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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 OSTI2024

SPARTA: High-Level Synthesis of Parallel Multi-Threaded Accelerators

This article presents a methodology for the Synthesis of PARallel multi-Threaded Accelerators (SPARTA) from OpenMP annotated C/C++ specifications. SPARTA extends an open-source HLS tool, enabling the generation of accelerators that provide latency tolerance for irregular memory accesses through multithreading, support fine-grained memory-level parallelism through a hot-potato deflection-based network-on-chip (NoC), support synchronization constructs, and can instantiate memory-side caches. Our approach is based on a custom runtime OpenMP library, providing flexibility and extensibility. Experimental results show high scalability when synthesizing irregular graph kernels. The accelerators generated with our approach are, on average, 2.29x faster than state-of-the-art HLS methodologies.

Design automation↗
DOE OSTI2019

Tail queues: A multi-threaded matching architecture

As we approach exascale, computational parallelism will have to drastically increase in order to meet throughput targets. Many–core architectures have exacerbated this problem by trading reduced clock speeds, core complexity, and computation throughput for increasing parallelism. This presents two major challenges for communication libraries such as MPI: the library must leverage the performance advantages of thread level parallelism and avoid the scalability problems associated with increasing the number of processes to that scale. Hybrid programming models, such as MPI+X, have been proposed to address these challenges. MPI THREAD MULTIPLE is MPI's thread safe mode. While there has been work to optimize it, it largely remains non–performant in most implementations. While current applications avoid MPI multithreading due to performance concerns, it is expected to be utilized in future applications. One of the major synchronous data structures required by MPI is the matching engine. In this paper, we present a parallel matching algorithm that can improve MPI matching for multithreaded applications. We then perform a feasibility study to demonstrate the performance benefit of the technique.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Logarithmic Superdiffusion in Two Dimensional Driven Lattice Gases

The spreading of density fluctuations in two-dimensional driven diffusive systems is marginally anomalous. Mode coupling theory predicts that the diffusivity in the direction of the drive diverges with time as (ln t){sup 2/3} with a prefactor depending on the macroscopic current-density relation and the diffusion tensor of the fluctuating hydrodynamic field equation. Here we present the first numerical verification of this behavior for a particular version of the two-dimensional asymmetric exclusion process. Particles jump strictly asymmetrically along one of the lattice directions and symmetrically along the other, and an anisotropy parameter p governs the ratio between the two rates. Using a novel massively parallel coupling algorithm that strongly reduces the fluctuations in the numerical estimate of the two-point correlation function, we are able to accurately determine the exponent of the logarithmic correction. In addition, the variation of the prefactor with p provides a stringent test of mode coupling theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

PetIGA: A framework for high-performance isogeometric analysis

We present PetIGA, a code framework to approximate the solution of partial differential equations using isogeometric analysis. PetIGA can be used to assemble matrices and vectors which come from a Galerkin weak form, discretized with Non-Uniform Rational B-spline basis functions. We base our framework on PETSc, a high-performance library for the scalable solution of partial differential equations, which simplifies the development of large-scale scientific codes, provides a rich environment for prototyping, and separates parallelism from algorithm choice. We describe the implementation of PetIGA, and exemplify its use by solving a model nonlinear problem. To illustrate the robustness and flexibility of PetIGA, we solve some challenging nonlinear partial differential equations that include problems in both solid and fluid mechanics. Lastly, we show strong scaling results on up to 4096 cores, which confirm the suitability of PetIGA for large scale simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Linear scaling pseudo Fermi-operator expansion for fractional occupation

Recursive Fermi-operator expansion methods for the calculation of the idempotent density matrix are valid only at zero electronic temperature with integer occupation numbers. We show how such methods can be modified to include fractional occupation numbers of an approximate or pseudo Fermi-Dirac distribution and how the corresponding entropy term of the free energy is calculated. The proposed methodology is demonstrated and evaluated for different electronic structure methods including density functional tight-binding theory, Kohn-Sham density functional theory using numerical orbitals, and quantum chemistry Hartree-Fock theory using Gaussian basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Development of a Reactive Force Field for Simulating Photoinitiated Acrylate Polymerization

