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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Evaluating LULESH Kernels on OpenCL FPGA

FPGAs are becoming promising heterogeneous computing components for high-performance computing. In this paper, we evaluate the resource utilizations, performance, and performance per watt of our implementations of the LULESH kernels in OpenCL on an Arria10-based FPGA platform. LULESH is a complex proxy application in the CORAL benchmark suite. We choose two representative kernels “CalcFBHourglassForceForElems” and “EvalEOSForElems” from the application in our study. Compared with the baseline implementations, our optimizations improve the performance by a factor of 1.65X and 2.96X for the two kernels on the FPGA, respectively. Using directives for accelerator programming, we also evaluate the performance of the kernels on an Intel Xeon 16-core CPU and an Nvidia K80 GPU. We find that the FPGA, constrained by the memory bandwidth, can perform 1.05X to 3.4X better than the CPU and GPU for small problem sizes. For the first kernel, the performance per watt on the FPGA is 1.59X and 7.1X higher than that on an Intel Xeon 16-core CPU and an Nvidia K80 GPU, respectively. For the second kernel, the performance per watt on the GPU is 1.82X higher than that on the FPGA. However, the performance per watt on the FPGA is 1.77X higher than that on the CPU.

FPGA↗
DOE OSTI2021

blocks_3d: software for general 3d conformal blocks

We introduce the software blocks_3d for computing four-point conformal blocks of operators with arbitrary Lorentz representations in 3d CFTs. It uses Zamolodchikov-like recursion relations to numerically compute derivatives of blocks around a crossing-symmetric configuration. It is implemented as a heavily optimized, multi-threaded, C++ application. We give performance benchmarks for correlators containing scalars, fermions, and stress tensors. As an example application, we recompute bootstrap bounds on four-point functions of fermions and study whether a previously observed sharp jump can be explained using the “fake primary” effect. We conclude that the fake primary effect cannot fully explain the jump and the possible existence of a “dead-end” CFT near the jump merits further study.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Computational singular perturbation analysis of stochastic chemical systems with stiffness

Computational singular perturbation (CSP) is a useful method for analysis, reduction, and time integration of stiff ordinary differential equation systems. It has found dominant utility, in particular, in chemical reaction systems with a large range of time scales at continuum and deterministic level. On the other hand, CSP is not directly applicable to chemical reaction systems at micro or meso-scale, where stochasticity plays an non-negligible role and thus has to be taken into account. In this work we develop a novel stochastic computational singular perturbation (SCSP) analysis and time integration framework, and associated algorithm, that can be used to not only construct accurately and efficiently the numerical solutions to stiff stochastic chemical reaction systems, but also analyze the dynamics of the reduced stochastic reaction systems. Furthermore, the algorithm is illustrated by an application to a benchmark stochastic differential equation model, and numerical experiments are carried out to demonstrate the effectiveness of the construction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Uncertainty propagation of p-boxes using sparse polynomial chaos expansions

In modern engineering, physical processes are modelled and analysed using advanced computer simulations, such as finite element models. Furthermore, concepts of reliability analysis and robust design are becoming popular, hence, making efficient quantification and propagation of uncertainties an important aspect. In this context, a typical workflow includes the characterization of the uncertainty in the input variables. In this paper, input variables are modelled by probability-boxes (p-boxes), accounting for both aleatory and epistemic uncertainty. The propagation of p-boxes leads to p-boxes of the output of the computational model. A two-level meta-modelling approach is proposed using non-intrusive sparse polynomial chaos expansions to surrogate the exact computational model and, hence, to facilitate the uncertainty quantification analysis. The capabilities of the proposed approach are illustrated through applications using a benchmark analytical function and two realistic engineering problem settings. They show that the proposed two-level approach allows for an accurate estimation of the statistics of the response quantity of interest using a small number of evaluations of the exact computational model. This is crucial in cases where the computational costs are dominated by the runs of high-fidelity computational models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Perspective on Many-Body Methods for Molecular Polaritonic Systems

