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At least 649 records · Page 36

CEED-MS34: Improve performance and capabilities of CEED-enabled ECP applications on Summit/Sierra. Exascale Computing Project Milestone Report

The main goal of this milestone was to help CEED-enabled ECP applications, including ExaSMR, MARBL, ExaWind and ExaAM, to improve their performance and capabilities on GPU systems like Summit and Lassen/Sierra. In addition, the CEED team also worked to: add and improve support for additional hardware and programming models in the CEED software components; release the next version of the CEED software stack, CEED-3.0; and demonstrate performance of libParanumal kernels in libCEED, Nek and MFEM. These additional tasks contributed directly to the main CEED-MS34 goal and will also play an important role in CEED’s future milestones.

97 MATHEMATICS AND COMPUTING↗

Nek5000 developments in support of industry and the NRC

This year, the Nuclear Energy Advanced Modeling Simulation program (NEAMS) thermal-hydraulics verification and validation (V&V) work has focused in three areas of Nek5000 V&V-driven development. First, in a close collaborative effort with the U. S. Nuclear Regulatory Commission (NRC) staff, we have continued V&V efforts for the HYMERES-2 project using the OECD/NEA sponsored testing in the PSI PANDA facility. This year’s focus of ANL-NRC collaboration involves Nek5000 setups and validation for a range of problems relevant to and including the HYMERES-2 benchmark from PSI. The primary outcome of this year efforts is a more efficient geometry and inlet modeling simplification after a careful sensitivity study of the inlet profiles and pipe geometries. The resulting modeling choice of a short recycling/fully-developed turbulent inlet is within the experimental uncertainty estimate. This finding simplifies the next step of the cross-V&V HYMERES-2 project. In addition, the ANL team continue to provide assistance to the NRC staff in the form of Nek5000 application support in general and on the use of the HPC platforms of ALCF and INL in particular. This supports the NRC’s assessment of Nek5000 for use with the NRC Blue CRAB code suite. Second, we have implemented and tested more robust model of URANS, namely the k – τ model, a variant of the k-ω model, along with other improvements to RANS Nek5000 modeling in general. Because of its demonstrated robustness and stability, the k – τ model is the only RANS model that has been implemented in the new GPU version of the Nek5000 code, nekRS. Lastly, we report the initial implementation of Jacobian-free Newton Krylov approach to the direct Newton method for steady fluid solvers aimed at acceleration of RANS modeling and at IC improvement for LES campaigns. Also leveraging the Exascale Computing Project (ECP) ANL/CEED & SMR team’s software development effort to support NEAMS problems at large scale of the advanced computing architectures, NekRS, a GPU variant of Nek5000, built on top of kernels from libParanumal using OCCA for portability, has been successfully run on the full system of Summit (4608 nodes, 27648 GPUs).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Initial full core SMR simulations with NekRS

This document describes the completion of a recent milestone of the ExaSMR program concerning "Full core simulations". The ExaSMR project is developing tools for coupling Monte Carlo (MC) radiation transport solvers to a computational fluid dynamics (CFD) solver. Work is based on the Shift MC, OpenMC MC, and Nek5000/NekRS CFD codes. As part of this milestone, a novel set of pin-resolved CFD full-core simulations have been performed for the first time. These simulations represent a significant increase in capability in what is now possible with CFD on pre-Exascale systems. The simulations have been performed with the spectral element solvers NekRS on the supercomputer Summit. Multiple simulations campaigns have been conducted: (1) LES simulations in bare bundle, (2) RANS simulations in bare bundles, (3) RANS simulations with momentum sources and (4) Conjugate heat transfer calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