Light-driven and photo-curable polymer based additive manufacturing (AM) has enormous potential due to its excellent resolution and precision. Acrylated radical chain-growth polymerized resins are widely used in photopolymer AM due to their fast kinetics, and often serve as a departure point for developing other resin materials for photopolymer-based AM technologies. For successful control of the photopolymer resins, the molecular basis of the acrylate free-radical polymerization has to be understood in detail. We present an optimized reactive force field (ReaxFF) for molecular dynamics (MD) simulations of acrylate polymer resins that captures radical polymerization thermodynamics and kinetics. The force field is trained against an extensive training set including density functional theory (DFT) calculations of reaction pathways along the radical polymerization from methyl acrylate to methyl butyrate, bond dissociation energies, and structures and partial charges of several molecules and radicals. We also found that it was critical to train the force field against an incorrect, nonphysical reaction pathway observed in simulations that used parameters not optimized for acrylate polymerization. As a result, the parameterization process utilizes a parallelized search algorithm, and the resulting model can describe polymer resin formation, crosslinking density, conversion rate, and residual monomers of the complex acrylate mixtures.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Numerical simulation of the dynamics of a liquid crystal in the case of plane strain using GPUs

Parallel computational algorithm is worked out for numerical implementation of two-dimensional dynamic model of a liquid crystal, which takes into account the mutual influence of three physical effects – transfer of acoustic energy due to translational motion, viscoelastic rotation of the particles under the action of tangential stresses, anisotropic thermal expansion and compression. The algorithm is based on the Godunov gap decay method, the Ivanov scheme with controlled dissipation of energy and the splitting method with respect to spatial variables. The CUDA technology for computer systems with graphic accelerators is used. Results of computations demonstrating the efficiency of proposed method and algorithm are represented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optimization of relativistic backward wave oscillator with non-uniform slow wave structure and a resonant reflector

This letter optimizes synchronously 18 parameters of a relativistic backward wave oscillator with non-uniform slow wave structure (SWS) and a resonant reflector by using the parallel genetic algorithms and particle-in-cell simulation. The optimization results show that the generation efficiency of microwave from the electron beam has increased 32% compared to that of the original device. After optimization, the electromagnetic mode propagating in the resonant changes from the original TM{sub 020} mode of reflector to higher-order TM{sub 021} mode, which has a high reflection coefficient in a broader frequency range than that of the former. The modulation of current inside the optimized device is much deeper than that in the original one. The product of the electric field and current is defined. Observing this product, it is found that the interaction of the electron beam with the electromagnetic wave in the optimized device is much stronger than that in the original device, and at the rear part of SWS of the optimized device, the electron beam dominantly gives out the energy to the electromagnetic wave, leading to the higher generation efficiency of microwave than that of the original device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Numerical simulation of nonlinear processes in a beam-plasma system

In the present paper we consider the efficiency of the electromagnetic radiation generation due to various nonlinear processes in the beam-plasma system. The beam and plasma parameters were chosen close to the parameters in the experiment on the GOL-3 facility (BINP SB RAS). The model of the collisionless plasma is described by system of the Vlasov-Maxwell equations with periodic boundary conditions. The parallel numerical algorithm is based on the particles-in-cell method (PIC) with mixed Euler-Lagrangian domain decomposition. Various scenarios of nonlinear evolution in the beam-plasma system under the influence of an external magnetic field in case of a low density beam were studied. The energy transfer from one unstable mode to the others modes was observed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Numerical simulation of photoexcited polaron states in water

We consider the dynamic polaron model of the hydrated electron state on the basis of a system of three nonlinear partial differential equations with appropriate initial and boundary conditions. A parallel numerical algorithm for the numerical solution of this system has been developed. Its effectiveness has been tested on a few multi-processor systems. A numerical simulation of the polaron states formation in water under the action of the ultraviolet range laser irradiation has been performed. The numerical results are shown to be in a reasonable agreement with experimental data and theoretical predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Superconductivity and nematic fluctuations in a model of doped FeSe monolayers: Determinant quantum Monte Carlo study

In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, highly doped FeSe reverses the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To investigate this phenomenon, we study a minimal electronic model of FeSe, with interactions that enhance nematic fluctuations. This model is sign problem free, and is simulated using determinant quantum Monte Carlo (DQMC). We developed a DQMC algorithm with parallel tempering, which proves to be an efficient source of global updates and allows us to access the region of strong interactions. Over a wide range of intermediate couplings, we observe superconductivity with an extended s-wave order parameter, along with enhanced, but short-ranged, q=(0,0) ferro-orbital (nematic) order. These results are consistent with approximate weak-coupling treatments that predict that nematic fluctuations lead to superconducting pairing. Surprisingly, in the parameter range under study, we do not observe nematic long-range order. Furthermore, at stronger coupling an unusual insulating phase with q=(π,π) antiferro -orbital order appears, which is missed by weak-coupling approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Insight into 3D micro-CT data: exploring segmentation algorithms through performance metrics

