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At least 1,189 records · Page 66

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Bayesian Symbolic Regression: Addressing Challenges in Estimating Fractional Bayes Factors and Application to Fatigue Crack Growth Modeling

This research pioneers advancements in computational mechanics by integrating Bayesian-based uncertainty quantification into symbolic regression, specifically focusing on the critical task of accurately estimating the fractional Bayes factor for selecting arbitrary equations. In our exploration, we rigorously study two prominent methods—sequential Monte Carlo and the Laplace approximation—employed for computing the fractional Bayes factor. Our findings underscore the limitations of the Laplace approximation, revealing its diminished accuracy in nonlinear and multimodal scenarios. Specifically, the Laplace approximation is shown to underpredict fractional Bayes factor on a wide set of equations associated with a symbolic regression benchmark. This comparative analysis sheds light on the nuanced performance of these techniques, guiding researchers toward more informed choices in uncertainty quantification within symbolic regression. Furthermore, we showcase the practical utility of these enhanced symbolic regression tools through their application to a real-world problem in fatigue crack growth modeling, emphasizing their efficacy in capturing the complexities of mechanical systems.

Geoffrey Bomarito↗

DOE OSTI2022

Effect of Catalyst Pretreatment on Methane Conversion under Microwave-assisted and Conventional Thermal Methods

The presentation was delivered from work performed in NETL's Upcycling of Associated Natural Gas FWP Task 4 Benzene, Toluene, Xylene Synthesis via Microwave-assisted catalyst. The objective of this project is to develop a modular, microwave-assisted reactor to upcycle flare gas into valuable chemicals. The presentation discusses important work researchers have performed to compare the pre-treatment of a benchmark Mo/ZSM-5 catalyst under microwaves to traditional thermal heating. Pre-treatment is required to enable to catalyst to produce benzene. This study provided insights into how the exposure impacts the structure and activity of the catalyst and will be used to help design better catalysts.

Abdelsayed, Victor↗

DOE OSTI2024

Microcanonical Hamiltonian Monte Carlo

We develop Microcanonical Hamiltonian Monte Carlo (MCHMC), a class of models that follow fixed energy Hamiltonian dynamics, in contrast to Hamiltonian Monte Carlo (HMC), which follows canonical distribution with different energy levels. MCHMC tunes the Hamiltonian function such that the marginal of the uniform distribution on the constant-energy-surface over the momentum variables gives the desired target distribution. We show that MCHMC requires occasional energy-conserving billiard-like momentum bounces for ergodicity, analogous to momentum resampling in HMC. We generalize the concept of bounces to a continuous version with partial direction preserving bounces at every step, which gives energy-conserving underdamped Langevin-like dynamics with non-Gaussian noise (MCLMC). MCHMC and MCLMC exhibit favorable scalings with condition number and dimensionality. We develop an efficient hyperparameter tuning scheme that achieves high performance and consistently outperforms NUTS HMC on several standard benchmark problems, in some cases by orders of magnitude.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

sKokkos: Enabling Kokkos with Transparent Device Selection on Heterogeneous Systems using OpenACC

This paper presents a new feature to enable Kokkos with transparent device selection. For application developers, it is not easy toidentify which device is the most appropriate to use in a heterogeneous system, since this depends on the characteristics of both the application and the hardware. In Kokkos, a backend is associated with one specific programming model/hardware. Programmers decide which backend to use at compilation time. This new feature implemented on the OpenACC backend eliminates the burden of deciding which device to use, providing a highly productive programming solution for Kokkos applications. This work includes implementation details and a performance study conducted with a set of mini-benchmarks (i.e., AXPY and dot product), kernels (Lattice-Bolzmann method), and two mini-apps (LULESH and miniFE) on two heterogeneous systems with different hardware capabilities. This new Kokkos feature provides high accelerations of up to 35× thanks to automatic and transparent device selection.

Lee, Seyong↗

DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Regen: An object layout regenerator on large-scale production HPC systems

This article proposes an object layout regenerator called Regen which regenerates and removes the object layout dynamically to improve the read performance of applications. Regen first detects frequent access patterns from the I/O requests of the applications. Second, Regen reorganizes the objects and regenerates or preallocates new object layouts according to the identified access patterns. Finally, Regen removes or reuses the obsolete or regenerated object layouts as necessary. As a result, Regen accelerates access to objects by providing a flexible object layout. We implement Regen as a framework on top of Proactive Data Container (PDC) and evaluate it on Cori supercomputer, a production-scale HPC system, by using realistic HPC I/O benchmarks. The experimental results show that Regen improves the I/O performance by up to 16.92 × compared with an existing system.

