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Results for “Massively Parallel Implementation”

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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space approach is used to partition large configuration interaction (CI) vectors and generate a sufficient number of batches that can be distributed to the available cores. Massively parallel CI calculations with large active spaces can be performed. The new parallel MCSCF implementation is tested for the chromium trimer and for an active space of 20 electrons in 20 orbitals, which can now routinely be performed. Unprecedented CI calculations with an active space of 22 electrons in 22 orbitals for the pentacene systems were performed and a single CI iteration calculation with an active space of 24 electrons in 24 orbitals for the chromium tetramer was possible. In conclusion, the chromium tetramer corresponds to a CI expansion of one trillion Slater determinants (914 058 513 424) and is the largest conventional CI calculation attempted up to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

TU-EF-304-03: 4D Monte Carlo Robustness Test for Proton Therapy

Purpose: Breathing motion and approximate dose calculation engines may increase proton range uncertainties. We address these two issues using a comprehensive 4D robustness evaluation tool based on an efficient Monte Carlo (MC) engine, which can simulate breathing with no significant increase in computation time. Methods: To assess the robustness of the treatment plan, multiple scenarios of uncertainties are simulated, taking into account the systematic and random setup errors, range uncertainties, and organ motion. Our fast MC dose engine, called MCsquare, implements optimized models on a massively-parallel computation architecture and allows us to accurately simulate a scenario in less than one minute. The deviations of the uncertainty scenarios are then reported on a DVH-band and compared to the nominal plan.The robustness evaluation tool is illustrated in a lung case by comparing three 60Gy treatment plans. First, a plan is optimized on a PTV obtained by extending the CTV with an 8mm margin, in order to take into account systematic geometrical uncertainties, like in our current practice in radiotherapy. No specific strategy is employed to correct for tumor and organ motions. The second plan involves a PTV generated from the ITV, which encompasses the tumor volume in all breathing phases. The last plan results from robust optimization performed on the ITV, with robustness parameters of 3% for tissue density and 8 mm for positioning errors. Results: The robustness test revealed that the first two plans could not properly cover the target in the presence of uncertainties. CTV-coverage (D95) in the three plans ranged respectively between 39.4–55.5Gy, 50.2–57.5Gy, and 55.1–58.6Gy. Conclusion: A realistic robustness verification tool based on a fast MC dose engine has been developed. This test is essential to assess the quality of proton therapy plan and very useful to study various planning strategies for mobile tumors. This work is partly funded by IBA (Louvain-la-Neuve, Belgium)

60 APPLIED LIFE SCIENCES↗
NASA NTRS1987

Report from the MPP Working Group to the NASA Associate Administrator for Space Science and Applications

NASA's Office of Space Science and Applications (OSSA) gave a select group of scientists the opportunity to test and implement their computational algorithms on the Massively Parallel Processor (MPP) located at Goddard Space Flight Center, beginning in late 1985. One year later, the Working Group presented its report, which addressed the following: algorithms, programming languages, architecture, programming environments, the way theory relates, and performance measured. The findings point to a number of demonstrated computational techniques for which the MPP architecture is ideally suited. For example, besides executing much faster on the MPP than on conventional computers, systolic VLSI simulation (where distances are short), lattice simulation, neural network simulation, and image problems were found to be easier to program on the MPP's architecture than on a CYBER 205 or even a VAX. The report also makes technical recommendations covering all aspects of MPP use, and recommendations concerning the future of the MPP and machines based on similar architectures, expansion of the Working Group, and study of the role of future parallel processors for space station, EOS, and the Great Observatories era.

