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At least 289 records · Page 16

A Fortran–Python interface for integrating machine learning parameterization into earth system models

Abstract. Parameterizations in earth system models (ESMs) are subject to biases and uncertainties arising from subjective empirical assumptions and incomplete understanding of the underlying physical processes. Recently, the growing representational capability of machine learning (ML) in solving complex problems has spawned immense interests in climate science applications. Specifically, ML-based parameterizations have been developed to represent convection, radiation, and microphysics processes in ESMs by learning from observations or high-resolution simulations, which have the potential to improve the accuracies and alleviate the uncertainties. Previous works have developed some surrogate models for these processes using ML. These surrogate models need to be coupled with the dynamical core of ESMs to investigate the effectiveness and their performance in a coupled system. In this study, we present a novel Fortran–Python interface designed to seamlessly integrate ML parameterizations into ESMs. This interface showcases high versatility by supporting popular ML frameworks like PyTorch, TensorFlow, and scikit-learn. We demonstrate the interface's modularity and reusability through two cases: an ML trigger function for convection parameterization and an ML wildfire model. We conduct a comprehensive evaluation of memory usage and computational overhead resulting from the integration of Python codes into the Fortran ESMs. By leveraging this flexible interface, ML parameterizations can be effectively developed, tested, and integrated into ESMs.

54 ENVIRONMENTAL SCIENCES↗

ExaSGD: 2022 Kernel Thrust Activities

The Kernel Thrust milestone ADSE22-407 covers the development of device-capable optimization algorithms and solvers technologies required by the ExaSGD project’s software stack in order to solve security-constrained alternating current optimal power flow (SC-ACOPF) problems on emerging exascale architectures. To this extent, in FY22 the main objective of the Kernel Thrust was (i) provide sparse optimization solver that runs efficiently on hardware accelerator devices (i.e., NVIDIA and AMD GPUs) to perform intra-node computations, (ii) strengthen the reliability and increase the performance of the mixed-dense sparse (MDS) solver of HiOp for deployment on the FY22 target architectures, Summit and Crusher, and (iii) increase performance by improving the mathematical algorithm and refining the parallel MPI-based implementation of the coarse-grain parallel solver HiOp-PriDec for capabilities deployment on the FY22 target architectures, Summit and Crusher. This document presents the developments and contributions done by the Kernels Thrust Team in FY22 toward completion of the above-mentioned objectives. These contributions progressed along four main development (sub)thrusts: (1) Design and implementation of a sparse optimization solver for use on hardware accelerators; (2) Improvement of the mathematical algorithm and of the parallel implementation of HiOp-PriDec to ensure readiness and efficient coarse-grain parallelism for FY23 target exascale machine; and (3) Support Software and Application Development Thrusts of the exaSGD project in their deployment of the project’s software stack on AMD- and NVIDIA-based architectures. The development of the sparse optimization solver (thrust 1 above) was new in FY22 and resulted in a new sparse solver in HiOp (available as of version 0.6). The second development thrust was a continuation of the efforts from FY21 and improved the mathematical algorithm and the communication strategy of the HiOp-PriDec solver. The last developement thrust is a large collaborative effort. Namely, the project’s teams from multiple labs (LLNL, PNNL, ORNL, and NREL) performed large-scale demonstration of the ExaSGD software stack, namely the optimization solvers of HiOp interfaced with the modeling front-end ExaGO and the stochastic sampler PowerScenarios. These demonstration efforts solved large-scale instances of the SC-ACOPF challenge problem of medium network sizes (10, 000-bus system) and large number of contingencies on Summit (NVIDIA accelerators) and Crusher (AMD accelerators) systems at ORNL.