Distributed file system↗

DOE OSTI2023

Revisiting Temporal Blocking Stencil Optimizations

Iterative stencils are used widely across the spectrum of High Performance Computing (HPC) applications. Many efforts have been put into optimizing stencil GPU kernels, given the prevalence of GPU-accelerated supercomputers. To improve the data locality, temporal blocking is an optimization that combines a batch of time steps to process them together. Under the observation that GPUs are evolving to resemble CPUs in some aspects, we revisit temporal blocking optimizations for GPUs. We explore how temporal blocking schemes can be adapted to the new features in the recent Nvidia GPUs, including large scratchpad memory, hardware prefetching, and device-wide synchronization. We propose a novel temporal blocking method, EBISU, which champions low device occupancy to drive aggressive deep temporal blocking on large tiles that are executed tile-by-tile. We compare EBISU with state-of-the-art temporal blocking libraries: STENCILGEN and AN5D. We also compare with state-of-the-art stencil auto-tuning tools that are equipped with temporal blocking optimizations: ARTEMIS and DRSTENCIL. Over a wide range of stencil benchmarks, EBISU achieves speedups up to 2.53x and a geometric mean speedup of 1.49x over the best state-of-the-art performance in each stencil benchmark.

Zhang, Lingqi↗

DOE OSTI2022

Performance Enhancement of APW+lo Calculations by Simplest Separation of Concerns

Full-potential linearized augmented plane wave (LAPW) and APW plus local orbital (APW+lo) codes differ widely in both their user interfaces and in capabilities for calculations and analysis beyond their common central task of all-electron solution of the Kohn–Sham equations. However, that common central task opens a possible route to performance enhancement, namely to offload the basic LAPW/APW+lo algorithms to a library optimized purely for that purpose. To explore that opportunity, we have interfaced the Exciting-Plus (“EP”) LAPW/APW+lo DFT code with the highly optimized SIRIUS multi-functional DFT package. This simplest realization of the separation of concerns approach yields substantial performance over the base EP code via additional task parallelism without significant change in the EP source code or user interface. We provide benchmarks of the interfaced code against the original EP using small bulk systems, and demonstrate performance on a spin-crossover molecule and magnetic molecule that are of size and complexity at the margins of the capability of the EP code itself.

Zhang, Long↗

NASA NTRS2005

Hot Chips and Hot Interconnects for High End Computing Systems

I will discuss several processors: 1. The Cray proprietary processor used in the Cray X1; 2. The IBM Power 3 and Power 4 used in an IBM SP 3 and IBM SP 4 systems; 3. The Intel Itanium and Xeon, used in the SGI Altix systems and clusters respectively; 4. IBM System-on-a-Chip used in IBM BlueGene/L; 5. HP Alpha EV68 processor used in DOE ASCI Q cluster; 6. SPARC64 V processor, which is used in the Fujitsu PRIMEPOWER HPC2500; 7. An NEC proprietary processor, which is used in NEC SX-6/7; 8. Power 4+ processor, which is used in Hitachi SR11000; 9. NEC proprietary processor, which is used in Earth Simulator. The IBM POWER5 and Red Storm Computing Systems will also be discussed. The architectures of these processors will first be presented, followed by interconnection networks and a description of high-end computer systems based on these processors and networks. The performance of various hardware/programming model combinations will then be compared, based on latest NAS Parallel Benchmark results (MPI, OpenMP/HPF and hybrid (MPI + OpenMP). The tutorial will conclude with a discussion of general trends in the field of high performance computing, (quantum computing, DNA computing, cellular engineering, and neural networks).

