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At least 1,081 records · Page 60

nPINNs: nonlocal Physics-Informed Neural Networks for a parametrized nonlocal universal Laplacian operator. Algorithms and Applications

Physics-informed neural networks (PINNs) are effective in solving inverse problems based on differential and integro-differential equations with sparse, noisy, unstructured, and multifidelity data. PINNs incorporate all available information, including governing equations (reflecting physical laws), initial-boundary conditions, and observations of quantities of interest, into a loss function to be minimized, thus recasting the original problem into an optimization problem. In this paper, we extend PINNs to parameter and function inference for integral equations such as nonlocal Poisson and nonlocal turbulence models, and we refer to them as nonlocal PINNs (nPINNs). The contribution of the paper is three-fold. First, we propose a unified nonlocal Laplace operator, which converges to the classical Laplacian as one of the operator parameters, the nonlocal interaction radius δ goes to zero, and to the fractional Laplacian as δ goes to infinity. This universal operator forms a super-set of classical Laplacian and fractional Laplacian operators and, thus, has the potential to fit a broad spectrum of data sets. We provide theoretical convergence rates with respect to δ and verify them via numerical experiments. Second, we use nPINNs to estimate the two parameters, δ and α, characterizing the kernel of the unified operator. The strong non-convexity of the loss function yielding multiple (good) local minima reveals the occurrence of the operator mimicking phenomenon, that is, different pairs of estimated parameters could produce multiple solutions of comparable accuracy. Third, we propose another nonlocal operator with spatially variable order α(γ), which is more suitable for modeling turbulent Couette flow. Our results show that nPINNs can jointly infer this function as well as δ. More importantly, these parameters exhibit a universal behavior with respect to the Reynolds number, a finding that contributes to our understanding of nonlocal interactions in wall-bounded turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SIERRA Low Mach Module: Fuego User Manual - Version 4.56

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

SIERRA Low Mach Module: Fuego Verification Manual - Version 4.54

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

SIERRA Low Mach Module: Fuego Theory Manual - Version 4.56

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

Processing MCNP Elemental Edit Outputs

The Los Alamos National Laboratory's (LANL) Monte Carlo N-Particle® (MCNP®) transport code version 6 has the capability for tracking particles on unstructured mesh (UM) geometry models. The MCNP UM feature was originally designed for the UM models created by the Abaqus/CAE software product. The MCNP version 6.2.0 and later recognizes the UM models read from Abaqus INP files or MCNPUM files converted from Abaqus INP files. Other finite element analysis software packages may generate UM models and then convert these models into Abaqus INP formats.

97 MATHEMATICS AND COMPUTING↗

UNR ETI Computational Investigation (Year 2)

The LANL ASC Arbitrary Lagrange/Eulerian (ALE) code, FLAG, is being used to model experiments conducted under this grant in order to understand the physics limiting high-current conduction and thermal plasma production. This includes the effects of nonlinear magnetic diffusion (NLMD), the magnetic Rayleigh-Taylor (MRT) instability, and the electro-thermal instability (ETI). FLAG is a multi-dimensional, unstructured-grid, multi-material, multi-temperature, shockphysics code with a single-fluid, resistive magnetohydrodynamics (MHD) package. Equations-ofstate (EOS), conductivity, material-strength, and melt can be treated with a variety of analytic or tabular models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Topological Analysis of The SPOKE Graph