97 MATHEMATICS AND COMPUTING↗

Sharp front tracking with geometric interface reconstruction

Here, this paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and fluid mesh. In contrast, the proposed method employs exclusively sharp, localized interpolation and spreading kernels, restricting the coupling to the interfacial fluid cells–those containing the interface/front. This localized coupling is achieved by integrating a divergence-preserving velocity interpolation method with a piecewise parabolic interface calculation (PPIC) and a polyhedron intersection algorithm to compute the indicator function and local interface curvature. Surface tension is computed using the Continuum Surface Force (CSF) method, maintaining consistency with the sharp representation. Additionally, we propose an efficient local roughness smoothing implementation to account for surface mesh undulations, which is easily applicable to any triangulated surface mesh. Building on our previous work, the primary innovation of this study lies in the localization of the coupling for both the indicator function and surface tension calculations. By reducing the interface thickness on the fluid mesh to a single cell, as opposed to the 4–5 cell spans typical in classical methods, the proposed sharp front-tracking method achieves a highly localized and accurate representation of the interface. This sharper representation mitigates parasitic currents and improves force balancing, making it particularly suitable for scenarios where the interface plays a critical role, such as microfluidics, fluid-fluid interactions, and fluid-structure interactions. The proposed method is comprehensively validated and tested on canonical interfacial flow problems, including stationary and translating Laplace equilibria, oscillating droplets, and rising bubbles. The presented results demonstrate that the sharp front-tracking method significantly outperforms the classical approach in terms of accuracy, stability, and computational efficiency. Notably, parasitic currents are reduced by approximately two orders of magnitude and stable results are obtained for parameter ranges where classical front tracking fails to converge.

42 ENGINEERING↗

GDSA framework, a computational framework for complex modeling problems in radioactive waste management

This paper details a computational framework to produce automated, graphical workflows, and how this framework can be deployed to support complex modeling problems like those in nuclear engineering. Key benefits of the framework include: automating previously manual workflows; intuitive construction and communication of workflows through a graphical interface; and automated file transfer and handling for workflows deployed across heterogeneous computing resources. This paper demonstrates the framework's application to probabilistic post-closure performance assessment of systems for deep geologic disposal of nuclear waste. However, the framework is a general capability that can help users running a variety of computational studies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

The Future of Computing: Integrating Scientific Computation on Neuromorphic Systems

Neuromorphic computing is known for its integration of algorithms and hardware elements that are inspired by the brain. Conventionally, this nontraditional method of computing is used for many neural or learning inspired applications. Unfortunately, this has resulted in the field of neuromorphic computing being relatively narrow in scope. In this paper we discuss two research areas actively trying to widen the impact of neuromorphic systems. The first is Fugu, a high-level programming interface designed to bridge the gap between general computer scientists and those who specialize in neuromorphic areas. The second aims to map classical scientific computing problems onto these frameworks through the example of random walks. This elucidates a class of scientific applications that are conducive to neuromorphic algorithms.

97 MATHEMATICS AND COMPUTING↗

Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators

Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improved Cross Section Generation Capability of Griffin in FY22

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of deterministic steady-state transport solvers for fixed source, k-eigenvalue, adjoint, and subcritical multiplication as well as transient solvers for spatial dynamics with the improved quasi-static method. Griffin uses cross section data in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. In recent years, the MC 2 -3 modules have been added to Griffin for fast reactor cross section generation, and the self-shielding application programming interface (SSAPI) was implemented in the ISOXML module for thermal reactor cross section generation. The on-the-fly slowing down method and double-heterogeneity treatment have been implemented to SSAPI and verified against particulate fuel-bearing graphite-moderated thermal reactor problems with high accuracy. This year, work has been focused on improving the cross section generation capability of ISOXML and streamlining the cross section generation procedures. In addition, the form function data were added to ISOXML in order to support the pin power reconstruction capability that was newly implemented in Griffin in this fiscal year. To facilitate the cross section generation using MC 2 -3 and SSAPI in Griffin, the cross section generation workflows have been set up for both fast and thermal spectrum reactors. The MOOSE action system tool was devised for fast spectrum problems, and the MOOSE stochastic tool was adopted to the branch calculation procedure for thermal spectrum problems. Meanwhile, to ensure the accuracy of group-constants, the thermal up-scattering kernel calculator accounting for resonance scattering was implemented in ISOXML, demonstrating the accurate computation of a Doppler-broadened scattering kernel of any Legendre order within a reasonable timescale. Other aspects of ISOXML, such as deletion solver and data, documentation, ISOXML file management, and the interface for Mixture, were improved as well.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Adaptive downstream tensorial eddy viscosity for hybrid large‐eddy simulations‐Reynolds‐averaged‐Navier–Stokes simulations