Recent advances in strong light–matter interactions have revealed a wealth of new physical phenomena in molecules embedded in optical cavities, including modified chemical reactivity, altered excitation spectra, and novel quantum correlations. To describe these effects from first-principles, the field of ab initio quantum electrodynamics (QED) has emerged as a compelling extension of quantum chemistry that treats electronic and photonic degrees of freedom on equal footing. In this Perspective, we review the growing landscape of many-body QED methods, including Hartree–Fock, density functional theory (QEDFT), time-dependent DFT (QED-TDDFT), configuration interaction (QED-CI), complete active space (QED-CASSCF), coupled cluster (QED-CC), quantum Monte Carlo (QED-QMC), and density matrix renormalization group (QED-DMRG), highlighting recent developments and implementations. We further explore real-time methods, gradient and Hessian formalisms, and the integration of nonadiabatic nuclear dynamics. Applications range from benchmark simulations of polaritonic chemistry to quantum simulations on emerging quantum hardware. We conclude by outlining future directions for theory development and interdisciplinary efforts at the interface of quantum chemistry, condensed matter, and quantum optics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A three-year dataset supporting research on building energy management and occupancy analytics

Abstract This paper presents the curation of a monitored dataset from an office building constructed in 2015 in Berkeley, California. The dataset includes whole-building and end-use energy consumption, HVAC system operating conditions, indoor and outdoor environmental parameters, as well as occupant counts. The data were collected during a period of three years from more than 300 sensors and meters on two office floors (each 2,325 m 2 ) of the building. A three-step data curation strategy is applied to transform the raw data into research-grade data: (1) cleaning the raw data to detect and adjust the outlier values and fill the data gaps; (2) creating the metadata model of the building systems and data points using the Brick schema; and (3) representing the metadata of the dataset using a semantic JSON schema. This dataset can be used in various applications—building energy benchmarking, load shape analysis, energy prediction, occupancy prediction and analytics, and HVAC controls—to improve the understanding and efficiency of building operations for reducing energy use, energy costs, and carbon emissions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Validation of 266 nm UV Raman thermometry using the alpha-to-beta quartz transition

Ultraviolet Raman scattering is a promising diagnostic for temperature measurements relevant to dynamic compression experiments, where improved signal strength and reduced background are critical. In this work, we experimentally validate Raman thermometry at 266 nm using crystalline quartz heated through the α to β phase transition in a tube furnace. Quartz provides a useful benchmark because of its well-characterized transition temperature near 846 K at ambient pressure. Temperatures inferred from the Stokes to anti-Stokes intensity ratio are compared with thermocouple measurements and with the observed phase transition. Single-shot Raman temperatures track the thermocouple closely, with an empirical single-shot scatter of approximately ±15 K under the present conditions. Temporal averaging reduces shot-to-shot scatter and improves agreement between the Raman temperatures and thermocouple readings to within approximately 8 K, while the transition is identified within 5 K of the accepted value. Measurements are performed using the fourth harmonic of a nanosecond pulsed Nd:YAG laser at 266 nm. The shorter excitation wavelength provides enhanced Raman scattering efficiency and reduced visible background relative to conventional visible excitation. Comparison with 532 nm Raman measurements acquired in the same experimental geometry demonstrates substantially improved signal-to-noise ratio for the UV configuration. These results establish 266 nm Raman thermometry as a reliable and accurate temperature diagnostic under controlled heating conditions and provide a quantitative benchmark for future application in dynamic compression and shock physics experiments.

Chemistry - Chemical explosives↗
DOE OSTI2020

Results of the KRUSTY Warm Critical Experiments

The Kilowatt Reactor Using Stirling TechnologY (KRUSTY) was a prototypic nuclear-powered test of a 5-kW(thermal) Kilopower space reactor. This paper presents results from the KRUSTY warm critical experiments, which were completed prior to the final system test. The first set of criticals comprised cold or zero-power criticals; i.e., the core was not heated by fission power. These were followed by three warm criticals, where fission power heated the core to 200°C, 300°C, and 450°C, respectively. These criticals provided the data, confidence, and regulatory framework that were needed to proceed with the KRUSTY nuclear system test. The criticals also provided valuable data for the benchmarking of codes applicable to all nuclear systems. Finally, a comparison of KRUSTY results to pretest predictions is provided, and overall, the models matched the experimental results very closely.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2011

Correlation and relativistic effects in actinide ions

Wavelengths, line strengths, and transition rates are calculated for the multipole (E1, M1, E2, M2, E3, and M3) transitions between the excited 6s{sup 2}6p{sup 5}nl and 6s6p{sup 6}nl states and the ground 6s{sup 2}6p{sup 6} state in Ac{sup 3+}, Th{sup 4+}, and U{sup 6+} Rn-like ions. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate energies and transition rates for multipole transitions in these hole-particle systems. The RMBPT method agrees with multiconfigurational Dirac-Fock (MCDF) calculations in lowest order, includes all second-order correlation corrections, and includes corrections from negative-energy states. The calculations start from a [Xe]4f{sup 14}5d{sup 10}6s{sup 2}6p{sup 6} Dirac-Fock potential. First-order perturbation theory is used to obtain intermediate-coupling coefficients, and second-order RMBPT is used to determine the matrix elements. Evaluated multipole matrix elements for transitions from excited states to the ground states are used to determine the line strengths, transition rates, and multipole polarizabilities. This work provides a number of yet unmeasured properties of these actinide ions for various applications and for benchmark tests of theory and experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Exploring the Frontiers of Energy Efficiency using Power Management at System Scale

