Graph-based linear scaling electronic structure theory.

PubMed

Niklasson, Anders M N; Mniszewski, Susan M; Negre, Christian F A; Cawkwell, Marc J; Swart, Pieter J; Mohd-Yusof, Jamal; Germann, Timothy C; Wall, Michael E; Bock, Nicolas; Rubensson, Emanuel H; Djidjev, Hristo

2016-06-21

We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

Graph-based linear scaling electronic structure theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Niklasson, Anders M. N., E-mail: amn@lanl.gov; Negre, Christian F. A.; Cawkwell, Marc J.

2016-06-21

We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

Parallel and perpendicular velocity sheared flows driven tripolar vortices in an inhomogeneous electron-ion quantum magnetoplasma

NASA Astrophysics Data System (ADS)

Mirza, Arshad M.; Masood, W.

2011-12-01

Nonlinear equations governing the dynamics of finite amplitude drift-ion acoustic-waves are derived by taking into account sheared ion flows parallel and perpendicular to the ambient magnetic field in a quantum magnetoplasma comprised of electrons and ions. It is shown that stationary solution of the nonlinear equations can be represented in the form of a tripolar vortex for specific profiles of the equilibrium sheared flows. The tripolar vortices are, however, observed to form on very short scales in dense quantum plasmas. The relevance of the present investigation with regard to dense astrophysical environments is also pointed out.

Nonlinear Electrostatic Steepening of Whistler Waves: The Guiding Factors and Dynamics in Inhomogeneous Systems

NASA Astrophysics Data System (ADS)

Agapitov, O.; Drake, J. F.; Vasko, I.; Mozer, F. S.; Artemyev, A.; Krasnoselskikh, V.; Angelopoulos, V.; Wygant, J.; Reeves, G. D.

2018-03-01

Whistler mode chorus waves are particularly important in outer radiation belt dynamics due to their key role in controlling the acceleration and scattering of electrons over a very wide energy range. The efficiency of wave-particle resonant interactions is defined by whistler wave properties which have been described by the approximation of plane linear waves propagating through the cold plasma of the inner magnetosphere. However, recent observations of extremely high-amplitude whistlers suggest the importance of nonlinear wave-particle interactions for the dynamics of the outer radiation belt. Oblique chorus waves observed in the inner magnetosphere often exhibit drastically nonsinusoidal (with significant power in the higher harmonics) waveforms of the parallel electric field, presumably due to the feedback from hot resonant electrons. We have considered the nature and properties of such nonlinear whistler waves observed by the Van Allen Probes and Time History of Events and Macroscale Interactions define during Substorms in the inner magnetosphere, and we show that the significant enhancement of the wave electrostatic component can result from whistler wave coupling with the beam-driven electrostatic mode through the resonant interaction with hot electron beams. Being modulated by a whistler wave, the electron beam generates a driven electrostatic mode significantly enhancing the parallel electric field of the initial whistler wave. We confirm this mechanism using a self-consistent particle-in-cell simulation. The nonlinear electrostatic component manifests properties of the beam-driven electron acoustic mode and can be responsible for effective electron acceleration in the inhomogeneous magnetic field.

Progress on complementary patterning using plasmon-excited electron beamlets (Conference Presentation)

NASA Astrophysics Data System (ADS)

Du, Zhidong; Chen, Chen; Pan, Liang

2017-04-01

Maskless lithography using parallel electron beamlets is a promising solution for next generation scalable maskless nanolithography. Researchers have focused on this goal but have been unable to find a robust technology to generate and control high-quality electron beamlets with satisfactory brightness and uniformity. In this work, we will aim to address this challenge by developing a revolutionary surface-plasmon-enhanced-photoemission (SPEP) technology to generate massively-parallel electron beamlets for maskless nanolithography. The new technology is built upon our recent breakthroughs in plasmonic lenses, which will be used to excite and focus surface plasmons to generate massively-parallel electron beamlets through photoemission. Specifically, the proposed SPEP device consists of an array of plasmonic lens and electrostatic micro-lens pairs, each pair independently producing an electron beamlet. During lithography, a spatial optical modulator will dynamically project light onto individual plasmonic lenses to control the switching and brightness of electron beamlets. The photons incident onto each plasmonic lens are concentrated into a diffraction-unlimited spot as localized surface plasmons to excite the local electrons to near their vacuum levels. Meanwhile, the electrostatic micro-lens extracts the excited electrons to form a focused beamlet, which can be rastered across a wafer to perform lithography. Studies showed that surface plasmons can enhance the photoemission by orders of magnitudes. This SPEP technology can scale up the maskless lithography process to write at wafers per hour. In this talk, we will report the mechanism of the strong electron-photon couplings and the locally enhanced photoexcitation, design of a SPEP device, overview of our proof-of-concept study, and demonstrated parallel lithography of 20-50 nm features.