Saini, Subhash↗

DOE OSTI2020

Performance Analysis of Scientific Computing Workloads on Trusted Execution Environments

Scientific computing sometimes involves computation on sensitive data. Depending on the data and the execution environment, the HPC (high-performance computing) user or data provider may require confidentiality and/or integrity guarantees. To study the applicability of hardware-based trusted execution environments (TEEs) to enable secure scientific computing, we deeply analyze the performance impact of AMD SEV and Intel SGX for diverse HPC benchmarks including traditional scientific computing, machine learning, graph analytics, and emerging scientific computing workloads. We observe three main findings: 1) SEV requires careful memory placement on large scale NUMA machines (1x -3.4x slowdown without and 1x -1.15x slowdown with NUMA aware placement), 2) virtualization - a prerequisite for SEV - results in performance degradation for workloads with irregular memory accesses and large working sets (1x -4x slowdown compared to native execution for graph applications) and 3) SGX is inappropriate for HPC given its limited secure memory size and inflexible programming model (1.2x -126x slowdown over unsecure execution). Finally, we discuss forthcoming new TEE designs and their potential impact on scientific computing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Establishing the quantum supremacy frontier with a 281 Pflop/s simulation

Noisy intermediate-scale quantum (NISQ) computers are entering an era in which they can perform computational tasks beyond the capabilities of the most powerful classical computers, thereby achieving 'quantum supremacy', a major milestone in quantum computing. NISQ supremacy requires comparison with a state-of-the-art classical simulator. In this paper, we report HPC simulations of hard random quantum circuits (RQC), which have been recently used as a benchmark for the first experimental demonstration of quantum supremacy, sustaining an average performance of 281 Pflop/s (true single precision) on Summit, currently the fastest supercomputer in the world. These simulations were carried out using qFlex, a tensor-network-based classical high-performance simulator of RQCs. Our results show an advantage of many orders of magnitude in energy consumption of NISQ devices over classical supercomputers. In addition, we propose a standard benchmark for NISQ computers based on qFlex.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

ℤ2 × ℤ2 Equivariant Quantum Neural Networks: Benchmarking against Classical Neural Networks

This paper presents a comparative analysis of the performance of Equivariant Quantum Neural Networks (EQNNs) and Quantum Neural Networks (QNNs), juxtaposed against their classical counterparts: Equivariant Neural Networks (ENNs) and Deep Neural Networks (DNNs). We evaluate the performance of each network with three two-dimensional toy examples for a binary classification task, focusing on model complexity (measured by the number of parameters) and the size of the training dataset. Our results show that the Z2×Z2 EQNN and the QNN provide superior performance for smaller parameter sets and modest training data samples.

Dong, Zhongtian (ORCID:0000000210003454)↗

NASA NTRS1986

Benchmarking hypercube hardware and software

It was long a truism in computer systems design that balanced systems achieve the best performance. Message passing parallel processors are no different. To quantify the balance of a hypercube design, an experimental methodology was developed and the associated suite of benchmarks was applied to several existing hypercubes. The benchmark suite includes tests of both processor speed in the absence of internode communication and message transmission speed as a function of communication patterns.

Grunwald, Dirk C.↗

NASA NTRS2005

Invasive Species Forecasting System: A Decision Support Tool for the U.S. Geological Survey: FY 2005 Benchmarking Report v.1.6

The National Institute of Invasive Species Science (NIISS), through collaboration with NASA's Goddard Space Flight Center (GSFC), recently began incorporating NASA observations and predictive modeling tools to fulfill its mission. These enhancements, labeled collectively as the Invasive Species Forecasting System (ISFS), are now in place in the NIISS in their initial state (V1.0). The ISFS is the primary decision support tool of the NIISS for the management and control of invasive species on Department of Interior and adjacent lands. The ISFS is the backbone for a unique information services line-of-business for the NIISS, and it provides the means for delivering advanced decision support capabilities to a wide range of management applications. This report describes the operational characteristics of the ISFS, a decision support tool of the United States Geological Survey (USGS). Recent enhancements to the performance of the ISFS, attained through the integration of observations, models, and systems engineering from the NASA are benchmarked; i.e., described quantitatively and evaluated in relation to the performance of the USGS system before incorporation of the NASA enhancements. This report benchmarks Version 1.0 of the ISFS.