In the face of surging power demands for exascale HPC systems, this work tackles the critical challenge of understanding the impact of software-driven power management techniques like Dynamic Voltage and Frequency Scaling (DVFS) and Power Capping. These techniques have been actively developed over the past few decades. By combining insights from GPU benchmarking to understand application power profiles, we present a telemetry data-driven approach for deriving energy savings projections. This approach has been demonstrably applied to the Frontier supercomputer at scale. Our findings based on three months of telemetry data indicate that, for certain resource-constrained jobs, significant energy savings (up to 8.5%) can be achieved without compromising performance. This translates to a substantial cost reduction, equivalent to 1438 MWh of energy saved. The key contribution of this work lies in the methodology for establishing an upper limit for these best-case scenarios and its successful application. This work enables HPC professionals to optimize the power-performance trade-off within constrained power budgets, not only for the exascale era but also beyond.

Karimi, Ahmad Maroof↗
DOE OSTI2018

Directive-Based, High-Level Programming and Optimizations for High-Performance Computing with FPGAs

Reconfigurable architectures like Field Programmable Gate Arrays (FPGAs) have been used for accelerating computations from several domains because of their unique combination of flexibility, performance, and power efficiency. However, FPGAs have not been widely used for high-performance computing, primarily because of their programming complexity and difficulties in optimizing performance. In this paper, we present a directive-based, high-level optimization framework for high-performance computing with FPGAs, built on top of an OpenACC-to-FPGA translation framework called OpenARC. We propose directive extensions and correspond- ing compile-time optimization techniques to enable the compiler to generate more efficient FPGA hardware configuration files. Empirical evaluation of the proposed framework on an Intel Stratix V with five OpenACC benchmarks from various application domains shows that FPGA-specific optimizations can lead to significant increases in performance across all tested applications. We also demonstrate that applying these high-level directive-based optimizations can allow OpenACC applications to perform similarly to lower-level OpenCL applications with hand-written FPGA-specific optimizations, and offer runtime and power performance benefits compared to CPUs and GPUs.

Lambert, Jacob↗
DOE OSTI2014

Final Report

The purpose of this project was to develop tools and techniques to improve the ability of computational scientists to investigate and correct problems (bugs) in their programs. Specifically, the University of Maryland component of this project focused on the problems associated with the finite number of bits available in a computer to represent numeric values. In large scale scientific computation, numbers are frequently added to and multiplied with each other billions of times. Thus even small errors due to the representation of numbers can accumulate into big errors. However, using too many bits to represent a number results in additional computation, memory, and energy costs. Thus it is critical to find the right size for numbers. This project focused on several aspects of this general problem. First, we developed a tool to look for cancelations, the catastrophic loss of precision in numbers due to the addition of two numbers whose actual values are close to each other, but whose representation in a computer is identical or nearly so. Second, we developed a suite of tools to allow programmers to identify exactly how much precision is required for each operation in their program. This tool allows programmers to both verify that enough precision is available, but more importantly find cases where extra precision could be eliminated to allow the program to use less memory, computer time, or energy. These tools use advanced binary modification techniques to allow the analysis of actual optimized code. The system, called Craft, has been applied to a number of benchmarks and real applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

LANL ARM Benchmarking Efforts

Overview of LANL ARM benchmarking efforts; ASC application performance on current ARM systems; ARM future technologies investigations; and external collaborations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

ASC ATDM Level 2 Milestone #6015: Asynchronous Many-Task Software Stack Demonstration