Langmuir waveforms at interplanetary shocks: STEREO statistical analysis

NASA Astrophysics Data System (ADS)

Briand, C.

2016-12-01

Wave-particle interactions and particle acceleration are the two main processes allowing energy dissipation at non collisional shocks. Ion acceleration has been deeply studied for many years, also for their central role in the shock front reformation. Electron dynamics is also important in the shock dynamics through the instabilities they can generate which may impact the ion dynamics.Particle measurements can be efficiently completed by wave measurements to determine the characteristics of the electron beams and study the turbulence of the medium. Electric waveforms obtained from the S/WAVES instrument of the STEREO mission between 2007 to 2014 are analyzed. Thus, clear signature of Langmuir waves are observed on 41 interplanetary shocks. These data enable a statistical analysis and to deduce some characteristics of the electron dynamics on different shocks sources (SIR or ICME) and types (quasi-perpendicular or quasi-parallel). The conversion process between electrostatic to electromagnetic waves has also been tested in several cases.

Observations of ionospheric electron beams in the plasma sheet.

PubMed

Zheng, H; Fu, S Y; Zong, Q G; Pu, Z Y; Wang, Y F; Parks, G K

2012-11-16

Electrons streaming along the magnetic field direction are frequently observed in the plasma sheet of Earth's geomagnetic tail. The impact of these field-aligned electrons on the dynamics of the geomagnetic tail is however not well understood. Here we report the first detection of field-aligned electrons with fluxes increasing at ~1 keV forming a "cool" beam just prior to the dissipation of energy in the current sheet. These field-aligned beams at ~15 R(E) in the plasma sheet are nearly identical to those commonly observed at auroral altitudes, suggesting the beams are auroral electrons accelerated upward by electric fields parallel (E([parallel])) to the geomagnetic field. The density of the beams relative to the ambient electron density is δn(b)/n(e)~5-13% and the current carried by the beams is ~10(-8)-10(-7) A m(-2). These beams in high β plasmas with large density and temperature gradients appear to satisfy the Bohm criteria to initiate current driven instabilities.

Electron acceleration to high energies at quasi-parallel shock waves in the solar corona

NASA Technical Reports Server (NTRS)

Mann, G.; Classen, H.-T.

1995-01-01

In the solar corona shock waves are generated by flares and/or coronal mass ejections. They manifest themselves in solar type 2 radio bursts appearing as emission stripes with a slow drift from high to low frequencies in dynamic radio spectra. Their nonthermal radio emission indicates that electrons are accelerated to suprathermal and/or relativistic velocities at these shocks. As well known by extraterrestrial in-situ measurements supercritical, quasi-parallel, collisionless shocks are accompanied by so-called SLAMS (short large amplitude magnetic field structures). These SLAMS can act as strong magnetic mirrors, at which charged particles can be reflected and accelerated. Thus, thermal electrons gain energy due to multiple reflections between two SLAMS and reach suprathermal and relativistic velocities. This mechanism of accelerating electrons is discussed for circumstances in the solar corona and may be responsible for the so-called 'herringbones' observed in solar type 2 radio bursts.

Ion and electron dynamics generating the Hall current in the exhaust far downstream of the reconnection x-line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fujimoto, Keizo, E-mail: keizo.fujimoto@nao.ac.jp; Takamoto, Makoto

2016-01-15

We have investigated the ion and electron dynamics generating the Hall current in the reconnection exhaust far downstream of the x-line where the exhaust width is much larger than the ion gyro-radius. A large-scale particle-in-cell simulation shows that most ions are accelerated through the Speiser-type motion in the current sheet formed at the center of the exhaust. The transition layers formed at the exhaust boundary are not identified as slow mode shocks. (The layers satisfy mostly the Rankine-Hugoniot conditions for a slow mode shock, but the energy conversion hardly occurs there.) We find that the ion drift velocity is modifiedmore » around the layer due to a finite Larmor radius effect. As a result, the ions are accumulated in the downstream side of the layer, so that collimated ion jets are generated. The electrons experience two steps of acceleration in the exhaust. The first is a parallel acceleration due to the out-of-plane electric field E{sub y} which has a parallel component in most area of the exhaust. The second is a perpendicular acceleration due to E{sub y} at the center of the current sheet and the motion is converted to the parallel direction. Because of the second acceleration, the electron outflow velocity becomes almost uniform over the exhaust. The difference in the outflow profile between the ions and electrons results in the Hall current in large area of the exhaust. The present study demonstrates the importance of the kinetic treatments for collisionless magnetic reconnection even far downstream from the x-line.« less