Three-dimensional (3D) micro-tomography (µ-CT) has proven to be an important imaging modality in industry and scientific domains. Understanding the properties of material structure and behavior has produced many scientific advances. An important component of the 3D µ-CT pipeline is image partitioning (or image segmentation), a step that is used to separate various phases or components in an image. Image partitioning schemes require specific rules for different scientific fields, but a common strategy consists of devising metrics to quantify performance and accuracy. The present article proposes a set of protocols to systematically analyze and compare the results of unsupervised classification methods used for segmentation of synchrotron-based data. Additionally, the proposed dataflow for Materials Segmentation and Metrics (MSM) provides 3D micro-tomography image segmentation algorithms, such as statistical region merging (SRM), k-means algorithm and parallel Markov random field (PMRF), while offering different metrics to evaluate segmentation quality, confidence and conformity with standards. Both experimental and synthetic data are assessed, illustrating quantitative results through the MSM dashboard, which can return sample information such as media porosity and permeability. The main contributions of this work are: (i) to deliver tools to improve material design and quality control; (ii) to provide datasets for benchmarking and reproducibility; (iii) to yield good practices in the absence of standards or ground-truth for ceramic composite analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Trust: Triangle Counting Reloaded on GPUs

Triangle counting is a building block for a wide range of graph applications. Here, traditional wisdom suggests that i) hashing is not suitable for triangle counting, ii) edge-centric triangle counting beats vertex-centric design, and iii) communication-free and workload balanced graph partitioning is a grand challenge for triangle counting. On the contrary, we advocate that i) hashing can help the key operations for scalable triangle counting on Graphics Processing Units (GPUs), i.e., list intersection and graph partitioning, ii) vertex-centric option reduces both hash table construction cost and memory consumption, which is limited on GPUs. In addition, iii) we exploit graph and workload collaborative, and hash-based 2D partitioning to scale vertex-centric triangle counting over 1,000 GPUs with sustained scalability. In this work, we present TRUST, which performs triangle counting with the hash operation and vertex-centric paradigm. To the best of our knowledge, TRUST is the first work that achieves over one trillion Traversed Edges Per Second (TEPS) rate for triangle counting.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Improving I/O Performance for Exascale Applications through Online Data Layout Reorganization

The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based on particle-mesh methods and use advanced algorithms, especially dynamic load-balancing and mesh-refinement, to achieve high performance on Exascale machines. Yet, as such algorithms improve parallel application efficiency, they raise new challenges for I/O logic due to their irregular and dynamic data distributions. Thus, while the enormous data rates of Exascale simulations already challenge existing file system write strategies, the need for efficient read and processing of generated data introduces additional constraints on the data layout strategies that can be used when writing data to secondary storage. We review these I/O challenges and introduce two online data layout reorganization approaches for achieving good tradeoffs between read and write performance. We demonstrate the benefits of using these two approaches for the ECP particle-in-cell simulation WarpX, which serves as a motif for a large class of important Exascale applications. Here, we show that by understanding application I/O patterns and carefully designing data layouts we can increase read performance by more than 80 percent.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Topology Control for Load Shed Recovery

This paper introduces load shed recovery actions for transmission networks by presenting the dc optimal load shed recovery with transmission switching model (DCOLSR-TS). The model seeks to reduce the amount of load shed, which may result due to transmission line and/or generator contingencies, by modifying the bulk power system topology. Since solving DCOLSR-TS is computationally difficult, the current work also develops a heuristic (MIP-H), which improves the system topology while specifying the required sequence of switching operations. Experimental results on a list of N-1 and N-2 critical contingencies of the IEEE 118-bus test case demonstrate the advantages of utilizing MIP-H for both on-line load shed recovery and recurring contingency-response analysis. This is reinforced by the introduction of a parallelized version of the heuristic (Par-MIP-H), which solves the list of critical contingencies close to 5x faster than MIP-H with 8 cores and up to 14x faster with increased computational resources. The current work also tests MIP-H on a real-life, large-scale network in order to measure the computational performance of this tool on a real-world implementation.

24 POWER TRANSMISSION AND DISTRIBUTION↗