Parareal algorithm effectively accelerates simulations, particularly when implemented on multiple GPUs, and converges to the desired accuracy in only a few iterations. Another advantage of our method is that the CNN model is trained on trajectory-based data generated from random initial conditions, such that the trained model can be used to solve the AC equations with various initial conditions without retraining. This work demonstrates the potential of integrating neural network methods into parallel-in-time frameworks for efficient and accurate simulations of time-dependent PDEs.

97 MATHEMATICS AND COMPUTING↗

Mixed-precision numerics in scientific applications: survey and perspectives

The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision capabilities, which can achieve performance improvements of up to 8x compared to double-precision in extreme compute-intensive workloads, remain largely untapped in most scientific applications. A growing number of efforts have shown that mixed-precision algorithmic innovations can deliver superior performance without sacrificing accuracy. These developments should prompt computational scientists to seriously consider whether their scientific modeling and simulation applications could benefit from the acceleration offered by new hardware and mixed-precision algorithms. In this survey, we (1) review progress across diverse scientific domains—fluid dynamics, weather and climate, quantum chemistry, and computational genomics—that have begun adopting mixed-precision strategies; (2) examine state-of-the-art algorithmic techniques such as iterative refinement, splitting and emulation schemes, and adaptive precision solvers; (3) assess their implications for accuracy, performance, and resource utilization; and (4) survey the emerging software ecosystem that enables mixed-precision methods at scale. We conclude with perspectives and recommendations on cross-cutting opportunities, domain-specific challenges, and the role of co-design between application scientists, numerical analysts, and computer scientists. Collectively, this survey underscores that mixed-precision numerics can reshape computational science by aligning algorithms with the evolving landscape of hardware capabilities.

Graphics processing units↗

Carbon Organisms Rhizosphere and Protection in Soil Environment model script and input data for soil moisture-respiration responses in tropical forests

Objectives: Climatic drying is predicted for many tropical forests, yet models remain poorly parameterized for tropical forests, hampering predictions of forest-climate feedbacks. We applied an integrated model–experiment approach, parameterizing an ecosystem model Carbon Organisms Rhizosphere and Protection in the Soil Environment (CORPSE) with tropical forest observational data, and comparing model predictions with a field drying manipulation. We hypothesized that drying would suppress soil CO2 fluxes (i.e., respiration) in already-drier tropical forests, but increases CO2 fluxes in wetter tropical forests by alleviating anaerobiosis. We measured soil CO2 fluxes, soil moisture, soil temperature, and forest floor biomass during wet-dry cycles (2015 – 2022) in four Panamanian forests that vary in rainfall and soil fertility. We used the field data to parameterize and run tests in the model.Results: Measured CO2 fluxes declined in the dry season and peaked in the early wet season ahead of peak soil moisture, resulting in a lower soil moisture optimum for respiration than previously modeled. We used this data to parameterize the model, which then predicted increased soil CO2 fluxes in wetter and fertile forests with drying, and decreased fluxes in drier, infertile forests. In contrast to model predictions, a chronic throughfall exclusion experiment in the forests initially suppressed soil CO2 fluxes across forests, with sustained suppression after four years in the wettest forest only (-28 ± 4% during the dry season), but elevated soil CO2 fluxes in a fertile forest after four years (+75 ± 28% during the late wet season), as predicted by the model. The unexpected negative drying effect in the wettest, most infertile forest could have resulted from reduced vertical flushing of nutrients into soils. Including hydro-nutrient interactions in ecosystem models could improve predictions of tropical forest-climate feedbacks (results presented in Cusack et al. 2023). Datasets included: Code files:CORPSE_array.py: Defines the equations of the CORPSE modelCORPSE_solvers: Functions for running the CORPSE model using either iterative or ordinary differential equation (ODE) solversrun_Panama_sims.py: Read in datasets and run the model simulations for this studyInput data:PanamaGradientEcosystemChem_BT_CPools_20152016CO2_DC_20190615.xlsx: Plot characteristics used in running model simulationsLiCor compiled surface flux only to 2020_03 DC_20200825.xlsx: Surface gas exchange fluxes used in model-data comparisonsPARCHED litterfall data for Ben Sulman LD 20200902.xlsx: Litterfall data used to drive model simulationsInitialization data:state_500y_20190823.csv: Initial state of model pools based on previous spinup runsOutput data:Outputs/prev_moisture_response.csv: Simulations of multiple sites using original model moisture response function.Outputs/updated_moisture_response.csv: Simulations of multiple sites using updated model moisture response function.Outputs/dry15_prev_moisture_response.csv: Simulations with soil moisture reduced by 15%, using original moisture response function.Outputs/dry15_updated_moisture_response.csv: Simulations with soil moisture reduced by 15%, using updated moisture response function.Outputs/dry30_prev_moisture_response.csv: Simulations with soil moisture reduced by 30%, using original moisture response function.Outputs/dry30_updated_moisture_response.csv: Simulations with soil moisture reduced by 30%, using updated moisture response function.Outputs/latestart_prev_moisture_response.csv: Simulations with extended dry season, using original moisture response function.Outputs/latestart_updated_moisture_response.csv: Simulations with extended dry season, using updated moisture response function.Outputs/[site name]_oneyear.csv: One-year simulation for each site in expanded site list using original moisture response function.Outputs/[site name]_oneyear_dried.csv: One-year simulation for each site in expanded site list using original moisture response function, with soil moisture reduced by 25%.Outputs/[site name]_oneyear_updated_moisture_response.csv: One-year simulation for each site in expanded site list using updated moisture response function.Outputs/[site name]_oneyear_updated_moisture_response_dried.csv: One-year simulation for each site in expanded site list using updated moisture response function, with soil moisture reduced by 25%.Field plot location data:There is also a .kml file that includes coordinates for all 32 plots included in the study of four forests (n = 4 throughfall reduction and n = 4 control plots per site).

