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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Performance Assessment of OVERFLOW on Distributed Computing Environment

The aerodynamic computer code, OVERFLOW, with a multi-zone overset grid feature, has been parallelized to enhance its performance on distributed and shared memory paradigms. Practical application benchmarks have been set to assess the efficiency of code's parallelism on high-performance architectures. The code's performance has also been experimented with in the context of the distributed computing paradigm on distant computer resources using the Information Power Grid (IPG) toolkit, Globus. Two parallel versions of the code, namely OVERFLOW-MPI and -MLP, have developed around the natural coarse grained parallelism inherent in a multi-zonal domain decomposition paradigm. The algorithm invokes a strategy that forms a number of groups, each consisting of a zone, a cluster of zones and/or a partition of a large zone. Each group can be thought of as a process with one or multithreads assigned to it and that all groups run in parallel. The -MPI version of the code uses explicit message-passing based on the standard MPI library for sending and receiving interzonal boundary data across processors. The -MLP version employs no message-passing paradigm; the boundary data is transferred through the shared memory. The -MPI code is suited for both distributed and shared memory architectures, while the -MLP code can only be used on shared memory platforms. The IPG applications are implemented by the -MPI code using the Globus toolkit. While a computational task is distributed across multiple computer resources, the parallelism can be explored on each resource alone. Performance studies are achieved with some practical aerodynamic problems with complex geometries, consisting of 2.5 up to 33 million grid points and a large number of zonal blocks. The computations were executed primarily on SGI Origin 2000 multiprocessors and on the Cray T3E. OVERFLOW's IPG applications are carried out on NASA homogeneous metacomputing machines located at three sites, Ames, Langley and Glenn. Plans for the future will exploit the distributed parallel computing capability on various homogeneous and heterogeneous resources and large scale benchmarks. Alternative IPG toolkits will be used along with sophisticated zonal grouping strategies to minimize the communication time across the computer resources.

Djomehri, M. Jahed↗
NASA NTRS2005

System for Processing Coded OFDM Under Doppler and Fading

An advanced communication system has been proposed for transmitting and receiving coded digital data conveyed as a form of quadrature amplitude modulation (QAM) on orthogonal frequency-division multiplexing (OFDM) signals in the presence of such adverse propagation-channel effects as large dynamic Doppler shifts and frequency-selective multipath fading. Such adverse channel effects are typical of data communications between mobile units or between mobile and stationary units (e.g., telemetric transmissions from aircraft to ground stations). The proposed system incorporates novel signal processing techniques intended to reduce the losses associated with adverse channel effects while maintaining compatibility with the high-speed physical layer specifications defined for wireless local area networks (LANs) as the standard 802.11a of the Institute of Electrical and Electronics Engineers (IEEE 802.11a). OFDM is a multi-carrier modulation technique that is widely used for wireless transmission of data in LANs and in metropolitan area networks (MANs). OFDM has been adopted in IEEE 802.11a and some other industry standards because it affords robust performance under frequency-selective fading. However, its intrinsic frequency-diversity feature is highly sensitive to synchronization errors; this sensitivity poses a challenge to preserve coherence between the component subcarriers of an OFDM system in order to avoid intercarrier interference in the presence of large dynamic Doppler shifts as well as frequency-selective fading. As a result, heretofore, the use of OFDM has been limited primarily to applications involving small or zero Doppler shifts. The proposed system includes a digital coherent OFDM communication system that would utilize enhanced 802.1la-compatible signal-processing algorithms to overcome effects of frequency-selective fading and large dynamic Doppler shifts. The overall transceiver design would implement a two-frequency-channel architecture (see figure) that would afford frequency diversity for reducing the adverse effects of multipath fading. By using parallel concatenated convolutional codes (also known as Turbo codes) across the dual-channel and advanced OFDM signal processing within each channel, the proposed system is intended to achieve at least an order of magnitude improvement in received signal-to-noise ratio under adverse channel effects while preserving spectral efficiency.

Tsou, Haiping↗
NASA NTRS1999

Visualization Co-Processing of a CFD Simulation

OVERFLOW, a widely used CFD simulation code, is combined with a visualization system, pV3, to experiment with an environment for simulation/visualization co-processing on a SGI Origin 2000 computer(O2K) system. The shared memory version of the solver is used with the O2K 'pfa' preprocessor invoked to automatically discover parallelism in the source code. No other explicit parallelism is enabled. In order to study the scaling and performance of the visualization co-processing system, sample runs are made with different processor groups in the range of 1 to 254 processors. The data exchange between the visualization system and the simulation system is rapid enough for user interactivity when the problem size is small. This shared memory version of OVERFLOW, with minimal parallelization, does not scale well to an increasing number of available processors. The visualization task takes about 18 to 30% of the total processing time and does not appear to be a major contributor to the poor scaling. Improper load balancing and inter-processor communication overhead are contributors to this poor performance. Work is in progress which is aimed at obtaining improved parallel performance of the solver and removing the limitations of serial data transfer to pV3 by examining various parallelization/communication strategies, including the use of the explicit message passing.