An Update on Cardinal: Toward Full Core Pebble Simulations

The new DOE-NE Center of Excellence for Thermal-fluids applications in Nuclear Energy inaugurated in April 2018 considers and researches novel new solution strategies for historically challenging flow issues that still plague the current fleet of deployed Light Water nuclear Reactors (LWRs) as well as predicting various fluid flow and fluid related issues with advanced reactor technologies. Our advanced thermal-fluids research and development approach synergistically combines three natural, though overlapping, length and time scales in a hierarchal multi-scale approach to avoid the temptation and pitfalls of attempting to develop a single solve-all algorithm for physical fluid flow problems that will span nine orders of magnitude in spatial and temporal scales. To demonstrate the multi-scale philosophy of the center we focus on Fluoride Cooled High Temperature Reactors (FHRs), and in particular on the Berkley’s PB-FHR Mark-I design. The Fluoride salt cooled High temperature Reactor (FHR) is a class of advanced nuclear reactors that combine the robust coated particle fuel form from high temperature gas cooled reactors, direct reactor auxiliary cooling system (DRACS) passive decay removal of liquid metal fast reactors, and the transparent, high volumetric heat capacitance liquid Fluoride salt working fluids - such as Flibe - from molten salt reactors. This combination of fuel and coolant enables FHRs to operate in a high-temperature low-pressure design space that has beneficial safety and economic implications. The PB-FHR reactor relies on a pebble bed approach and pebble bed reactors are in a sense the poster child for multi-scale analysis. The lower length-scale simulator for pebble reactor cores comprises three physics: neutronics (OpenMC), thermal-fluids (Nek5000/NekRS) and fuel performance (BISON). As part of Center of Excellence ongoing research efforts we have developed Cardinal, a new tool platform for lower length-scale simulation. Cardinal tightly couples all three physics and leverages advances in MOOSE such as the MultiApp system and the concept of MOOSE-wrapped Apps. The present report provides an update on the development of Cardinal with an extension of Cardinal to GPUs. We also perform a first-of-a-kind demonstration simulation on Summit representing a 10x capability increase in terms of pebble count for Cardinal.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Spatio-temporal Estimates of Disease Transmission Parameters for COVID-19 with a Fully-Coupled, County-Level Model of the United States

Sandia National Laboratories has developed a capability to estimate parameters of epidemiological models from case reporting data to support responses to the COVID-19 pandemic. A differentiating feature of this work is the ability to simultaneously estimate county-specific disease transmission parameters in a nation-wide model that considers mobility between counties. The approach is focused on estimating parameters in a stochastic SEIR model that considers mobility between model patches (i.e., counties) as well as additional infectious compartments. The inference engine developed by Sandia includes (1) reconstruction and (2) transmission parameter inference. Reconstruction involves estimating current population counts within each of the compartments in a modified SEIR model from reported case data. Reconstruction produces input for the inference formulations, and it provides initial conditions that can be used in other modeling and planning efforts. Inference involves the solution of a large-scale optimization problem to estimate the time profiles for the transmission parameters in each county. These provide quantification of changes in the transmission parameter over time (e.g., due to impact of intervention strategies). This capability has been implemented in a Python-based software package, epi_inference, that makes extensive use of Pyomo [5] and IPOPT [10] to formulate and solve the inference formulations.

42 ENGINEERING↗

Port and optimize the CEED software stack to Aurora/Frontier EA (ECP Milestone Report)

The goal of this milestone was to port the CEED software stack, including Nek, MFEM and libCEED to the Frontier and Aurora early access hardware, work on optimizing the performance on AMD and Intel GPUs, and demonstrate impact in CEED-enabled ECP applications. As part of this milestone, we also performed a number of other activities, including continued optimizations for CEED applications at scale on Summit, performance evaluation on non-ECP hardware, including the Fugaku’s A64FX chip and the NVIDIA A100 GPU architecture, exploring the use of just-in-time compilations in applications at scale and potential of mixed precision optimizations in the CEED discretization and solver algorithms, and more. During the milestone period, the CEED team released new versions of 6 of its packages, including major releases of MFEM, NekRS and OCCA. We also organized the fifth CEED Annual meeting (CEED5AM) which included nearly 100 researchers from national labs, universities and industry.