An adaptive method is developed to improve the accuracy of eddy‐viscosity Reynolds‐averaged‐Navier–Stokes (RANS) model in hybrid large‐eddy simulations (LES)‐RANS simulations by using available upstream LES results. The method first gets the tensorial eddy viscosity from the upstream LES solution at the LES‐RANS interface and then uses that information to improve the downstream RANS model by invoking the weak‐equilibrium assumption. The proposed method was evaluated via two test problems—flow in a channel and over a periodic hill. Results obtained show the proposed approach to increase the accuracy and stability of hybrid LES‐RANS simulations. Since the modification of the downstream RANS model is based on the tensorial eddy viscosity from the upstream LES solution, the method is adaptive to the problem being studied.

Zhang, Wanjia↗

Mitigating municipal solid waste fouling in biofuel conversion via screw surface modifications

Here, municipal solid waste (MSW)'s 40–60 % carbon content makes it a feedstock for biofuel production via pyrolysis. One challenge in the conversion process is MSW fouling due to thermal decomposition. The accumulated deposit on the injection screw often leads to plugging and constriction. This study examined the morphology and composition of the MSW fouling deposit and conducted a thermal simulation to understand the temperature gradience of the injection screw. Surface modifications including smoothening and anti-adhesion coating were proposed for the injection screw to address the deposit problem. For evaluating the candidate mitigations, a bench-scale fouling test was developed with the gas environment, temperature, and sliding speed relevant to the contact interface between the MSW particles and the screw. Results suggested that a smoother screw surface could reduce the grip and a non-metallic coating with a lower surface energy could decrease adhesion, consequently leading to less fouling. Specifically, reducing the roughness from 2 to 0.6 and then to 0.2 μm proportionally decreased the amount of deposit, and the diamond-like-carbon, CrN, and NiCr–CrC composite coatings effectively hindered the fouling process. This study provides fundamental insights into the MSW fouling and proof-of-concept of potential mitigations through the screw surface modification.

09 BIOMASS FUELS↗

Progress Report on Model Development for the Transport of Aerosol through Microchannels

This report summarizes the current progress in the development of a phenomenological model of aerosol transport, deposition, and plugging through microchannels. The purpose is to introduce a generic, reliable numerical model for the prediction of aerosol transport, deposition, and plugging in leak paths while accounting for potential plugging formation, to a user community involving researchers, regulators, and industry. In that regard, a Graphical User Interface (GUI) was generated by integrating the individual MATLAB scripts that make up the model and adding additional features to aid the general understanding of the problem to a user. This report focuses on the model development and features included. Further, predictions from the GUI are compared with experimental data for validation. The strength of the GUI is the ability of a user to plug in basic parameters such as the initial pressure conditions and canister model specifications in order to obtain a first principal approximation of vital information such as the blowdown pressure differential, aerosol penetration, and deposition as a function of time. The user can obtain this without the know-how of the underlying MATLAB scripts and thus enables the model to be readily applied by regulators, industry, and shareholders to reduce the uncertainty in the off-site radiological consequences. The report also lists future tasks under this work scope. This includes ongoing efforts to include additional crack geometries (divergent and divergent-convergent slots) to the model; GUI development and improvement based on feedback from users, and integration of aerosol source term data from Sibling Pin tests into the model as we approach realistic canister stress corrosion cracking–induced aerosol release scenarios.

