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DOE OSTI2025

Extending SEER for Extreme Heterogeneity

Heterogeneous and multi-device nodes are increasingly common in high-performance computing and data centers, yet existing programming models often lack simple, transparent, and portable support for these diverse architectures. The main contribution of this work is the development of novel SEER capabilities to address this challenge by providing a descriptive programming model that allows applications to seamlessly leverage heterogeneous nodes across various device types. SEER uses efficient memory management and can select the proper device[s] depending on the computational cost of the applications. This is completely transparent to the programmer, thereby providing a highly productive programming environment. Integrating extreme heterogeneity into the SEER library as shown with the use of NVIDIA and AMD GPUs simultaneously allows it to expand and exploit the performance possibilities. Our analysis based on the well-known Conjugate Gradient algorithm reports accelerations above 1.5 × on computationally demanding steps of such an algorithm by using both architectures simultaneously.

Teranishi, Keita [ORNL] (ORCID:0000000166472690)↗

NASA NTRS2003

Job Superscheduler Architecture and Performance in Computational Grid Environments

Computational grids hold great promise in utilizing geographically separated heterogeneous resources to solve large-scale complex scientific problems. However, a number of major technical hurdles, including distributed resource management and effective job scheduling, stand in the way of realizing these gains. In this paper, we propose a novel grid superscheduler architecture and three distributed job migration algorithms. We also model the critical interaction between the superscheduler and autonomous local schedulers. Extensive performance comparisons with ideal, central, and local schemes using real workloads from leading computational centers are conducted in a simulation environment. Additionally, synthetic workloads are used to perform a detailed sensitivity analysis of our superscheduler. Several key metrics demonstrate that substantial performance gains can be achieved via smart superscheduling in distributed computational grids.

Shan, Hongzhang↗

DOE OSTI2025

A review of thermo-hydro-mechanical modeling of coupled processes in fractured rock: From continuum to discontinuum perspective

Coupled thermo-hydro-mechanical (THM) processes in fractured rock are playing a crucial role in geoscience and geoengineering applications. Diverse and conceptually distinct approaches have emerged over the past decades in both continuum and discontinuum perspectives leading to significant progress in their comprehending and modeling. This review paper offers an integrated perspective on existing modeling methodologies providing guidance for model selection based on the initial and boundary conditions. By comparing various models, one can better assess the uncertainties in predictions, particularly those related to the conceptual models. The review explores how these methodologies have significantly enhanced the fundamental understanding of how fractures respond to fluid injection and production, and improved predictive capabilities pertaining to coupled processes within fractured systems. It emphasizes the importance of utilizing advanced computational technologies and thoroughly considering fundamental theories and principles established through past experimental evidence and practical experience. The selection and calibration of model parameters should be based on typical ranges and applied to the specific conditions of applications. The challenges arising from inherent heterogeneity and uncertainties, nonlinear THM coupled processes, scale dependence, and computational limitations in representing field scale fractures are discussed. Realizing potential advances on computational capacity calls for methodical conceptualization, mathematical modeling, selection of numerical solution strategies, implementation, and calibration to foster simulation outcomes that intricately reflect the nuanced complexities of geological phenomena. Future research efforts should focus on innovative approaches to tackle the hurdles and advance the state-of-the-art in this critical field of study.

Coupling scheme↗

DOE OSTI2024

Bridging molecular-scale interfacial science with continuum-scale models

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Adaptive Interface-PINNs (AdaI-PINNs) for transient diffusion: Applications to forward and inverse problems in heterogeneous media

We model transient diffusion in heterogeneous materials using a novel physics-informed neural networks framework (PINNs) termed Adaptive interface physics-informed neural networks or AdaI-PINNs (Roy et al. arXiv preprint arXiv:2406.04626, 2024). AdaI-PINNs utilize different activation functions with trainable slopes tailored to each material region within the computational domain, allowing for a fully automated and adaptive PINNs approach to model interface problems with strongly and weakly discontinuous solutions. To enhance its performance in highly heterogeneous transient diffusion systems, we prescribe a suite of robust practices, including appropriate non-dimensionalization of equations, a biased sampling method, Glorot initialization, and the hard enforcement of boundary and initial conditions. Here we evaluate the efficacy of the proposed method on several benchmark forward and inverse problems. Comparative studies on one-dimensional and two-dimensional benchmark problems reveal that the modified AdaI-PINNs outperform its unmodified counterpart, achieving root-mean-square errors that are at least two orders of magnitude better in forward problems. For inverse problems, the maximum errors in the approximated diffusion coefficients by modified AdaI-PINNs are four orders of magnitude better than those of the unmodified version. Additionally, modified AdaI-PINNs demonstrate improved stability in problems with large material mismatches.

