Search NASA⌕ Search

SEARCH · Search NASA

Results for “parallel methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Iterative methods for large scale static analysis of structures on a scalable multiprocessor supercomputer

A parallel Preconditioned Conjugate Gradient (PCG) iterative solver has been developed and implemented on the iPSC-860 scalable hypercube. This new implementation makes use of the Parallel Automated Runtime Toolkit at ICASE (PARTI) primitives to efficiently program irregular communications patterns that exist in general sparse matrices and in particular in the finite element sparse stiffness matrices. The iterative PCG has been used to solve the finite element equations that result from discretizing large scale aerospace structures. In particular, the static response of the High Speed Civil Transport (HSCT) finite element model is solved on the iPSC-860.

Sobh, Nahil Atef↗
DOE OSTI2017

System and method for continuous solids slurry depressurization

A continuous slag processing system includes a rotating parallel disc pump, coupled to a motor and a brake. The rotating parallel disc pump includes opposing discs coupled to a shaft, an outlet configured to continuously receive a fluid at a first pressure, and an inlet configured to continuously discharge the fluid at a second pressure less than the first pressure. The rotating parallel disc pump is configurable in a reverse-acting pump mode and a letdown turbine mode. The motor is configured to drive the opposing discs about the shaft and against a flow of the fluid to control a difference between the first pressure and the second pressure in the reverse-acting pump mode. The brake is configured to resist rotation of the opposing discs about the shaft to control the difference between the first pressure and the second pressure in the letdown turbine mode.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Hybrid Parallelization of Adaptive MHD-Kinetic Module in Multi-Scale Fluid-Kinetic Simulation Suite

The Multi-Scale Fluid-Kinetic Simulation Suite has a computational tool set for solving partially ionized flows. In this paper we focus on recent developments of the kinetic module which solves the Boltzmann equation using the Monte-Carlo method. The module has been recently redesigned to utilize intra-node hybrid parallelization. We describe in detail the redesign process, implementation issues, and modifications made to the code. Finally, we conduct a performance analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.

beta-carotene↗
DOE OSTI2017

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

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

Chemical detection system and related methods

A chemical detection system includes a frame, an emitter coupled to the frame, and a detector coupled to the frame proximate the emitter. The system also includes a shielding system coupled to the frame and positioned at least partially between the emitter and the detector, wherein the frame positions a sensing surface of the detector in a direction substantially parallel to a plane extending along a front portion of the frame. A method of analyzing composition of a suspect object includes directing neutrons at the object, detecting gamma rays emitted from the object, and communicating spectrometer information regarding the gamma rays. The method also includes presenting a GUI to a user with a dynamic status of an ongoing neutron spectroscopy process. The dynamic status includes a present confidence for a plurality of compounds being present in the suspect object responsive to changes in the spectrometer information during the ongoing process.

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

Comprehensive sequence-flux mapping of a levoglucosan utilization pathway in E. coli

Synthetic metabolic pathways often suffer from low specific productivity, and new methods that quickly assess pathway functionality for many thousands of variants are urgently needed. Here we present an approach that enables the rapid and parallel determination of sequence effects on flux for complete gene-encoding sequences. We show that this method can be used to determine the effects of over 8000 single point mutants of a pyrolysis oil catabolic pathway implanted in Escherichia coli . Experimental sequence-function data sets predicted whether fitness-enhancing mutations to the enzyme levoglucosan kinase resulted from enhanced catalytic efficiency or enzyme stability. A structure of one design incorporating 38 mutations elucidated the structural basis of high fitness mutations. One design incorporating 15 beneficial mutations supported a 15-fold improvement in growth rate and greater than 24-fold improvement in enzyme activity relative to the starting pathway. Lastly, this technique can be extended to improve a wide variety of designed pathways.