The SPOKE graph [2, 6] is a sparse decorated semantic graph representing a collection of knowledge collected in many scientific databases from the fields of healthcare, biochemistry, chemistry, biology, et cetera. This knowledge graph is stored as a relational dataset decorated with metadata on each constituent vertex and edge. Formally, the graph is G(V, E, D), where V is a set of n vertices V := {1, ..., n} and edges of the form (i, j) ϵ E for i, j ϵ V, and table D that for any item in V υ E stores unstructured data such as vertex/edge type, nature of a relationship, et cetera. D(i) = {data involving vertex i ϵ V}, and D(i, j) = {data involving edge (i, j) ϵ E}. Here, we treat the graph as undirected in the sense that a direct relationship for (i, j) causes a (possibly opposite) reverse direct relationship for (j, i). The SPOKE graph G(V, E, D) is formed by processing a collection of relational datasets from medicine, chemistry, and biology, connecting many entities. Here, we analyze an instance from 2019, Spoke-20190707, where a graph file contains 6.16M edges and associated metadata and a vertex file contains 2.15M vertices and the associated metadata. There are 12 different types of vertex entities; all edge types used are implicit (see §2). There is other metadata in D on edges and vertices, but we just use the topology and the vertex labels in this report. SPOKE is growing as more knowledge is gained and more datasets are added. SPOKE is likely to grow 10x during the next phase of this project, and we therefore would like to consider topoligical analysis techniques that are scalable to several orders of magnitude larger than the current dataset (say >1B edges).

59 BASIC BIOLOGICAL SCIENCES↗

Improving tide-estuary representation in MPAS-Ocean (Final Report)

The overarching goal of this research is to produce a skill-assessed tide-estuary representation, including BGC (biogeochemistry) components of the ecosystem, into the MPAS-O global climate modeling system. Specifically, in the original proposal we proposed one-way nesting, into global MPAS-O, of a high-resolution model for TES (tidal and estuary systems) including the coupling of the BGC components. We have completed the proposed tasks during the past 4 years. Specifically, after extensive consultation with the MPAS-O group during the first year, we have decided to go beyond the original proposal and to two-way nest SCHISM into MPAS-O. As a result, SCHISM-CoSiNE (with CoSiNE being the BGC model) is now fully integrated into MPAS-O as a subroutine (more precisely, an analysis member) and can be invoked as MPAS-O is running with two-way exchange of information between the TES and global models (with proper spatial interpolation done on the fly). As originally proposed, we have also developed the new finite-volume (FV) model MPAS-OI (aka ELCIRC-sub) for TES. We have conducted several tests using the coupled MPAS-SCHISM- CoSiNE model and also MPAS-OI for Columbia River, San Francisco Bay and Chesapeake Bay. Four journal publications have been produced so far as the result of the project and 1 is under review (cf. Publication section). With these achievements, we will be ready to conduct fully coupled simulations of TES and global ocean anywhere, as soon as some missing capabilities in MPAS-O (e.g. tides, improved ability to handle the boundary conditions, and streamlining of the global BGC model) are worked out. The significance of the outcome of this project cannot be overstated. It marks the first time, as far as we know, that a global climate model is tightly coupled to a bona fide nearshore and terrestrial model (SCHISM system); in fact SCHISM is the first bona fide compound flooding model that seamlessly covers the coastal ocean, estuaries, rivers and watersheds (Ye et al. 2020; Zhang et al. 2020). The coupled model will reduce the errors and uncertainties of the MPAS-O global climate model system. It also complements and extends on-going E3SM project, as the latter seeks in the long-term to include components required to simulate impacts of sea-level change and storm surge on coastal regions, including wave models and focusing resolution in coastal and storm-track regions, as an important component of the Cryosphere-ocean system. Note that a spectral wave model (the unstructured-grid version of Wave Watch III, aka Wind Wave Model) is already incorporated inside the SCHISM system and is therefore directly accessible in the coupled system.