Fischer, James R.↗
NASA NTRS1993

Data fusion with artificial neural networks (ANN) for classification of earth surface from microwave satellite measurements

A data fusion system with artificial neural networks (ANN) is used for fast and accurate classification of five earth surface conditions and surface changes, based on seven SSMI multichannel microwave satellite measurements. The measurements include brightness temperatures at 19, 22, 37, and 85 GHz at both H and V polarizations (only V at 22 GHz). The seven channel measurements are processed through a convolution computation such that all measurements are located at same grid. Five surface classes including non-scattering surface, precipitation over land, over ocean, snow, and desert are identified from ground-truth observations. The system processes sensory data in three consecutive phases: (1) pre-processing to extract feature vectors and enhance separability among detected classes; (2) preliminary classification of Earth surface patterns using two separate and parallely acting classifiers: back-propagation neural network and binary decision tree classifiers; and (3) data fusion of results from preliminary classifiers to obtain the optimal performance in overall classification. Both the binary decision tree classifier and the fusion processing centers are implemented by neural network architectures. The fusion system configuration is a hierarchical neural network architecture, in which each functional neural net will handle different processing phases in a pipelined fashion. There is a total of around 13,500 samples for this analysis, of which 4 percent are used as the training set and 96 percent as the testing set. After training, this classification system is able to bring up the detection accuracy to 94 percent compared with 88 percent for back-propagation artificial neural networks and 80 percent for binary decision tree classifiers. The neural network data fusion classification is currently under progress to be integrated in an image processing system at NOAA and to be implemented in a prototype of a massively parallel and dynamically reconfigurable Modular Neural Ring (MNR).

Lure, Y. M. Fleming↗
NASA NTRS1994

Data-parallel lower-upper relaxation method for reacting flows

The implicit lower-upper symmetric Gauss-Seidel (LU-SGS) method of Yoon and Jameson is modified for use on massively parallel computers. The method has been implemented on the Thinking Machines CM-5 and the MasPar MP-1 and MP-2, where large percentages of the theoretical peak floating point performance are obtained. It is shown that the new data-parallel LU relaxation method has better convergence properties than the original method for two different inviscid compressible flow simulations. The convergence is also improved for five-species reacting air computations. The performance of the method on various partitions of the CM-5 and on the MasPar computers is discussed. The new method shows promise for the efficient simulation of very large perfect gas and reacting flows.

Candler, Graham V.↗
DOE OSTI2016

Preparatory Verification of a New Monte Carlo Code cosRMC based on VERA Core Physics Benchmark

To promote nuclear power plant system design and simulation software self-reliance development, DOE of China approved a R and D key project to develop an integrated engine for pressurized water reactor core and system design and analysis, referred as COSINE hereafter. The scope of this code package includes reactor physics, thermal hydraulics, safety analysis, severe accidents, probability safety assessment and etc. Many universities, research institutes and nuclear related corporations in China are involved in the code development, among which the State Nuclear Power Software Development Center (SNPSDC) plays the leading role. With the requirement of accurate three-dimensional modeling of the advanced, special or new complex core in reactor neutronics and shielding analysis, Monte Carlo method is becoming a more powerful tool for reactor analysis. Thus, a new Monte Carlo transport code named cosRMC (abbreviation for COSINE Reactor Monte Carlo) has been developed jointly by SNPSDC and Department of Engineering Physics, Tsinghua University, the main developer of RMC code. The cosRMC now has many functions as criticality calculation, fixed-source calculation, burnup calculation, and etc. Some techniques for geometry treatment, new burnup algorithm, source convergence acceleration, massive tally and parallel calculation have been implemented in cosRMC to improve the efficiency. In order to ensure its reliability, several types of V and V work have been and are being carried out for cosRMC. In this paper, some preparatory verification results based on VERA Core Physics Benchmark are presented. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1992

The design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a 3D unstructured-grid Euler-solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data-structure has been adopted, and a number of optimizations have been devised and implemented in order to accelerate the parallel computational rates. The implementation is carried out by creating a set of software tools, which ease the implementation of computational problems on parallel architecture machines by relieving the user of the low-level machine specific issues. The quantitative effect of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of three performance improvement. The overall solution efficiency is compared with that obtained on the CRAY-YMP vector supercomputer.