This report is an outcome of the ASC ATDM Level 2 Milestone 6015: Asynchronous Many-Task Software Stack Demonstration. It comprises a summary and in depth analysis of DARMA and a DARMA-compliant Asynchronous Many-Task (AMT) runtime software stack. Herein performance and productivity of the over- all approach are assessed on benchmarks and proxy applications representative of the Sandia ATDM applications. As part of the effort to assess the perceived strengths and weaknesses of AMT models compared to more traditional methods, experiments were performed on ATS-1 (Advanced Technology Systems) test bed machines and Trinity. In addition to productivity and performance assessments, this report includes findings on the generality of DARMAs backend API as well as findings on interoperability with node- level and network-level system libraries. Together, this information provides a clear understanding of the strengths and limitations of the DARMA approach in the context of Sandias ATDM codes, to guide our future research and development in this area.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

ECP Milestone Report: Identify initial kernels, bake-off problems (benchmarks) and miniapps (CEED-MS6)

The CEED co-design center is developing a number of kernels, bake-off / benchmark problems (BPs) and mini-applications (miniapps) that capture the unique requirements of high-order finite element algorithms and use them to influence standards, best practices and vendors to generate more portable, better performing code across diverse hardware designs. This is a main activity in CEED’s Hardware, Applications and Finite Element thrusts. CEED’s miniapps, a.k.a. CEEDlings, are small, standalone applications - surrogates for sub-components of interest from the selected first wave of applications (the MARBL/LLNLApp and ExaSMR projects). The BPs are even smaller standalone programs that solve a simple physical problem, including discretization, linear and/or nonlinear solve, and potentially a relatively small number of time steps. A BP may be a proxy/surrogate for part of a miniapp or another problem of general interest. In CEED, both miniapps and BPs will be used extensively in the project to evaluate and compare the performance of algorithms in specific contexts. The parts of the miniapps and BPs that play an important role in their overall performance will be identified and separated as standalone kernels. These kernels and their interaction inside BPs, miniapps and the actual applications, will be the main focus of our optimization efforts. All three standalone pieces of software (miniapps, BPs, and kernels) will serve as a basis for engaging and collaborating with hardware vendors and software technologies (ST) projects. These partners can start at the bottom of the hierarchy, e.g. with the kernels, and easily transition to BPs and miniapps as all three families will be produced in the same CEED environment. In this milestone we identified the initial kernels, bake-off problems and miniapps and delivered software and documentation for them through the new CEED website, http://ceed.exascaleproject.org. We specifically identified the Nekbone miniapp for the ExaSMR application and developed a new miniapp, Laghos, for the MARBL/LLNLApp application. We also formulated four initial benchmark problems (BP1- BP4) with clearly defined performance metrics and performed an initial bake-off comparison between the Nek5000 (spectral element) and MFEM (high-order finite element) technologies. As part of the milestone, we also engaged vendors (AMD) and ST projects (MPICH, STRUMPACK). In this document we are reporting some details and results from these R&D activities, as well as additional project-wide activities performed in Q3 of FY17, including: making CEED software available on GitHub, developing the project website, and the preparation of CEED’s first annual meeting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Updates to SNL Nuclear Criticality Safety Benchmark Suite for MCNP

Members of the Nuclear Criticality Safety (NCS) Program at Sandia National Laboratories (SNL) have updated the suite of benchmark problems developed to validate MCNP6 Version 2.0 for use in NCS applications. The updated NCS benchmark suite adds approximately 600 new benchmarks and includes peer review of all input files by two different NCS engineers (or one NCS engineer and one candidate NCS engineer). As with the originally released benchmark suite, the updated suite covers a broad range of fissile material types, material forms, moderators, reflectors, and neutron energy spectra. The benchmark suite provides a basis to establish a bias and bias uncertainty for use in NCS analyses at SNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

The Risk Assessment Information System Compendium of Ecological Screening Benchmarks for Chemicals and Radionuclides (2025) (Volume VIII – Chemicals for Sediment: General)

Volume VIII presents the chemical benchmarks for sediment: general. The benchmarks here are applicable to both freshwater sediments and marine sediments or where no differentiation was made by the source. These values are not repeated in the freshwater sediment and marine sediment categories. Likewise, values listed in the freshwater sediment and marine sediment categories are not repeated in the generic categories. Consult Volume I for information on the sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

The Risk Assessment Information System Compendium of Ecological Screening Benchmarks for Chemicals and Radionuclides (2025) (Volume V – Chemicals for Surface Water: General)

Volume V presents the chemical benchmarks for surface water: general. The benchmarks here are applicable to both fresh water and marine or where no differentiation was made by the source. These values are not repeated in the fresh water and marine categories. Likewise, values listed in the fresh water and marine categories are not repeated in the generic categories. Consult Volume I for information on the sources.

54 ENVIRONMENTAL SCIENCES↗