97 MATHEMATICS AND COMPUTING↗

MindSynchro

This report presents the developments and results of MindSynchro project as part of DOE OE FOA 1861. DOE and Pacific Northwest National Laboratory (PNNL) have made available to FOA awardees datasets containing years of real historical data recorded from various phasor measurement units (PMUs) which are installed in three large US interconnections: Texas (IC A), Western (IC B), and Eastern (IC C). The main goal of the project, which was successfully achieved, was to develop methods for detection and identification of events which are relevant for power grid operation. Tasks performed for achieving the project goals included data exploration and pre-processing, the development and application of physics-based features, data analysis and labeling based on unsupervised learning approaches, training and testing of DSSL models for classification of events which are relevant for power grid operation, and deployment of solutions to cloud environments. The methods developed in the project can potentially provide relevant benefits to power grid asset owners/operators in general in terms of situational awareness. Two main types of outcomes can be provided by these tools: Identification of specific relevant power grid event types: Semi-supervised ML methods developed in the project can adequately employ not only the relatively scarce labeled data but also the large amount of available unlabeled data to train models for detection of specific event types. Such methods enable the application of trained models for the detection of events in a population of PMUs much larger than that associated to the labeled events. Support in data labeling / label validation: Labels are critical for training of models for identification of specific types of events. However, labeling large amounts of data is a manual and tedious process. This means that such process is error prone and is not scalable. Methods developed in the project, based on ensembles of clustering models, have been successfully employed for turning manual labeling into a scalable process. Accurate identification of specific relevant events can provide the operators with immediate situational awareness that could otherwise require hours or days of analysis from domain experts. We envision that such methods could be initially employed in support of post-mortem analysis of events and, as confidence is gained, they could be employed for online/real-time support, providing, among other benefits, insights for avoiding major events which could happen due to a combination of smaller ones. On the longer term, related methods could potentially be employed to improve protection and control.

24 POWER TRANSMISSION AND DISTRIBUTION↗

High-order algorithmic developments and optimizations for large-scale GPU-accelerated simulations (Milestone CEED-MS36)

The goal of this milestone was to improve the high-order software ecosystem for CEED-enabled ECP applications by making progress on efficient matrix-free kernels targeting forthcoming ECP architectures. These kernels included matrix-free preconditioning and the development of new set of CEED solver bake-off problems. As part of this milestone, we also released the next version of the CEED software stack, CEED-4.0, reported on results from several application collaborations, and documented the efforts of porting to AMD GPUs for Frontier and other modern architectures, such as Fugaku. The specific tasks addressed in this milestone were: (1) Port and run CEED benchmarks/miniapps on Frontier EA systems; (2) Demonstrate performant libCEED integration in MFEM, Nek and applications; (3) Matrix-free preconditioning of high-order operators; (4) Benchmark problems for fast high-order solvers on GPU platforms; and (5) Public release of CEED-4.0. The artifacts delivered include the next version of the CEED software stack, CEED-4.0, the next libCEED release, libCEED-0.8, and a number of developments integrated within applications to improve their GPU and CPU performance and capabilities. See the CEED website, https://ceed.exascaleproject.org and the CEED GitHub organization, https://github.com/ceed for more details.

97 MATHEMATICS AND COMPUTING↗

Support CEED-enabled ECP applications in their preparation for Aurora/Frontier

The goal of this milestone was to help CEED-enabled ECP applications (particularly ExaSMR, MARBL, ExaAM, ExaWind and E3SM) in their preparations for the Aurora and Frontier architectures. This work included collaboration with ECP vendors and porting and optimization of CEED’s benchmarks and miniapps to early access hardware. As part of this milestone, we also made the best bake-off problems and bake-off kernel implementation from Nek, MFEM, libParanumal and the external community available in the latest libCEED release, libCEED-0.7. During the milestone period we also organized, in virtual form, the fourth CEED Annual meeting (CEED4AM) which included representatives from ECP applications, vendors and software technology projects. The specific tasks addressed in this milestone were to: (1) Work with vendors to port and run CEED benchmarks on early access systems for Aurora and Frontier; (2) Make the best BP/BK implementations from Nek, MFEM, libParanumal and external community available in libCEED; (3) Organize the next CEED Annual meeting (CEED4AM); and (4) Optimize CEED applications and miniapps for Aurora and Frontier architectures. The artifacts delivered include the next libCEED release, libCEED-0.7, and a number of developments integrated within applications to improve their GPU performance and capabilities. See the CEED website, http://ceed.exascaleproject.org and the CEED GitHub organization, http://github.com/ceed for more details.