Vaziri, Arsi↗
DOE OSTI2022

Modelling of edge plasma dynamics with active wall boundary conditions

A self-consistent 2D model is presented for transport in boundary plasma and plasma-facing material walls. Plasma dynamics in the domain is represented by a 2D collisional plasma fluid model in the edge-plasma code UEDGE, and transport of hydrogen and heat in the wall is represented by a system of reaction–diffusion equations in the 1D wall code FACE. To account for variation of parameters along the wall, in the coupled model multiple instances of the FACE code run in parallel. Here, the coupled model provides a tool for investigating a range of dynamic plasma–material interactions phenomena in 2D. For demonstration of its capability, one application of particular interest is the role of active wall in tokamak strike point sweeping proposed for mitigation of divertor heat loads. In the present study, the coupled calculations are applied to investigation of the impact of heat and hydrogen transport in the material wall on the divertor plasma and target heat load during sweeping of the target strike point for parameters of a high-power tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

A GPU-accelerated package for simulation of flow in nanoporous source rocks with many-body dissipative particle dynamics

Mesoscopic simulations of hydrocarbon flow in source shales are concerning, in part due to the heterogeneous shale pores with sizes ranging from a few nanometers to a few micrometers. Additionally, the sub-continuum fluid–fluid and fluid–solid interactions in nano- to micro-scale shale pores, which are physically and chemically sophisticated, must be captured. To address those challenges, we present a GPU-accelerated package for simulation of flow in nano- to micro-pore networks with a many-body dissipative particle dynamics (mDPD) mesoscale model. Based on a fully distributed parallel paradigm, the code offloads all intensive workloads on GPUs. Other advancements, such as smart particle packing and no-slip boundary condition in complex pore geometries, are also implemented for the construction and the simulation of the realistic shale pores from 3D nanometer-resolution stack images. Our code is validated for accuracy and compared against the CPU counterpart for speedup. In our benchmark tests, the code delivers nearly perfect strong scaling and weak scaling (with up to 512 million particles) on up to 512 K20X GPUs on Oak Ridge National Laboratory’s (ORNL) Titan supercomputer. Moreover, a single-GPU benchmark on ORNL’s SummitDev and IBM’s AC922 suggests that the host-to-device NVLink can boost performance over PCIe by a remarkable 40%. Lastly, we demonstrate, through a flow simulation in realistic shale pores, that the CPU counterpart requires 840 Power9 cores to rival the performance delivered by our package with four V100 GPUs on ORNL’s Summit architecture. This simulation package enables quick-turnaround and high-throughput mesoscopic numerical simulations for exploring complex flow phenomena in nano- to micro-porous rocks with realistic pore geometries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Dataset of simulated vibrational density of states and X-ray diffraction profiles of mechanically deformed and disordered atomic structures in Gold, Iron, Magnesium, and Silicon

This dataset is comprised of a library of atomistic structure files and corresponding X-ray diffraction (XRD) profiles and vibrational density of states (VDoS) profiles for bulk single crystal silicon (Si), gold (Au), magnesium (Mg), and iron (Fe) with and without disorder introduced into the atomic structure and with and without mechanical loading. Included with the atomistic structure files are descriptor files that measure the stress state, phase fractions, and dislocation content of the microstructures. All data was generated via molecular dynamics or molecular statics simulations using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. This dataset can inform the understanding of how local or global changes to a materials microstructure can alter their spectroscopic and diffraction behavior across a variety of initial structure types (cubic diamond, face-centered cubic (FCC), hexagonal close-packed (HCP), and body-centered cubic (BCC) for Si, Au, Mg, and Fe, respectively) and overlapping changes to the microstructure (i.e., both disorder insertion and mechanical loading).