54 ENVIRONMENTAL SCIENCES↗

ULTRA-SHARP nonoscillatory convection schemes for high-speed steady multidimensional flow

For convection-dominated flows, classical second-order methods are notoriously oscillatory and often unstable. For this reason, many computational fluid dynamicists have adopted various forms of (inherently stable) first-order upwinding over the past few decades. Although it is now well known that first-order convection schemes suffer from serious inaccuracies attributable to artificial viscosity or numerical diffusion under high convection conditions, these methods continue to enjoy widespread popularity for numerical heat transfer calculations, apparently due to a perceived lack of viable high accuracy alternatives. But alternatives are available. For example, nonoscillatory methods used in gasdynamics, including currently popular TVD schemes, can be easily adapted to multidimensional incompressible flow and convective transport. This, in itself, would be a major advance for numerical convective heat transfer, for example. But, as is shown, second-order TVD schemes form only a small, overly restrictive, subclass of a much more universal, and extremely simple, nonoscillatory flux-limiting strategy which can be applied to convection schemes of arbitrarily high order accuracy, while requiring only a simple tridiagonal ADI line-solver, as used in the majority of general purpose iterative codes for incompressible flow and numerical heat transfer. The new universal limiter and associated solution procedures form the so-called ULTRA-SHARP alternative for high resolution nonoscillatory multidimensional steady state high speed convective modelling.

Leonard, B. P.↗

Some Remarks on GMRES for Transport Theory

We review some work on the application of GMRES to the solution of the discrete ordinates transport equation in one-dimension. We note that GMRES can be applied directly to the angular flux vector, or it can be applied to only a vector of flux moments as needed to compute the scattering operator of the transport equation. In the former case we illustrate both the delights and defects of ILU right-preconditioners for problems with anisotropic scatter and for problems with upscatter. When working with flux moments we note that GMRES can be used as an accelerator for any existing transport code whose solver is based on a stationary fixed-point iteration, including transport sweeps and DSA transport sweeps. We also provide some numerical illustrations of this idea. We finally show how space can be traded for speed by taking multiple transport sweeps per GMRES iteration. Key Words: transport equation, GMRES, Krylov subspace

Patton, Bruce W.↗

Procedure for Determining One-Dimensional Flow Distributions in Arbitrarily Connected Passages Without the Influence of Pumping

A calculation procedure is presented which allows the one-dimensional determination of flow distributions in arbitrarily connected (branching) flow passages having multiple inlets and exits. The procedure uses an adaptation of the finite element technique, iteratively coupled with an accurate one-dimensional flow solver. The procedure eliminates the usual restrictions inherent with finite element flow calculations. Unlike existing one-dimensional methods, which require simplifications to the flow equations (uncoupling the momentum and energy equations), to allow for arbitrary branching and multiple inlets and exits, the only limitation of the described methodology is that, at present, it can only accommodate non-rotating configurations (no pumping effects). The calculation procedure is robust, and will always converge for physically possible flow. The procedure is described, and its use is illustrated by an example.

Meitner, Peter L.↗

Face- and Cell-Averaged Nodal-Gradient Approach to Cell-Centered Finite-Volume Method on Mixed Grids

In this paper, the averaged nodal-gradient approach previously developed for triangular grids is extended to mixed triangular-quadrilateral grids. It is shown that the face- averaged approach leads to deteriorated iterative convergence on quadrilateral grids. To develop a convergent solver, we consider cell-averaging instead of face-averaging for quadri- lateral cells. We show that the cell-averaged approach leads to a convergent solver and can be efficiently combined with the face-averaged approach on mixed grids. The method is demonstrated for various inviscid and viscous problems from low to high Mach numbers on two-dimensional mixed grids.