09 BIOMASS FUELS↗
DOE OSTI2018

Scalable hierarchical PDE sampler for generating spatially correlated random fields using nonmatching meshes: Scalable hierarchical PDE sampler using nonmatching meshes

This work describes a domain embedding technique between two nonmatching meshes used for generating realizations of spatially correlated random fields with applications to large-scale sampling-based uncertainty quantification. The goal is to apply the multilevel Monte Carlo (MLMC) method for the quantification of output uncertainties of PDEs with random input coefficients on general and unstructured computational domains. We propose a highly scalable, hierarchical sampling method to generate realizations of a Gaussian random field on a given unstructured mesh by solving a reaction–diffusion PDE with a stochastic right-hand side. The stochastic PDE is discretized using the mixed finite element method on an embedded domain with a structured mesh, and then, the solution is projected onto the unstructured mesh. This work describes implementation details on how to efficiently transfer data from the structured and unstructured meshes at coarse levels, assuming that this can be done efficiently on the finest level. We investigate the efficiency and parallel scalability of the technique for the scalable generation of Gaussian random fields in three dimensions. An application of the MLMC method is presented for quantifying uncertainties of subsurface flow problems. Here, we demonstrate the scalability of the sampling method with nonmatching mesh embedding, coupled with a parallel forward model problem solver, for large-scale 3D MLMC simulations with up to 1.9·109 unknowns.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A general approach to seismic inversion with automatic differentiation

Imaging Earth structure or seismic sources from seismic data involves minimizing a target misfit function, and is commonly solved through gradient-based optimization. The adjoint-state method has been developed to compute the gradient efficiently; however, its implementation can be time-consuming and difficult. We develop a general seismic inversion framework to calculate gradients using reverse-mode automatic differentiation. The central idea is that adjoint-state methods and reverse-mode automatic differentiation are mathematically equivalent. Here, the mapping between numerical PDE simulation and deep learning allows us to build a seismic inverse modeling library, ADSeismic, based on deep learning frameworks, which supports high performance reverse-mode automatic differentiation on CPUs and GPUs. We demonstrate the performance of ADSeismic on inverse problems related to velocity model estimation, rupture imaging, earthquake location, and source time function retrieval. ADSeismic has the potential to solve a wide variety of inverse modeling applications within a unified framework.

58 GEOSCIENCES↗
DOE OSTI2020

Metastable solubility and local structure of amorphous calcium carbonate (ACC)

The properties of amorphous calcium carbonate provide the foundation for understanding mineralization of calcified skeletons but inconsistencies between studies suggest the physical picture is incomplete. This study quantifies the metastable solubility and structure of ACC produced under a series of chemical conditions. Using complementary in situ methods that quantify ACC structure (in situ PDF analysis) in parallel with chemical composition (TGA, ICP-OES), we find two short-range structures are produced that also show distinct morphological differences. Conditions with high carbonate ion concentrations stabilize a Ca-rich ACC with short-range order that is independent of Mg content. In contrast, low carbonate solutions favor Mg-rich ACC with mixed Ca- and Mg-short range order. Measurements of solubility product determined from supersaturated and undersaturated conditions find the distinctive structures are related to solution carbonate activity while solubility is primarily determined by the magnesium content of the solid. Bulk solubility is a composite that concurs with established values. The findings demonstrate the type of ACC that forms is tuned by Mg2+ and CO3-2- concentration and suggest ACC structure, not bulk composition, is a reliable indicator of intermediate phase. This chemical framework also provides a basis for interpreting apparent differences between observations of ACC in synthetic and natural systems that reconciles previous structural studies.