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Inhomogeneous reionization models in cosmological hydrodynamical simulations

ABSTRACT In this work we present a new hybrid method to simulate the thermal effects of reionization in cosmological hydrodynamical simulations. The method improves upon the standard approach used in simulations of the intergalactic medium (IGM) and galaxy formation without a significant increase in the computational cost, thereby allowing for efficient exploration of the parameter space. The method uses a small set of phenomenological input parameters, and combines a seminumerical reionization model to solve for the topology of reionization with an approximate model of how reionization heats the IGM, using the massively parallel Nyx hydrodynamics code which is specifically designed to solve for the structure of diffuse IGM gas. We have produced several medium-scale, high-resolution simulations (20483, Lbox = 40 Mpc h−1) with various instantaneous and inhomogeneous ${\rm H \,{\small I}}$ reionization models that use this new methodology. We study the IGM thermal properties of these models and find that large-scale temperature fluctuations extend well beyond the end of reionization. By analysing the 1D flux power spectrum of these models, we find up to ${\sim } 50{{\ \rm per\ cent}}$ differences in the large-scale properties (low modes, k ≲ 0.01 s km−1) of the post-reionization power spectrum as a result of the thermal fluctuations. We show that these differences could allow one to distinguish between different reionization scenarios with existing Lyα forest measurements. Finally, we explore the differences in the small-scale cut-off of the power spectrum, finding that, for the same heat input, models show very good agreement provided that the reionization redshift of the instantaneous reionization model occurs at the midpoint of the inhomogeneous model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

kokkosSZ (kSZ) A Portable Cellerator Implementation of SZ using Kokkos Programming Model

kSZ is a Kokkos-based implementation of the world-widely used SZ lossy compressor. We use Kokkos because it provides abstractions for both parallel execution of code and data management, which can be used to support portable implementation across different accelerator technologies. Kokkos can support OpenMP/OpenMPTarget, oneAPI, Pthreads, and CUDA as backend programming models.

ECP↗
DOE OSTI2022

ML-PSA

The computer code uses a parallel simulated annealing framework with embedded machine learning components to solve multi-constrained optimization problems. The software automatically balances the execution of low and high fidelity physics models within the optimization procedure. The low fidelity model is used to rapidly explore the design space while the high fidelity physics model is executed sparingly to account for complex design constraints that are not resolved by the quickly executing low fidelity model.

Gurecky, William↗
DOE OSTI2022

gismo-cloud-deployment

Tools for executing time-consuming tasks with developer-defined custom code blocks in parallel on the AWS EKS platform.

Leu, Jimmy↗
DOE OSTI2019

PRIMA-X - Performance Retargeting of Instrumentation, Measurement, and Analysis Technologies for Exascale Computing

The PRIMA-X (Performance Retargeting of Instrumentation, Measurement, and Analysis Technologies for Exascale Computing) project is the successor of the DOE PRIMA (Performance Refactoring of Instrumentation, Measurement, and Analysis Technologies for Petascale Computing) project, which addressed the challenge of creating a core measurement infrastructure that would serve as a common platform for both integrating leading parallel performance systems (notably TAU and Scalasca) and developing next-generation scalable performance tools. The PRIMA-X project shifts the focus away from refactorization of robust performance tools towards a re-targeting of the parallel performance measurement and analysis architecture for extreme scales. The massive concurrency, asynchronous execution dynamics, hardware heterogeneity, and multi-objective prerequisites (performance, power, resilience) that identify exascale systems introduce fundamental constraints on the ability to carry forward existing performance methodologies. In particular, there must be a deemphasis of per-thread observation techniques to significantly reduce the otherwise unsustainable flood of redundant performance data. Instead, it will be necessary to assimilate multi-level resource observations into macroscopic performance views, from which resilient performance metrics can be attributed to the computational features of the application. This requires a scalable framework for node-level and system-wide monitoring and runtime analyses of dynamic performance information. Also, the interest in optimizing parallelism parameters with respect to performance and energy drives the integration of tool capabilities in the exascale environment further. Initially, PRIMA-X was a collaborative project between the University of Oregon (lead institution) and the German Research School for Simulation Sciences (GRS). Because Prof. Wolf, the PI at GRS, accepted a position as full professor at Technische Universitaet Darmstadt (TU Darmstadt) starting February 1st, 2015, the work of GRS was continued at TU Darmstadt. This report covers the work at TU Darmstadt after the transition. The first main accomplishment of TU Darmstadt is the development of different techniques to aggregate performance data on the level of threads. TU Darmstadt evaluated different schemes designed at GRS during the first phase of this project and integrated them into Score-P, a widely used performance measurement framework for HPC applications. The second main accomplishment is a substantial increase of Score-P’s scalability, achieved by improving its internal representation of the underlying system. Third, we extended our performance-modeling tool Extra-P to automatically create models with more than one input parameter (e.g., process count and input size), which was previously impossible. These models allow the performance behavior of an application to be extrapolated to larger machines. Specific applications of the new multi-parameter capability realized in this project include modeling the isoefficiency function of task-based applications and a novel co-design methodology. Further extensions of Extra-P comprise online modeling functionality, automatic refinement of the model search space, and segmented performance modeling. Further contributions include new locality metrics for both shared- and distributed-memory applications, a new way of measuring the impact of inter-application inference on the execution time of an application, and finally an automatic method that selects appropriate OpenMP constructs for the parallelization of sequential code and classifies the affected variables based on their sharing semantics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Transient and Steady-State Inverse Problems in Sierra/Aria