Nishikawa, Hiroaki↗

Diffusion Synthetic Acceleration for Heterogeneous Domains, Compatible with Voids

A standard approach to solving the S N transport equations is to use source iteration with diffusion synthetic acceleration (DSA). Although this approach is widely used and effective on many problems, there remain some practical issues with DSA preconditioning, particularly on highly heterogeneous domains. For large-scale parallel simulation, it is critical that both (a) preconditioned source iteration converges rapidly and (b) the action of the DSA preconditioner can be applied using fast, scalable solvers, such as algebraic multigrid (AMG). For heterogeneous domains, these two interests can be at odds. In particular, there exist DSA diffusion discretizations that can be solved rapidly using AMG, but they do not always yield robust/fast convergence of the larger source iteration. Conversely, there exist robust DSA discretizations where source iteration converges rapidly on difficult heterogeneous problems, but fast parallel solvers like AMG tend to struggle applying the action of such operators. Moreover, very few current methods for the solution of deterministic transport are compatible with voids. This paper develops a new heterogeneous DSA preconditioner based on only preconditioning the optically thick subdomains. The resulting method proves robust on a variety of heterogeneous transport problems, including a linearized hohlraum mesh related to inertial confinement fusion. Moreover, the action of the preconditioner is easily computed using O(1) AMG iterations, convergence of the transport iteration typically requires 2 to 5× fewer iterations than current state-of-the-art “full” DSA, and the proposed method is trivially compatible with voids. On the hohlraum problem, rapid convergence is obtained by preconditioning less than 3% of the mesh elements with five to ten AMG iterations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Solving linear equations with messenger-field and conjugate gradient techniques: An application to CMB data analysis

We discuss linear system solvers invoking a messenger-field and compare them with (preconditioned) conjugate gradient approaches. We show that the messenger-field techniques correspond to fixed point iterations of an appropriately preconditioned initial system of linear equations. We then argue that a conjugate gradient solver applied to the same preconditioned system, or equivalently a preconditioned conjugate gradient solver using the same preconditioner and applied to the original system, will in general ensure at least a comparable and typically better performance in terms of the number of iterations to convergence and time-to-solution. We illustrate our conclusions with two common examples drawn from the cosmic microwave background (CMB) data analysis: Wiener filtering and map-making. In addition, and contrary to the standard lore in the CMB field, we show that the performance of the preconditioned conjugate gradient solver can depend significantly on the starting vector. In conclusion, this observation seems of particular importance in the cases of map-making of high signal-to-noise ratio sky maps and therefore should be of relevance for the next generation of CMB experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

Parallel 3D Multi-Stage Simulation of a Turbofan Engine

A 3D multistage simulation of each component of a modern GE Turbofan engine has been made. An axisymmetric view of this engine is presented in the document. This includes a fan, booster rig, high pressure compressor rig, high pressure turbine rig and a low pressure turbine rig. In the near future, all components will be run in a single calculation for a solution of 49 blade rows. The simulation exploits the use of parallel computations by using two levels of parallelism. Each blade row is run in parallel and each blade row grid is decomposed into several domains and run in parallel. 20 processors are used for the 4 blade row analysis. The average passage approach developed by John Adamczyk at NASA Lewis Research Center has been further developed and parallelized. This is APNASA Version A. It is a Navier-Stokes solver using a 4-stage explicit Runge-Kutta time marching scheme with variable time steps and residual smoothing for convergence acceleration. It has an implicit K-E turbulence model which uses an ADI solver to factor the matrix. Between 50 and 100 explicit time steps are solved before a blade row body force is calculated and exchanged with the other blade rows. This outer iteration has been coined a "flip." Efforts have been made to make the solver linearly scaleable with the number of blade rows. Enough flips are run (between 50 and 200) so the solution in the entire machine is not changing. The K-E equations are generally solved every other explicit time step. One of the key requirements in the development of the parallel code was to make the parallel solution exactly (bit for bit) match the serial solution. This has helped isolate many small parallel bugs and guarantee the parallelization was done correctly. The domain decomposition is done only in the axial direction since the number of points axially is much larger than the other two directions. This code uses MPI for message passing. The parallel speed up of the solver portion (no 1/0 or body force calculation) for a grid which has 227 points axially.