58 GEOSCIENCES↗

Demonstration and performance testing of extreme-resolution simulations with static meshes on Summit (CPU & GPU) for a parked-turbine configuration and an actuator-line (mid-fidelity model) wind farm configuration (ECP-Q4 FY2020 Milestone Report)

The goal of the ExaWind project is to enable predictive simulations of wind farms comprised of many megawatt-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources. The primary physics codes in the ExaWind simulation environment are Nalu-Wind, an unstructured-grid solver for the acoustically incompressible Navier-Stokes equations, AMR-Wind, a block-structured-grid solver with adaptive mesh refinement capabilities, and OpenFAST, a wind-turbine structural dynamics solver. The Nalu-Wind model consists of the mass-continuity Poisson-type equation for pressure and Helmholtz-type equations for transport of momentum and other scalars. For such modeling approaches, simulation times are dominated by linear-system setup and solution for the continuity and momentum systems. For the ExaWind challenge problem, the moving meshes greatly affect overall solver costs as reinitialization of matrices and recomputation of preconditioners is required at every time step. The choice of overset-mesh methodology to model the moving and non-moving parts of the computational domain introduces constraint equations in the elliptic pressure-Poisson solver. The presence of constraints greatly affects the performance of algebraic multigrid preconditioners.

17 WIND ENERGY↗

SIERRA Low Mach Module: Fuego Verification Manual - Version 4.58

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

SIERRA Low Mach Module: Fuego Theory Manual - Version 4.58

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

SIERRA Low Mach Module: Fuego User Manual - Version 4.58

The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software. Using MPMD coupling, Scefire and Nalu handle the participating-media thermal radiation mechanics. This project is an integral part of the SIERRA multi-mechanics software development project. Fuego depends heavily upon the core architecture developments provided by SIERRA for massively parallel computing, solution adaptivity, and mechanics coupling on unstructured grids.

97 MATHEMATICS AND COMPUTING↗

Dissertation Proposal: Innovations in Pulsed Power and Plasma Science Theory Simulation and Experiment

Pulsed power and plasma physics are topics of great study at both Sandia National Laboratories (SNL or Sandia) and the University of New Mexico (UNM). The goal of this research is to further knowledge and understanding of these fields using the resources of both SNL and UNM in three ways. The first way is through the comprehension, application, and testing of theory. Reading and analytically deriving theoretical solutions of problems both real-world and simplified will allow for a fresh perspective and the furthering of the theory. One such theory is Ottinger's generalized theory for voltage measurement in magnetically insulated transmission lines (MITLs). By working through the math, a deeper understanding of the theory is gained from which one may add more physically accurate and/or more detailed physics into the theory. Additionally, understanding the theory lays a good foundation from which one can analyze, test, and compare results to the theory in the following two ways that will advance the fields of pulsed power and plasma physics. The second way is through the modeling and simulation of real-world and simplified problems that utilize and test the afore mentioned theories. Theory can be applied to a simulation domain by using the unstructured time-domain electromagnetic (UTDEM) codes EMPHASIS and EMPIRE as well as the physical modeling software CUBIT, all of which were developed at SNL. Problems such as the modeling and design of the extended MITL on HERMES III, the understanding of space-charge-limited emission from vacuum cathodes, and the interaction between a relativistic electron beam and an ideal gas can all be modeled, simulated, and analyzed with this set of codes. Here the advantage is three-fold. Firstly, theory that describes our understanding of these problems can be put to the test and advanced through iterative simulation and analysis. Secondly, the understanding of these problems will have a positive impact on national security through the advancement of the technological capability of the United States of America. Thirdly, and not unrelated to the prior advantage, is the validation and verification of EMPIRE and EMPHASIS. This segues into the third way, which is through experiment and the comparison of experiment to simulated and theoretical results. Performing experimental comparisons completes the scientific method and grounds all of the work in reality. Being able to physically test theory and simulation is necessary for any real conclusions to be drawn. Another advantage for carrying out experimental work is to advance the physical testing capabilities of SNL. Several systems will be developed and tested through the course of this work that positively impact technological advancement of Sandia National Labs. Lastly, all of the above work will converge to yield a well-rounded perspective that ties the three categories of research together.