Inverse problems arise in a wide range of applications, whenever unknown model parameters cannot be measured directly. Instead, the unknown parameters are estimated using experimental data and forward simulations. Thermal inverse problems, such as material characterization problems, are often large-scale and transient. Therefore, they require intrusive adjoint-based gradient implementations in order to be solved efficiently. The capability to solve large-scale transient thermal inverse problems using an adjoint-based approach was recently implemented in SNL Sierra Mechanics, a massively parallel capable multiphysics code suite. This report outlines the theory, optimization formulation, and path taken to implement thermal inverse capabilities in Sierra within a unit test framework. The capability utilizes Sierra/Aria and Sierra/Fuego data structures, the Rapid Optimization Library, and an interface to the Sierra/InverseOpt library. The existing Sierra/Aria time integrator is leveraged to implement a time-dependent adjoint solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A New Capability of E4D For 3D Parallel Joint Inversion of DC Resistivity And Traveltime Data on Unstructured Mesh

A major challenge in interpreting geophysical data is how to derive consistent three-dimensional (3D) earth models of different physical properties from spatially and temporally limited measurements. Joint inversion with cross-gradient constraints is an approach to find such models by imposing structural similarities between different physical parameters. We have developed a parallel distributed-memory joint inversion code for direct-current (DC) resistivity and traveltime data using the cross-gradient constraint on unstructured mesh. The code utilizes existing E4D framework for parallel forward simulation, distributed storage and computation of the Jacobian matrix of forward operator, and parallel execution of matrix-vector multiplication during inversion. Besides, the joint inversion is solved by nonlinear conjugate gradient algorithm parallelized for DC resistivity and traveltime data. The joint inversion capability of E4D was tested using synthetic data from cross-borehole DC resistivity and traveltime data. The results indicate that the shape and size of the anomalies from the joint inversion are more reliable than those from separate inversions.

58 GEOSCIENCES↗
DOE OSTI2022

Beam Dynamics Simulations of Transient Beam Loading Effects in the 10GeV EIC Electron Storage Ring

We report on beam dynamics studies of transient beam loading effects in the 10 GeV EIC electron storage ring [1]. The studies are carried out with time-dependent Vlasov-Fokker-Planck simulations performed with the parallel, particle tracking code SPACE [2], which allows to follow self-consistently the dynamics of h bunches, where h in the number of RF buckets, in arbitrary multi-bunch configurations. The specific goal of the numerical simulations is to determine stable RF cavity settings under heavy beam loading. We also study the option to operate with a passive, third-harmonic cavity (3HC) system for bunch lengthening, addressing both stability and the performance limitation due to a gap in the uniform filling pattern for ion clearing.

43 PARTICLE ACCELERATORS↗
NASA NTRS1993

A class of hybrid finite element methods for electromagnetics: A review

Integral equation methods have generally been the workhorse for antenna and scattering computations. In the case of antennas, they continue to be the prominent computational approach, but for scattering applications the requirement for large-scale computations has turned researchers' attention to near neighbor methods such as the finite element method, which has low O(N) storage requirements and is readily adaptable in modeling complex geometrical features and material inhomogeneities. In this paper, we review three hybrid finite element methods for simulating composite scatterers, conformal microstrip antennas, and finite periodic arrays. Specifically, we discuss the finite element method and its application to electromagnetic problems when combined with the boundary integral, absorbing boundary conditions, and artificial absorbers for terminating the mesh. Particular attention is given to large-scale simulations, methods, and solvers for achieving low memory requirements and code performance on parallel computing architectures.

Volakis, J. L.↗
NASA NTRS1993

Parallel computing for probabilistic fatigue analysis

This paper presents the results of Phase I research to investigate the most effective parallel processing software strategies and hardware configurations for probabilistic structural analysis. We investigate the efficiency of both shared and distributed-memory architectures via a probabilistic fatigue life analysis problem. We also present a parallel programming approach, the virtual shared-memory paradigm, that is applicable across both types of hardware. Using this approach, problems can be solved on a variety of parallel configurations, including networks of single or multiprocessor workstations. We conclude that it is possible to effectively parallelize probabilistic fatigue analysis codes; however, special strategies will be needed to achieve large-scale parallelism to keep large number of processors busy and to treat problems with the large memory requirements encountered in practice. We also conclude that distributed-memory architecture is preferable to shared-memory for achieving large scale parallelism; however, in the future, the currently emerging hybrid-memory architectures will likely be optimal.

Sues, Robert H.↗