97 MATHEMATICS AND COMPUTING↗

Preheating of Cold, High Moisture Particulate Biomaterials to Reduce Drying Time

Forest Concepts led a two-year project to reduce fossil fuel consumption and improve the energy efficiency of dryers through the application of radio frequency (RF) energy impartation to preheat cold-wet bulk particulate biomass materials. A comprehensive biomass heating and drying mathematical model was developed that enables simulation of drying systems for biomass as well as most other bulk porous particulate materials. Experimental and modeling results conclude that energy consumption for both RF preheating and hot-air preheating are essentially equal for cold, high-moisture feedstocks that are above fiber saturation and therefore not economically beneficial for those conditions. Further results suggest that RF heating may have a direct energy consumption benefit in the late stages of drying and in case of preheating biomass that has a moisture content below fiber saturation. This work was funded in part by the US Department of Energy under contact DE-EE0009130.

09 BIOMASS FUELS↗

Enabling Efficient Water Splitting with Advanced Materials Designed for High pH Membrane Interface

This project was focused on developing the durable, high-performance materials and interfaces for advanced water splitting, enabling a clear pathway for achieving <$2/Kg H2 (on scale) with efficiency of 43 kWh/kg H 2 via anion exchange membrane (AEM)-based electrolysis. We aimed to advance these final goals via an improved fundamental understanding of both hydrogen and oxygen evolution reactions (HER/OER) leading to novel platinum group metal (PGM)-free catalyst materials in conjunction with critical improvements in membrane and ionomers and gas evolution electrodes with corresponding characterization and testing. Northeastern University (NU) lead this effort focusing on catalyst development and characterization (both in situ and ex situ) while project partners lead improvements in ionomer and membrane materials and will aid in the development of specialized electrode and membrane electrode assemblies. In addition, close collaboration occured with the HydroGEN Energy Materials Network (EMN) National Laboratory consortium including efforts related to use of advanced ionomers, durability protocols and validation of electrolyzer materials (e.g. NREL), multiscale modeling and computation (e.g. LBNL), and molecular dynamics (MD) simulations of the membrane catalyst interface (e.g. SNL). The interactions with HydroGEN included exchange of data and materials as needed to facilitate project success.

08 HYDROGEN↗

Application of Quantum Machine Learning to High Energy Physics Analysis at LHC using IBM Quantum Computer Simulators and IBM Quantum Computer Hardware

Our group pioneers the use of Quantum Machine Learning (QML) on High Energy Physics analysis at LHC. We have successfully employed several QML classification algorithms in the ttH (Higgs production in association with a top quark pair) and Higgs to two muons (Higgs coupling to second generation fermions), two recent LHC flagship physics analysis, on gate-model quantum computer simulators and hardware. The simulation studies have been performed with the IBM Quantum Framework, Google Tensorflow Quantum Framework, and Amazon Braket Framework, and we have achieved good classification performance that is similar to the performances of the classical machine learning methods currently used in LHC physics analyses, classical SVM, classical BDT, and classical deep neural network for example. We have also performed our studies using IBM superconducting quantum computer hardware and the performance is promising and is approaching the performance from IBM quantum simulators. Moreover, we extend our studies to other QML areas such as quantum anomaly detection and quantum generative adversarial, and some preliminary results have been obtained. Also, we have overcome the challenges of intensive computing resources in the cases of large qubits (25 qubits or more) and large numbers of events using NVIDIA cuQuantum with NERSC Perlmutter HPC. Our studies give an example that Quantum Machine Learning performs as well as its classical counterpart for realistic High Energy Physics analysis datasets. Furthermore, our result on noisy quantum hardware provides important validation for the result on noiseless quantum simulators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Summary of Biomass Scale Cubical Triaxial Tester Results