Mergelsberg, Sebastian T.↗
DOE OSTI2020

Fast GPU 3D diffeomorphic image registration

3D image registration is one of the most fundamental and computationally expensive operations in medical image analysis. Here, we present a mixed-precision, Gauss–Newton–Krylov solver for diffeomorphic registration of two images. Our work extends the publicly available CLAIRE library to GPU architectures. Despite the importance of image registration, only a few implementations of large deformation diffeomorphic registration packages support GPUs. Our contributions are new algorithms to significantly reduce the run time of the two main computational kernels in CLAIRE: calculation of derivatives and scattered-data interpolation. Additionally, we deploy (i) highly-optimized, mixed-precision GPU-kernels for the evaluation of scattered-data interpolation, (ii) replace Fast-Fourier-Transform (FFT)-based first-order derivatives with optimized 8th-order finite differences, and (iii) compare with state-of-the-art CPU and GPU implementations. As a highlight, we demonstrate that we can register clinical images in less than 6 s on a single NVIDIA Tesla V100. This amounts to over 20 speed-up over the current version of CLAIRE and over 30 speed-up over existing GPU implementations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Numerical investigation of the role of free-stream turbulence in boundary-layer separation

The aerodynamic performance of lifting surfaces operating at low Reynolds number conditions is impaired by laminar separation. In most cases, transition to turbulence occurs in the separated shear layer as a result of a series of strong hydrodynamic instability mechanisms. Although the understanding of these mechanisms has been significantly advanced over the past decades, key questions remain unanswered about the influence of external factors such as free-stream turbulence (FST) and others on transition and separation. The present study is driven by the need for more accurate predictions of separation and transition phenomena in ‘real world’ applications, where elevated levels of FST can play a significant role (e.g. turbomachinery). Numerical investigations have become an integral part in the effort to enhance our understanding of the intricate interactions between separation and transition. Due to the development of advanced numerical methods and the increase in the performance of supercomputers with parallel architecture, it has become feasible for low Reynolds number application ( $O(10^{5})$ ) to carry out direct numerical simulations (DNS) such that all relevant spatial and temporal scales are resolved without the use of turbulence modelling. Because the employed high-order accurate DNS are characterized by very low levels of background noise, they lend themselves to transition research where the amplification of small disturbances, sometimes even growing from numerical round-off, can be examined in great detail. When comparing results from DNS and experiment, however, it is beneficial, if not necessary, to increase the background disturbance levels in the DNS to levels that are typical for the experiment. For the current work, a numerical model that emulates a realistic free-stream turbulent environment was adapted and implemented into an existing Navier–Stokes code based on a vorticity–velocity formulation. The role FST plays in the transition process was then investigated for a laminar separation bubble forming on a flat plate. FST was shown to cause the formation of the well-known Klebanoff mode that is represented by streamwise-elongated streaks inside the boundary layer. Increasing the FST levels led to accelerated transition, a reduction in bubble size and better agreement with the experiments. Moreover, the stage of linear disturbance growth due to the inviscid shear-layer instability was found to not be ‘bypassed’.

Mechanics↗
DOE OSTI2021

Role of the X Coligands in Cyclometalated [Ni(Phbpy)X] Complexes (HPhbpy = 6-Phenyl-2,2'-bipyridine)

The coligand X was varied in the organonickel complexes [Ni(Phbpy)X] (X = F, Cl, Br, I, C 6 F 5 ) carrying the anionic tridentate C^N^N ligand 6-(phen-2-ide)-2,2'-bipyridine (Phbpy – ) to study its effect on electronic structures of these complexes and their activity in Negishi-like C–C cross-coupling catalysis. The complexes were synthesized from the precursor [Ni(COD) 2 ] (COD = 1,5-cyclooctadiene) by chelate-assisted oxidative addition into the phenyl C–X bond of the protoligand 6-(2-halidophenyl)-2,2'-bipyridine) and were obtained as red powders. Protoligands X–Phbpy carrying the halide surrogates X = OMe, OTf (triflate) failed in this reaction. Single-crystal XRD allowed us to add the structures of [Ni(Phbpy)Cl] and [Ni(Phbpy)I] to the previously reported Br derivative. Cyclic voltammetry showed reversible reductions for X = C 6 F 5 , F, Cl, while for Br and I the reversibility is reduced through rapid splitting of X – after reduction (EC mechanism). UV–vis spectroelectrochemistry confirmed the decreasing degree of reversibility along the series C 6 F 5 > F > Cl » Br > I, which parallels the “leaving group character” of the X coligands. This method also revealed mainly bpy centered reduction and essentially Ni(II)/Ni(III) oxidations, as corroborated by DFT calculations. The rather X-invariant long-wavelength UV–vis absorptions and excited states were analyzed in detail using TD-DFT and were consistent with predominant metal to ligand charge transfer (MLCT) character. Initial catalytic tests under Negishi-like conditions showed the complexes to be active as catalysts in C–C cross-coupling reactions but did not display marked differences along the series from Ni–F to Ni–I.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