42 ENGINEERING↗

NASA NTRSDate not supplied

Computation of Effective Mechanical Properties and Mechanical Erosion Modeling of TPS Materials

The goal of this presentation is to provide a general overview of the multi-scale modeling formulation to determine if there is additional surface recession in Thermal Protection Systems (TPS) materials as a result of mechanical erosion due to high shear conditions during atmospheric entry. This modeling process is performed at different scales by leveraging two computational frameworks developed at NASA: the Porous Microstructure Analysis (PuMA) software, and the Porous material Analysis Toolbox based on OpenFOAM (PATO). PuMA specializes in computing effective macro-scale material properties by performing material response simulations on 3D digital micro-scale representations of porous micro-structures. The modeling of TPS materials at the micro-scale is essential to understand how they behave as part of a heat shield assembly. The first part of the presentation will detail the implementation of PuMA’s cell-centered finite volume elasticity solver, which allows the computation of macro-scale effective mechanical properties of heterogeneous and anisotropic materials such as fibrous and woven TPS composites. These homogenized mechanical properties are used by PATO’s mechanical erosion model to predict the TPS material’s recession at a larger scale. This work will also provide some examples of multi-scale analysis from the fiber level up to the unit cell. The second part of the presentation will focus on the macro-scale approach to determine if erosion at the heat shield’s surface occurs due to mechanical and thermal loads experienced during atmospheric entry. To accomplish this, a solid mechanics module was integrated within PATO enabling it to model the potential mechanical erosion in three steps: first, after obtaining the effective mechanical properties with PuMA, the implemented stress analysis solver computes the stress and the displacement fields for the TPS material using the wall shear stress tensor, computed using a CFD solver, as boundary conditions; then, regions on the surface where the stress meets the failure criteria are identified; finally, the failed material is removed and the mesh is redistributed accordingly. The outcome is a model capable of predicting the total recession in the material due to surface chemistry and mechanical erosion.

Mechanical Properties↗

NASA NTRS2023

Unifying radiative transfer models in computer graphics and remote sensing, Part I: A Survey

The constellation of Earth-observing satellites continuously collects measurements of scattered radiance, which must be transformed into geophysical parameters in order to answer fundamental scientific questions about the Earth. Retrieval of these parameters requires highly flexible, accurate, and fast forward and inverse radiative transfer models. Existing forward models used by the remote sensing community are typically accurate and fast, but sacrifice flexibility by assuming the atmosphere or ocean is composed of plane-parallel layers. Monte Carlo forward models can handle more complex scenarios such as 3D spatial heterogeneity, but are relatively slower. We propose looking to the computer graphics community for inspiration to improve the statistical efficiency of Monte Carlo forward models and explore new approaches to inverse models for remote sensing. In Part 1 of this work, we examine the evolution of radiative transfer models in computer graphics and highlight recent advancements that have the potential to push forward models in remote sensing beyond their current periphery of realism.

Radiative transfer↗

NASA NTRS2023

Unifying Radiative Transfer Models in Computer Graphics and Remote Sensing, Part II: A Differentiable, Polarimetric Forward Model and Validation

The constellation of Earth-observing satellites continuously collects measurements of scattered radiance, which must be transformed into geophysical parameters in order to answer fundamental scientific questions about the Earth. Retrieval of these parameters requires highly flexible, accurate, and fast forward and inverse radiative transfer models. Existing forward models used by the remote sensing community are typically accurate and fast, but sacrifice flexibility by assuming the atmosphere or ocean is composed of plane-parallel layers. Monte Carlo forward models can handle more complex scenarios such as 3D spatial heterogeneity, but are relatively slower. We propose looking to the computer graphics community for inspiration to improve the statistical efficiency of Monte Carlo forward models and explore new approaches to inverse models for remote sensing. In Part 2 of this work, we demonstrate that Monte Carlo forward models in computer graphics are capable of sufficient accuracy for remote sensing by extending Mitsuba 3, a forward and inverse modeling framework recently developed in the computer graphics community, to simulate simple atmosphere-ocean systems and show that our framework is capable of achieving error on par with codes currently used by the remote sensing community on benchmark results.