Hoppers are widely used biomass handling devices that channel bulk biomass from storage to subsequent handling equipment. Jenike’s longstanding approach, based on the Mohr-Coulomb model, has been successfully used to design hoppers handling cohesionless granular materials such as grains and other agricultural produces. However, designing a hopper to ensure reliable non-grain biomass flow is found to be challenging due to cohesion, irregular particle shape, and bulk material elastoplasticity. Forest Concepts developed a Cubical Triaxial Tester (CTT) to collect data necessary to determine constitutive model coefficients appropriate for particulate biomass materials. Over the course of three years, including hundreds of data sets with a focus on low-pressure ranges relevant to gravity hopper flow of biomass feedstocks, the Forest Concepts’ CTT has proven to be a reliable method to generate data that is otherwise difficult to obtain. Coefficients for three widely used constitutive material models, i.e., Mohr-Coulomb model, modified Cam-Clay model, and Drucker-Prager/Cap model, are reported. This work was supported in part by the US Department of Energy under contract DE-EE0008254.

09 BIOMASS FUELS↗

Evaluation of Hopper Flow Prediction based on Cubical Triaxial Tester Data and FEM

A cubical triaxial tester (CTT) laboratory device was used to collect key bulk flow characteristics of Crumbles® 6mm rotary sheared woody biomass and Crumbles® 2mm rotary sheard corn stover. The flow properties and a CAD model of a hopper and conveyor system to predict the consistency of flow of material from the hopper. Prediction included the likeliness of jamming, bridging, or ratholing. Each material was then loaded into the hopper and the actual bulk flow was measured. Measured flow closely matched the predicted flow.

09 BIOMASS FUELS↗

Analysis of Cutter Blade Wear in Rotary Shear Mills

Following development of an analytical abrasive wear model to predict wear of components in a rotary shear mill, the team used a finite element analysis (FEA) approach to calculate forces and loads acting on particles responsible for abrasive wear. The analytical model related critical rotary shear process parameters (shear geometry and rotational speed) to critical material attributes of inorganic mineral species in feedstock (density, size, and aspect ratio) and substrate (hardness and elastic modulus) that enabled us to model the wear of shear cutters in a rotary shear milling system developed by Forest Concepts. With proper knowledge of the forces acting between abrasive particles and cutter components built into it, the model can accurately predict wear of the cutters and provides a quality by design (QbD) approach to predict component reliability based on scientific engineering principles in lieu of trial-and-error approaches. During this reporting period, researchers at Oak Ridge National Laboratory applied an FEA package to simulate the local stresses and forces between an abrasive silica particle and two rotary shear cutters as the distance between the cutters decreases. The output of the FEA was used to provide more accurate projections of the loads applied to the particles in the analytical wear model. Comparison of the FEA force calculations are in good agreement with the loads assumed in the analytical predictions.

36 MATERIALS SCIENCE↗

Improved biomass feedstock materials handling and feeding engineering data sets, design methods, and modeling/simulation tools

Forest Concepts led a project to develop a set of tools which enable feedstock handing equipment designers to better understand and model the flowability of bulk particulate biomass materials. The work products included improved flowability mathematical models, data sets used to populate the models, and two new laboratory devices – a biomass-scale true cubical triaxial tester and a biomass-scale gas pycnometer. This work was funded in part by the US Department of Energy under contact DE-EE0008254.

09 BIOMASS FUELS↗

SBND In 10 Minutes

The Short-Baseline Near Detector (SBND) is one of three Liquid Argon Time Projection Chamber (LArTPC) neutrino detectors positioned along the axis of the Booster Neutrino Beam (BNB) at Fermilab, as part of the Short-Baseline Neutrino (SBN) Program. The detector is currently being commissioned and is expected to take neutrino data this year. SBND is characterized by superb imaging capabilities and will record over a million neutrino interactions per year. Thanks to its unique combination of measurement resolution and statistics, SBND will carry out a rich program of neutrino interaction measurements and novel searches for physics beyond the Standard Model (BSM). It will enable the potential of the overall SBN sterile neutrino program by performing a precise characterization of the unoscillated event rate, and constraining BNB flux and neutrino-argon cross-section systematic uncertainties. In this talk, the physics reach, current status, and future prospects of SBND are discussed.

43 PARTICLE ACCELERATORS↗