54 ENVIRONMENTAL SCIENCES↗

Joint state-parameter estimation for the reduced fracture model via the united filter

Here, in this paper, we introduce an effective United Filter method for jointly estimating the solution state and physical parameters in flow and transport problems within fractured porous media. Fluid flow and transport in fractured porous media are critical in subsurface hydrology, geophysics, and reservoir geomechanics. Reduced fracture models, which represent fractures as lower-dimensional interfaces, enable efficient multi-scale simulations. However, reduced fracture models also face accuracy challenges due to modeling errors and uncertainties in physical parameters such as permeability and fracture geometry. To address these challenges, we propose a United Filter method, which integrates the Ensemble Score Filter (EnSF) for state estimation with the Direct Filter for parameter estimation. EnSF, based on a score-based diffusion model framework, produces ensemble representations of the state distribution without deep learning. Meanwhile, the Direct Filter, a recursive Bayesian inference method, estimates parameters directly from state observations. The United Filter combines these methods iteratively: EnSF estimates are used to refine parameter values, which are then fed back to improve state estimation. Numerical experiments demonstrate that the United Filter method surpasses the state-of-the-art Augmented Ensemble Kalman Filter, delivering more accurate state and parameter estimation for reduced fracture models. This framework also provides a robust and efficient solution for PDE-constrained inverse problems with uncertainties and sparse observations.

Bayesian inference↗

Panoramic Mapping of Phonon Transport from Ultrafast Electron Diffraction and Scientific Machine Learning

Abstract One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate frequency‐resolved phonon transport. Although recent advances in computation lead to frequency‐resolved information, it is hindered by unknown defects in bulk regions and at interfaces. Here, a framework that can uncover microscopic phonon transport information in heterostructures is presented, integrating state‐of‐the‐art ultrafast electron diffraction (UED) with advanced scientific machine learning (SciML). Taking advantage of the dual temporal and reciprocal‐space resolution in UED, and the ability of SciML to solve inverse problems involving coupled Boltzmann transport equations, the frequency‐dependent interfacial transmittance and frequency‐dependent relaxation times of the heterostructure from the diffraction patterns are reliably recovered. The framework is applied to experimental Au/Si UED data, and a transport pattern beyond the diffuse mismatch model is revealed, which further enables a direct reconstruction of real‐space, real‐time, frequency‐resolved phonon dynamics across the interface. The work provides a new pathway to probe interfacial phonon transport mechanisms with unprecedented details.

36 MATERIALS SCIENCE↗

MACCS User Guide (V.5.0)

MACCS is used by the Nuclear Regulatory Commission (NRC) and various national and international organizations for probabilistic consequence analysis of nuclear power accidents. This user guide is intended to assist analysts in understanding the MACCS/MACCS-UI User Interface (UI) model and to provide information regarding the code. This user guide version describes MACCS Version 5.0, model history, explains how to set up and execute a problem, and informs the user of the definition of various input parameters and any constraints placed on those parameters. This report is part of a series of reports documenting MACCS. Other reports include the MACCS Theory Manual, MACCS Verification Report, Technical Bases for Consequence Analyses Using MACCS, as well as documentation for preprocessor codes including SecPop, MelMACCS, and COMIDA2.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

MACCS User Guide - Version 5.2

MACCS is used by the Nuclear Regulatory Commission (NRC) and various national and international organizations for probabilistic consequence analysis of nuclear power accidents. This user guide is intended to assist analysts in understanding the MACCS/MACCS-UI User Interface (UI) model and to provide information regarding the code. This user guide version describes MACCS Version 5.2, model history, explains how to set up and execute a problem, and informs the user of the definition of various input parameters and any constraints placed on those parameters. This report is part of a series of reports documenting MACCS. Other reports include the MACCS Theory Manual, MACCS Verification Report, Technical Bases for Consequence Analyses Using MACCS, as well as documentation for preprocessor codes including SecPop, MelMACCS, and COMIDA2.