Stohlgren, Tom↗

NASA NTRS2008

Benchmarking Gas Path Diagnostic Methods: A Public Approach

Recent technology reviews have identified the need for objective assessments of engine health management (EHM) technology. The need is two-fold: technology developers require relevant data and problems to design and validate new algorithms and techniques while engine system integrators and operators need practical tools to direct development and then evaluate the effectiveness of proposed solutions. This paper presents a publicly available gas path diagnostic benchmark problem that has been developed by the Propulsion and Power Systems Panel of The Technical Cooperation Program (TTCP) to help address these needs. The problem is coded in MATLAB (The MathWorks, Inc.) and coupled with a non-linear turbofan engine simulation to produce "snap-shot" measurements, with relevant noise levels, as if collected from a fleet of engines over their lifetime of use. Each engine within the fleet will experience unique operating and deterioration profiles, and may encounter randomly occurring relevant gas path faults including sensor, actuator and component faults. The challenge to the EHM community is to develop gas path diagnostic algorithms to reliably perform fault detection and isolation. An example solution to the benchmark problem is provided along with associated evaluation metrics. A plan is presented to disseminate this benchmark problem to the engine health management technical community and invite technology solutions.

Simon, Donald L.↗

DOE OSTI2020

OpenACC Profiling Support for Clang and LLVM using Clacc and TAU

Since its launch in 2010, OpenACC has evolved into one of the most widely used portable programming models for accelerators on HPC systems today. Clacc is a project funded by the US Exascale Computing Project (ECP) to bring OpenACC support for C and C++ to the popular Clang and LLVM compiler infrastructure. In this paper, we describe Clacc's support for the OpenACC Profiling Interface, a critical component of the OpenACC specification that standardizes an interface that profiling tools and libraries can depend upon across OpenACC implementations. As part of Clacc's general strategy to build OpenACC support upon OpenMP, we describe how Clacc builds OpenACC Profiling Interface support upon an extended version of OMPT. We then describe how a major profiling and tracing toolkit within ECP, the TAU Performance System, takes advantage of this support. We also describe TAU's selective instrumentation support for OpenACC. Finally, using Clacc and TAU, we present example visualizations for several SPEC ACCEL OpenACC benchmarks running on an IBM AC922 node, and we show that the associated performance overhead is negligible.

Coti, Camille↗

DOE OSTI2024

Benchmarking characterization methods for noisy quantum circuits

Effective methods for characterizing the noise in quantum computing devices are essential for programming and debugging circuit performance. Existing approaches vary in the information obtained as well as the amount of quantum and classical resources required, with more information generally requiring more resources. Here we benchmark the characterization methods of gate set tomography, Pauli channel noise reconstruction, and empirical direct characterization for developing models that describe noisy quantum circuit performance on a 27-qubit superconducting transmon device. We evaluate these models by comparing the accuracy of noisy circuit simulations with the corresponding experimental observations. Here, we find that the agreement of noise model to experiment does not correlate with the information gained by characterization and that the underlying circuit strongly influences the best choice of characterization approach. Empirical direct characterization scales best of the methods we tested and produced the most accurate characterizations across our benchmarks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

CFD modeling of turbulent air flow in self-heated gyroid TPMS structures: Thermal-hydraulic performance and validation

The application of mathematically derived geometries, such as triply periodic minimal surface (TPMS) lattices, has garnered significant interest across various fields, including the nuclear sector, due to their superior thermal-hydraulic characteristics for heat transfer compared to traditional plain or finned tubes. Here, this study validates a computational fluid dynamics (CFD) model, evaluates different turbulence models and CFD model settings, and performs uncertainty quantification to provide a comprehensive analysis. Despite extensive research on CFD modeling of TPMS lattices, such as gyroid and diamond geometries, there is a notable lack of publicly available literature providing comprehensive details on numerical analysis aspects, including convergence and methodological best practices. This study embarks on a benchmark analysis of a gyroid geometry to evaluate its thermal-hydraulic performance under turbulent flow conditions and scrutinize various CFD model configurations. The main contributions of this work include validating the CFD model, assessing and comparing different turbulence models, and enhancing pressure drop and temperature prediction capabilities. The results aim to support the development of methodologies needed to benchmark and enhance numerical analysis techniques for TPMS lattices. This work seeks to complement the existing body of knowledge, support the development of TPMS reactor concepts, and improve best practices for CFD modeling of TPMS lattices, ultimately advancing methodologies to support future applications in this domain.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