Das, R.↗
NASA NTRS1988

Stochastic simulation of charged particle transport on the massively parallel processor

Computations of cosmic-ray transport based upon finite-difference methods are afflicted by instabilities, inaccuracies, and artifacts. To avoid these problems, researchers developed a Monte Carlo formulation which is closely related not only to the finite-difference formulation, but also to the underlying physics of transport phenomena. Implementations of this approach are currently running on the Massively Parallel Processor at Goddard Space Flight Center, whose enormous computing power overcomes the poor statistical accuracy that usually limits the use of stochastic methods. These simulations have progressed to a stage where they provide a useful and realistic picture of solar energetic particle propagation in interplanetary space.

Earl, James A.↗
DOE OSTI2022

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.

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

A performance analysis of ensemble averaging for high fidelity turbulence simulations at the strong scaling limit

We analyze the potential performance benefits of estimating expected quantities in large eddy simulations of turbulent flows using true ensembles rather than ergodic time averaging. Multiple realizations of the same flow are simulated in parallel, using slightly perturbed initial conditions to create unique instantaneous evolutions of the flow field. Each realization is then used to calculate statistical quantities. Provided each instance is sufficiently de-correlated, this approach potentially allows considerable reduction in the time to solution beyond the strong scaling limit for a given accuracy. This study focuses on the theory and implementation of the methodology in Nek5000, a massively parallel open-source spectral element code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

Coupled Monte Carlo Probability Density Function/ SPRAY/CFD Code Developed for Modeling Gas-Turbine Combustor Flows

The success of any solution methodology for studying gas-turbine combustor flows depends a great deal on how well it can model various complex, rate-controlling processes associated with turbulent transport, mixing, chemical kinetics, evaporation and spreading rates of the spray, convective and radiative heat transfer, and other phenomena. These phenomena often strongly interact with each other at disparate time and length scales. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and evaporation in many practical combustion devices. Turbulence manifests its influence in a diffusion flame in several forms depending on how turbulence interacts with various flame scales. These forms range from the so-called wrinkled, or stretched, flamelets regime, to the distributed combustion regime. Conventional turbulence closure models have difficulty in treating highly nonlinear reaction rates. A solution procedure based on the joint composition probability density function (PDF) approach holds the promise of modeling various important combustion phenomena relevant to practical combustion devices such as extinction, blowoff limits, and emissions predictions because it can handle the nonlinear chemical reaction rates without any approximation. In this approach, mean and turbulence gas-phase velocity fields are determined from a standard turbulence model; the joint composition field of species and enthalpy are determined from the solution of a modeled PDF transport equation; and a Lagrangian-based dilute spray model is used for the liquid-phase representation with appropriate consideration of the exchanges of mass, momentum, and energy between the two phases. The PDF transport equation is solved by a Monte Carlo method, and existing state-of-the-art numerical representations are used to solve the mean gasphase velocity and turbulence fields together with the liquid-phase equations. The joint composition PDF approach was extended in our previous work to the study of compressible reacting flows. The application of this method to several supersonic diffusion flames associated with scramjet combustor flow fields provided favorable comparisons with the available experimental data. A further extension of this approach to spray flames, three-dimensional computations, and parallel computing was reported in a recent paper. The recently developed PDF/SPRAY/computational fluid dynamics (CFD) module combines the novelty of the joint composition PDF approach with the ability to run on parallel architectures. This algorithm was implemented on the NASA Lewis Research Center's Cray T3D, a massively parallel computer with an aggregate of 64 processor elements. The calculation procedure was applied to predict the flow properties of both open and confined swirl-stabilized spray flames.

Source record↗
NASA NTRS1992

The design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a three-dimensional unstructured grid Euler-solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented in order to accelerate the parallel communication rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effect of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of three performance improvement. The overall solution efficiency is compared with that obtained on the CRAY-YMP vector supercomputer.

Das, R.↗
NASA NTRS1994

Design and implementation of a parallel unstructured Euler solver using software primitives

This paper is concerned with the implementation of a three-dimensional unstructured-grid Euler solver on massively parallel distributed-memory computer architectures. The goal is to minimize solution time by achieving high computational rates with a numerically efficient algorithm. An unstructured multigrid algorithm with an edge-based data structure has been adopted, and a number of optimizations have been devised and implemented to accelerate the parallel computational rates. The implementation is carried out by creating a set of software tools, which provide an interface between the parallelization issues and the sequential code, while providing a basis for future automatic run-time compilation support. Large practical unstructured grid problems are solved on the Intel iPSC/860 hypercube and Intel Touchstone Delta machine. The quantitative effects of the various optimizations are demonstrated, and we show that the combined effect of these optimizations leads to roughly a factor of 3 performance improvement. The overall solution efficiency is compared with that obtained on the Cray Y-MP vector supercomputer.