54 ENVIRONMENTAL SCIENCES↗

Towards constrained grid-forming control

Grid-forming converters are commonly envisioned to replace conventional synchronous generators as the cornerstone of future power systems. However, compared to synchronous generators, power converters and their power sources (e.g., renewable generation, energy storage) are subject to significant physical constraints (e.g., current limits, modulation limits). Grid-forming controls are commonly designed neglecting these constraints and subsequently augmented with limiters for a subset of constraints. In this work, we propose a systematic approach to constrained grid-forming control of two-level voltage source converters interfacing photovoltaics. We first formulate grid-forming control objectives and constraints of voltage source converters and photovoltaics in a one-step optimal grid-forming control problem. Next, we leverage primal-dual dynamics to obtain a dynamic feedback controller that approximates the solution of the one-step optimal grid-forming control problem. Finally, electromagnetic transient simulations are used to illustrate the results.

Gross, Dominic↗

Meshfree methods on manifolds for hydrodynamic flows on curved surfaces: A Generalized Moving Least-Squares (GMLS) approach

We utilize generalized moving least squares (GMLS) to develop meshfree techniques for discretizing hydrodynamic flow problems on manifolds. We use exterior calculus to formulate incompressible hydrodynamic equations in the Stokesian regime and handle the divergence-free constraints via a generalized vector potential. This provides less coordinate-centric descriptions and enables the development of efficient numerical methods and splitting schemes for the fourth-order governing equations in terms of a system of second-order elliptic operators. Using a Hodge decomposition, we develop methods for manifolds having spherical topology. We show the methods exhibit high-order convergence rates for solving hydrodynamic flows on curved surfaces. The methods also provide general high-order approximations for the metric, curvature, and other geometric quantities of the manifold and associated exterior calculus operators. The approaches also can be utilized to develop high-order solvers for other scalar-valued and vector-valued problems on manifolds.

97 MATHEMATICS AND COMPUTING↗

Computational design of metamaterials with self contact

Inverse homogenization in combination with contact modeling, topology optimization and shape optimization is used to design metamaterials with optimized macroscopic response. The homogenization assumes length scale separation which allows the non-linear macroscopic behavior to be obtained by analyzing a single unit cell in a lattice structure. Self contact in the unit cell, which is modeled using a third medium contact method, is leveraged to obtain a complex homogenized response. The inverse homogenization problem is initially formulated as a topology optimization problem, where the macroscopic stress–strain behavior is tuned to our liking. However, it is well known that boundary phenomena are difficult to model in topology optimization and that interface modeling is crucial to accurately analyze contact. For that reason, the boundary representation of the topology optimized design is extracted and used as initial design in a subsequent shape optimization. The behaviors of our designs are verified by performing rigorous post-processing analyzes using conforming meshes and conventional contact formulations.

42 ENGINEERING↗

A constrained-transport embedded boundary method for compressible resistive magnetohydrodynamics

Motivated by the increased interest in pulsed-power magneto-inertial fusion devices in recent years, we present a method for implementing an arbitrarily shaped embedded boundary on a Cartesian mesh while solving the equations of compressible resistive magnetohydrodynamics. The method is built around a finite volume formulation of the equations in which a Riemann solver is used to compute fluxes on the faces between grid cells, and a face-centered constrained transport formulation of the induction equation. The small time step problem associated with the cut cells is avoided by always computing fluxes on the faces and edges of the Cartesian mesh. We extend the method to model a moving interface between two materials with different properties using a ghost-fluid approach, and show some preliminary results including shock-wave-driven and magnetically-driven dynamical compressions of magnetohydrostatic equilibria. In conclusion, we present a thorough verification of the method and show that it converges at second order in the absence of discontinuities, and at first order with a discontinuity in material properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