Radiative transfer↗

NASA NTRS1991

A computer architecture for intelligent machines

The Theory of Intelligent Machines proposes a hierarchical organization for the functions of an autonomous robot based on the Principle of Increasing Precision With Decreasing Intelligence. An analytic formulation of this theory using information-theoretic measures of uncertainty for each level of the intelligent machine has been developed in recent years. A computer architecture that implements the lower two levels of the intelligent machine is presented. The architecture supports an event-driven programming paradigm that is independent of the underlying computer architecture and operating system. Details of Execution Level controllers for motion and vision systems are addressed, as well as the Petri net transducer software used to implement Coordination Level functions. Extensions to UNIX and VxWorks operating systems which enable the development of a heterogeneous, distributed application are described. A case study illustrates how this computer architecture integrates real-time and higher-level control of manipulator and vision systems.

Lefebvre, D. R.↗

DOE OSTI2025

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗

NASA NTRS1984

Nonlinear analysis for high-temperature multilayered fiber composite structures

A unique upward-integrated top-down-structured approach is presented for nonlinear analysis of high-temperature multilayered fiber composite structures. Based on this approach, a special purpose computer code was developed (nonlinear COBSTRAN) which is specifically tailored for the nonlinear analysis of tungsten-fiber-reinforced superalloy (TFRS) composite turbine blade/vane components of gas turbine engines. Special features of this computational capability include accounting of; micro- and macro-heterogeneity, nonlinear (stess-temperature-time dependent) and anisotropic material behavior, and fiber degradation. A demonstration problem is presented to mainfest the utility of the upward-integrated top-down-structured approach, in general, and to illustrate the present capability represented by the nonlinear COBSTRAN code. Preliminary results indicate that nonlinear COBSTRAN provides the means for relating the local nonlinear and anisotropic material behavior of the composite constituents to the global response of the turbine blade/vane structure.

Hopkins, D. A.↗

NASA NTRS1990

Equivalence of Green's function and the Fourier series representation of composites with periodic microstructure

A computer program which is being developed to analyze the heterogeneous stress and strain history variation at the 'damage critical' locations of a composite structure operating at elevated temperatures is described. The theoretical foundations behind this program are described. The relationship between Fourier series and Green's function approaches is elucidated.

Walker, Kevin P.↗

NASA NTRS1992

An investigation of networking techniques for the ASRM facility

This report is based on the early design concepts for a communications network for the Advanced Solid Rocket Motor (ASRM) facility being built at Yellow Creek near Iuka, MS. The investigators have participated in the early design concepts and in the evaluation of the initial concepts. The continuing system design effort and any modification of the plan will require a careful evaluation of the required bandwidth of the network, the capabilities of the protocol, and the requirements of the controllers and computers on the network. The overall network, which is heterogeneous in protocol and bandwidth, is being modeled, analyzed, simulated, and tested to obtain some degree of confidence in its performance capabilities and in its performance under nominal and heavy loads. The results of the proposed work should have an impact on the design and operation of the ASRM facility.

Moorhead, Robert J., II↗

NASA NTRS2002

A Two-Dimensional Linear Bicharacteristic Scheme for Electromagnetics

The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on one-dimensional electromagnetic wave propagation problems. This memorandum extends the Linear Bicharacteristic Scheme for computational electromagnetics to model lossy dielectric and magnetic materials and perfect electrical conductors in two dimensions. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media and for perfect electrical conductors. Both the Transverse Electric and Transverse Magnetic polarizations are considered. Computational requirements and a Fourier analysis are also discussed. Heterogeneous media are modeled through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for two-dimensional model problems on uniform grids, and the Finite Difference Time Domain (FDTD) algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the two-dimensional explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has less phase velocity error.