Das, R.↗
NASA NTRS1993

Efficient, massively parallel eigenvalue computation

In numerical simulations of disordered electronic systems, one of the most common approaches is to diagonalize random Hamiltonian matrices and to study the eigenvalues and eigenfunctions of a single electron in the presence of a random potential. An effort to implement a matrix diagonalization routine for real symmetric dense matrices on massively parallel SIMD computers, the Maspar MP-1 and MP-2 systems, is described. Results of numerical tests and timings are also presented.

Huo, Yan↗
DOE OSTI2018

Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B

The purpose of this CRADA project is to develop and implement a large-scale molecular dynamics model for floppy molecules with long-ranged interaction on massively parallel supercomputers and accelerate the use of parallel supercomputers within the biomolecular and polymer industries. Within three years of the project, the partners will: create a new molecular dynamics computer simulation code (LAMMPS) from existing codes at SAndia National Laboratory-Albuquerque (SNL-A) and Lawrence Livermore National Laboratory (LLNL) and new algorithms and code developed during the CRADA project; design the resulting code to optimally use the emerging generation of massively parallel supercomputers; and apply the code to the solution of biomolecular problem suggested by Bristol-Myers Squibb (BMS) and polymer problems suggested by DuPont.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Massively parallel Monte Carlo for many-particle simulations on GPUs

Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little attention because of the inherent serial nature of the statistical sampling. In this paper, we present a massively parallel method that obeys detailed balance and implement it for a system of hard disks on the GPU. We reproduce results of serial high-precision Monte Carlo runs to verify the method. This is a good test case because the hard disk equation of state over the range where the liquid transforms into the solid is particularly sensitive to small deviations away from the balance conditions. On a Tesla K20, our GPU implementation executes over one billion trial moves per second, which is 148 times faster than on a single Intel Xeon E5540 CPU core, enables 27 times better performance per dollar, and cuts energy usage by a factor of 13. With this improved performance we are able to calculate the equation of state for systems of up to one million hard disks. These large system sizes are required in order to probe the nature of the melting transition, which has been debated for the last forty years. In this paper we present the details of our computational method, and discuss the thermodynamics of hard disks separately in a companion paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Quantum vacuum processes in the extremely intense light of relativistic plasma mirror sources

Abstract The advent of petawatt-class laser systems allows generating electromagnetic fields of unprecedented strength in a controlled environment, driving increasingly more efforts to probe yet unobserved processes through their interaction with the quantum vacuum. Still, the lowest intensity scale governing these effects lies orders of magnitude beyond foreseen capabilities, so that such endeavor is expected to remain extremely challenging. In recent years, however, plasma mirrors have emerged as a promising bridge across this gap, by enabling the conversion of intense infrared laser pulses into coherently focused Doppler harmonic beams lying in the X-UV range. In this work, we present predictions on the quantum vacuum signatures produced when such beams are focused to intensities between 10 24 and 10 28 W cm −2 , specifically photon–photon scattering and electron–positron pair creation. These signatures are computed via the stimulated vacuum formalism, combined with a model of perfectly focused beam built from PIC-generated harmonics spectra, and implemented on state-of-the-art massively parallel numerical tools. In view of identifying experimentally favorable configurations, we also consider the coupling of the focused harmonic beam with an auxiliary optical beam, and provide comparison with other established schemes. Our results show that a single coherently focused harmonic beam can produce as much scattered photons as two infrared pulses in head-on collision, and confirm that the coupling of the harmonic beam to an auxiliary beam gives rise to significant levels of inelastic scattering, and hence holds the potential to strongly improve the attainable signal to noise ratios in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