42 ENGINEERING↗

A Virtual Element Method for the Full MHD system

In this manuscript we present a novel discretization for the incompressible MHD system. Our approach follows the framework of the Virtual Element Method and offers two main advantages. The method can be implemented in unstructured meshes making it highly versatile and capable of handling a wide array of problems involving interfaces, free-boundaries or adaptive refinements on the mesh. The second advantage involves the divergence of the magnetic field, our approach guarantees that it remains solenoidal. We include a theoretical proof of the condition on the magnetic field as well as energy estimates and a well-posedness study. The latter sheds light as to the stability properties of the method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Performance Evaluation of hypre Solvers

This report compares GPU and CPU performance of structured and unstructured hypre solvers on Lassen and Summit. We applied the solvers to various problems of different sizes varying the number of nodes and processes. We provide the individual results for setup phase and solve phase, since preconditioned solvers are often used in different settings. While for a single system solve the total time is determined by the sum of setup and solve time, this can change for different scenarios. For example, in time dependent problems the preconditioner might have to be setup only occasionally or possibly even only once. In that situation solve times will dominate. Thus, since often better GPU speedups can be attained in the solve phase, this will lead to generally better speedups.

97 MATHEMATICS AND COMPUTING↗

DRACO: An Overview [Slides]

DRACO (Diffusion ReACtiOn) is a diffusion and chemistry code designed to: 1) Operate on 3D with an unstructured grid defining an arbitrary geometry of interacting parts. 2) Generate its own meshes and use meshes created by other software. 3)Model the transport of any number of diffusing quantities: Concentrations, pressures, temperature, etc. 4) Allow diffusion coefficients to depend in an arbitrary way on concentration, temperature, position, time, etc. 5) Model general chemistry between concentrations with arbitrary reaction rates. 6) Allow arbitrary initial conditions, boundary conditions, and sources/sinks. 7) Allow all of the above to be specified by the user.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SCEPTRE 2.2 Quick Start Guide

This report provides a summary of notes for building and running the Sandia Computational Engine for Particle Transport for Radiation Effects (SCEPTRE) code. SCEPTRE is a general- purpose C++ code for solving the li near Boltzmann transport equation in serial or parallel using unstructured spatial finite elements, multigroup energy treatment, and a variety of angular treatments including discrete ordinates and spherical harmonics. Either the first-order form of the Boltzmann equation or one of the second-order forms may be solved. SCEPTRE requires a small number of open-source Third Part y Libraries (TPL) to be available, and example scripts for building these TPLs are provided. The TPLs needed by SCEPTRE are Trilinos, boost, and netcdf. SCEPTRE uses an autotools build system , and a sample configure script is provided. Running the SCEPTRE code requires that the user provide a spatial finite-elements mesh in Exodus format and a cross section library in a format that will be described. SCEPTRE uses an xml-based input, and several examples will be provided.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Validation of the High-Resolution Salish Sea Tidal Hydrodynamic Model

In this study, a tidal hydrodynamic model was developed and validated to simulate tidal currents in Puget Sound, Washington, to support tidal energy resource characterization using the unstructured-grid, Finite Volume Community Ocean Model (FVCOM). The Salish Sea tidal hydrodynamic model was driven by tides along two open boundaries at the entrance of the Strait of Juan de Fuca and north end of Georgia Strait, and river flows from 19 major rivers in the Salish Sea. To simulate the tidal current in Puget Sound, a high-resolution model grid is required to accurately represent the complex coastlines and bathymetry. The spatial resolution of the model grid varies from ~10 m near river boundaries and ~30 m in small tidal channels and estuaries to near 1000 m inside Georgia Strait and at the open boundaries. Model validation was carried out by comparing simulated and observed water levels at 12 tidal stations and currents at 135 Acoustic Doppler Current Profiler stations in the model domain. A set of model performance metrics, including root mean square error, scatter index, bias, and linear correlation coefficient, were used to quantify the model skills in simulating the tidal hydrodynamics in Puget Sound. Error statistics showed an overall good agreement between simulated and observed tidal elevations and currents, which demonstrated that the Puget Sound tidal model can be used to accurately characterize the tidal stream energy resource in Puget Sound.

16 TIDAL AND WAVE POWER↗