Beggs, John H.↗

DOE OSTI2024

Evaluating crown scorch predictions from a computational fluid dynamics wildland fire simulator

Abstract Background Crown scorch—the heating of live leaves, needles, and buds in the vegetative canopy to lethal temperatures without widespread combustion—is one of the most common fire effects shaping post-fire canopies. Despite the ability of computational fluid dynamic models to finely resolve fire activity and buoyant plume dynamics including heterogenous 3D distributions of forest canopy heating, these models have had only limited use in simulating fire effects and have not been used to evaluate crown scorch. Here, we demonstrate a method of evaluating crown scorch using a computational fluid dynamics model, FIRETEC, and validate this approach by simulating the experiments that were used to develop Van Wagner’s 1973 crown scorch model. Results The average scorch height prediction from FIRETEC compares well with the empirical model derived by Van Wagner, which is the most widely used empirical model for crown scorch. We further find that the 3D buoyant plume dynamics from a steady and homogeneous idealized heat source on the ground results in a spatially heterogenous crown scorch pattern reflecting complex heating dynamics that are best represented by percent scorch rather than height of scorch. Conclusions The ability of the computational fluid dynamics model to capture variation in crown scorch due to 3D buoyant plume dynamics provides direct links between forest structure, fire behavior, and fire effects that can be used by forest managers and researchers to better understand how fires result in crown damage under various environmental and management scenarios.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1996

Optimization of Residual Stresses in MMC's through Process Parameter Control and the use of Heterogeneous Compensating/Compliant Interfacial Layers. OPTCOMP2 User's Guide

A user's guide for the computer program OPTCOMP2 is presented in this report. This program provides a capability to optimize the fabrication or service-induced residual stresses in unidirectional metal matrix composites subjected to combined thermomechanical axisymmetric loading by altering the processing history, as well as through the microstructural design of interfacial fiber coatings. The user specifies the initial architecture of the composite and the load history, with the constituent materials being elastic, plastic, viscoplastic, or as defined by the 'user-defined' constitutive model, in addition to the objective function and constraints, through a user-friendly data input interface. The optimization procedure is based on an efficient solution methodology for the inelastic response of a fiber/interface layer(s)/matrix concentric cylinder model where the interface layers can be either homogeneous or heterogeneous. The response of heterogeneous layers is modeled using Aboudi's three-dimensional method of cells micromechanics model. The commercial optimization package DOT is used for the nonlinear optimization problem. The solution methodology for the arbitrarily layered cylinder is based on the local-global stiffness matrix formulation and Mendelson's iterative technique of successive elastic solutions developed for elastoplastic boundary-value problems. The optimization algorithm employed in DOT is based on the method of feasible directions.

Pindera, Marek-Jerzy↗

NASA NTRS1996

Development of an Intelligent Monitoring and Control System for a Heterogeneous Numerical Propulsion System Simulation

The NASA Numerical Propulsion System Simulation (NPSS) project is exploring the use of computer simulation to facilitate the design of new jet engines. Several key issues raised in this research are being examined in an NPSS-related research project: zooming, monitoring and control, and support for heterogeneity. The design of a simulation executive that addresses each of these issues is described. In this work, the strategy of zooming, which allows codes that model at different levels of fidelity to be integrated within a single simulation, is applied to the fan component of a turbofan propulsion system. A prototype monitoring and control system has been designed for this simulation to support experimentation with expert system techniques for active control of the simulation. An interconnection system provides a transparent means of connecting the heterogeneous systems that comprise the prototype.

Reed, John A.↗

DOE OSTI2024

Autonomous Electrochemistry Platform with Real-Time Normality Testing of Voltammetry Measurements Using ML

Electrochemistry workflows utilize various instruments and computing systems to execute workflows consisting of electrocatalyst synthesis, testing and evaluation tasks. The heterogeneity of the software and hardware of these ecosystems makes it challenging to orchestrate a complete workflow from production to characterization by automating its tasks. We propose an autonomous electrochemistry computing platform for a multi-site ecosystem that provides the services for remote experiment steering, real-time measurement transfer, and AI/ML-driven analytics. We describe the integration of a mobile robot and synthesis workstation into the ecosystem by developing custom hub-networks and software modules to support remote operations over the ecosystem’s wireless and wired networks. We describe a workflow task for generating I-V voltammetry measurements using a potentiostat, and a machine learning framework to ensure their normality by detecting abnormal conditions such as disconnected electrodes. We study a number of machine learning methods for the underlying detection problem, including smooth, non-smooth, structural and statistical methods, and their fusers. We present experimental results to illustrate the effectiveness of this platform, and also validate the proposed ML method by deriving its rigorous generalization equations.

Alnajjar, Anees↗