An experimental and theoretical study of adenine adsorption on Au(111)

A model study of adenine adsorption on the Au(111) surface is reported for molecular adlayers prepared by evaporation in vacuum and deposition from saturated aqueous solution. The electronic structure and adsorption geometry of the molecular films were studied experimentally by X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy. Adsorption models are proposed for the adlayers arising from the different preparation methods. Density functional theory calculations were used to examine both parallel and upright adenine adsorption geometries, supply additional information on the bond strength, and identify which atom is involved in bonding to Au(111). In the case of deposition in vacuum, the adenine molecule is bound via van der Waals forces to Au(111) with the molecular plane parallel to the surface, consistent with the published scanning tunneling microscopy data on this system. The most stable parallel adenine configuration was found to have an adsorption energy of ca. -1.1 eV using the optB86b-vdW functional. For adenine deposition from aqueous solution, the adlayer is disordered, with molecules in an upright geometry, and with an adsorption energy of ca. -1.0 eV, coordinated via the imino N3 nitrogen atom. The present study contributes to the substantial literature of model studies of adenine on Au(111), complementing the existing knowledge with information on electronic structure, bonding geometry and adsorption energy of this system.

Acres, Robert G.↗
DOE OSTI2013

Nearly equidistant single swift heavy ion impact sites through nanoporous alumina masks

A semi-ordered pattern of 70 MeV Ag single ion impact sites on a fused silica sample was achieved by irradiation through a free-standing 10 {mu}m through-pore ordered nanoporous alumina membrane. The membranes were fabricated by constant voltage anodization in oxalic acid with a two-step replication process. An apparatus and a method were developed to realize the alignment of the pores parallel to the ion beam. Measurements of the surface, by atomic force microscopy, confirm the presence of a semi-ordered pattern of single ion impact sites.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Exponential time differencing methods with Chebyshev collocation for polymers confined by interacting surfaces

We present a fast and accurate numerical method for the self-consistent field theory calculations of confined polymer systems. It introduces an exponential time differencing method (ETDRK4) based on Chebyshev collocation, which exhibits fourth-order accuracy in temporal domain and spectral accuracy in spatial domain, to solve the modified diffusion equations. Similar to the approach proposed by Hur et al. [Macromolecules 45, 2905 (2012)], non-periodic boundary conditions are adopted to model the confining walls with or without preferential interactions with polymer species, avoiding the use of surface field terms and the mask technique in a conventional approach. The performance of ETDRK4 is examined in comparison with the operator splitting methods with either Fourier collocation or Chebyshev collocation. Numerical experiments show that our exponential time differencing method is more efficient than the operator splitting methods in high accuracy calculations. This method has been applied to diblock copolymers confined by two parallel flat surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electromagnetic waves in an optical photonic lattice

Laser light propagation in a photonic lattice consisting of two parallel waveguide arrays is theoretically studied using the coupled mode method, with the interaction of each waveguide with the nearest neighbours and between the waveguides of the arrays being taken into account. Analytical expressions are obtained that make it possible to accurately predict the presence of localisation of light depending on the coupling constants. Particular solutions of a system of coupled waves are found, which describe strongly localised light propagating without transverse diffraction along the entire lattice at certain values of the coupling constants. The emergence of spatially limited transverse diffraction of light is predicted. (integral optics)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