Turner, Mark G.↗

MICADO: Parallel implementation of a 2D-1D iterative algorithm for the 3D neutron transport problem in prismatic geometries

The large increase in computing power over the past few years now makes it possible to consider developing 3D full-core heterogeneous deterministic neutron transport solvers for reference calculations. Among all approaches presented in the literature, the method first introduced in [1] seems very promising. It consists in iterating over resolutions of 2D and ID MOC problems by taking advantage of prismatic geometries without introducing approximations of a low order operator such as diffusion. However, before developing a solver with all industrial options at EDF, several points needed to be clarified. In this work, we first prove the convergence of this iterative process, under some assumptions. We then present our high-performance, parallel implementation of this algorithm in the MICADO solver. Benchmarking the solver against the Takeda case shows that the 2D-1D coupling algorithm does not seem to affect the spatial convergence order of the MOC solver. As for performance issues, our study shows that even though the data distribution is suited to the 2D solver part, the efficiency of the ID part is sufficient to ensure a good parallel efficiency of the global algorithm. After this study, the main remaining difficulty implementation-wise is about the memory requirement of a vector used for initialization. An efficient acceleration operator will also need to be developed. (authors)

97 MATHEMATICS AND COMPUTING↗

DS-TIDE: Harnessing Dynamical Systems for Efficient Time-Independent Differential Equation Solving

Time-Independent Differential Equations (TIDEs) are central to modeling equilibrium behavior across a wide range of scientific and engineering domains, from electrostatics to porous media flow. Conventional numerical solvers offer reliable solutions but incur significant computational costs due to fine-grained discretization and iterative procedures. Machine learning-based approaches address this by replacing iterative solving processes with one-time inference; however, their sophisticated models require extensive training resources that often exceed those of traditional solvers. Consequently, designing a TIDE solver that achieves high accuracy, broad applicability, and exceptional computational efficiency remains a fundamental challenge. In this paper, we propose DS-TIDE, a novel hardware solver that is inspired by, and subsequently leverages, the intrinsic connection between Dynamical Systems (DS) and Differential Equations (DEs) to efficiently and accurately solve TIDEs. DS-TIDE employs a CMOS-compatible DS-based processor, whose physical states evolve under carefully designed DE-driven dynamics and naturally converge to equilibrium -- the solution of the target TIDE -- within ~1µs on a ~1-watt DS-TIDE processor. To enhance expressivity, DS-TIDE incorporates Heterogeneous Dynamics with Temporal Layering (HDTL), which solves TIDEs through a three-stage DS evolution -- conditioning, solving, and decoding -- each governed by specialized dynamics. The entire evolution process is analogous to an infinitely deep neural network temporally unrolled, offering the system the capability of representing complex equations. Furthermore, DS-TIDE is equipped with an on-device DS-DE Auto-Alignment mechanism that dynamically adapts intrinsic hardware dynamics within milliseconds, effectively aligning the system’s dynamics to diverse target DEs. Experimental results across TIDEs from a wide range of scientific and engineering domains demonstrate that DS-TIDE achieves ~10^3× speedup, ~10^5× energy savings, and competitive or superior accuracy compared to state-of-the-art numerical and ML-based solvers.

Liu, Chuan↗

Combining Sparse Approximate Factorizations with Mixed-precision Iterative Refinement

The standard LU factorization-based solution process for linear systems can be enhanced in speed or accuracy by employing mixed-precision iterative refinement. Most recent work has focused on dense systems. We investigate the potential of mixed-precision iterative refinement to enhance methods for sparse systems based on approximate sparse factorizations. In doing so, we first develop a new error analysis for LU- and GMRES-based iterative refinement under a general model of LU factorization that accounts for the approximation methods typically used by modern sparse solvers, such as low-rank approximations or relaxed pivoting strategies. We then provide a detailed performance analysis of both the execution time and memory consumption of different algorithms, based on a selected set of iterative refinement variants and approximate sparse factorizations. Our performance study uses the multifrontal solver MUMPS, which can exploit block low-rank factorization and static pivoting. We evaluate the performance of the algorithms on large, sparse problems coming from a variety of real-life and industrial applications showing that mixed-precision iterative refinement combined with approximate sparse factorization can lead to considerable reductions of both the time and memory consumption.

97 MATHEMATICS AND COMPUTING↗

A scalable multidimensional fully implicit solver for Hall magnetohydrodynamics

We propose an optimally performant fully implicit algorithm for the Hall magnetohydrodynamics (HMHD) equations based on multigrid-preconditioned Jacobian-free Newton-Krylov methods. HMHD is a challenging system to solve numerically because it supports stiff fast dispersive waves. The preconditioner is formulated using an operator-split approximate block factorization (Schur complement), informed by physics insight. We use a vector-potential formulation (instead of a magnetic field one) to allow a clean segregation of the problematic $\nabla$ x $\nabla$ x operator in the electron Ohm's law subsystem. This segregation allows the formulation of an effective damped block-Jacobi smoother for multigrid. We demonstrate by analysis that our proposed block-Jacobi iteration is convergent and has the smoothing property. The resulting HMHD solver is verified linearly with wave propagation examples, and nonlinearly with the GEM challenge reconnection problem by comparison against another HMHD code. We demonstrate the excellent algorithmic and parallel performance of the algorithm up to 16384 MPI tasks in two dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