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Phay J.; Knight, Chris

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE PAGES

Ho, Phay J.; Knight, Chris

2017-04-28

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Software Applications on the Peregrine System | High-Performance Computing

Science.gov Websites

programming and optimization. Gaussian Chemistry Program for calculating molecular electronic structure and Materials Science Open-source classical molecular dynamics program designed for massively parallel systems framework Q-Chem Chemistry ab initio quantum chemistry package for predictin molecular structures

Spectral properties and associated plasma energization by magnetosonic waves in the Earth's magnetosphere: Particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Sun, Jicheng; Gao, Xinliang; Lu, Quanming; Chen, Lunjin; Liu, Xu; Wang, Xueyi; Tao, Xin; Wang, Shui

2017-05-01

In this paper, we perform a 1-D particle-in-cell (PIC) simulation model consisting of three species, cold electrons, cold ions, and energetic ion ring, to investigate spectral structures of magnetosonic waves excited by ring distribution protons in the Earth's magnetosphere, and dynamics of charged particles during the excitation of magnetosonic waves. As the wave normal angle decreases, the spectral range of excited magnetosonic waves becomes broader with upper frequency limit extending beyond the lower hybrid resonant frequency, and the discrete spectra tends to merge into a continuous one. This dependence on wave normal angle is consistent with the linear theory. The effects of magnetosonic waves on the background cold plasma populations also vary with wave normal angle. For exactly perpendicular magnetosonic waves (parallel wave number k|| = 0), there is no energization in the parallel direction for both background cold protons and electrons due to the negligible fluctuating electric field component in the parallel direction. In contrast, the perpendicular energization of background plasmas is rather significant, where cold protons follow unmagnetized motion while cold electrons follow drift motion due to wave electric fields. For magnetosonic waves with a finite k||, there exists a nonnegligible parallel fluctuating electric field, leading to a significant and rapid energization in the parallel direction for cold electrons. These cold electrons can also be efficiently energized in the perpendicular direction due to the interaction with the magnetosonic wave fields in the perpendicular direction. However, cold protons can be only heated in the perpendicular direction, which is likely caused by the higher-order resonances with magnetosonic waves. The potential impacts of magnetosonic waves on the energization of the background cold plasmas in the Earth's inner magnetosphere are also discussed in this paper.

Beam dynamics in MABE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poukey, J.W.; Coleman, P.D.; Sanford, T.W.L.

1985-10-01

MABE is a multistage linear electron accelerator which accelerates up to nine beams in parallel. Nominal parameters per beam are 25 kA, final energy 7 MeV, and guide field 20 kG. We report recent progress via theory and simulation in understanding the beam dynamics in such a system. In particular, we emphasize our results on the radial oscillations and emittance growth for a beam passing through a series of accelerating gaps.

Nonlinear damping of oblique whistler mode waves through Landau resonance

NASA Astrophysics Data System (ADS)

Hsieh, Y.; Omura, Y.

2017-12-01

Nonlinear trapping of electrons through Landau resonance is a characteristic dynamics in oblique whistler-mode wave particle interactions. The resonance velocity of the Landau resonance at quasi-parallel propagation becomes very close to the parallel group velocity of whistler-mode wave at frequency around 0.5 Ωe, causing a long distance of resonant interaction and strong acceleration of resonant electrons [1]. We demonstrate these effective accelerations for electrons with high equatorial pitch angle ( > 60°) by test particle simulations with parameters for the Earth's inner magnetosphere at L=5. In the simulations, we focus on slightly oblique whistler mode waves with wave normal angle < 20°. Analyzing the wave electric field E and the resonant current J, which is composed of electrons undergoing the Landau resonance, we find that the J·E is mainly positive, which denotes the damping of the wave. Furthermore, we confirm that this positive J•E is dominated by transverse component Jperp·Eperp rather than by longitudinal component Jpara·Eperp. The simulation results reveal that the Landau resonance contributes to the nonlinear damping at 0.5 Ωe for whistler mode waves. Reference [1] Hsieh, Y.-K., and Y. Omura (2017), Nonlinear dynamics of electrons interacting with oblique whistler mode chorus in the magnetosphere, J. Geophys. Res. Space Physics, 122, doi:10.1002/2016JA023255.

PCTDSE: A parallel Cartesian-grid-based TDSE solver for modeling laser-atom interactions

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Zeng, Jiaolong; Yuan, Jianmin

2017-01-01

We present a parallel Cartesian-grid-based time-dependent Schrödinger equation (TDSE) solver for modeling laser-atom interactions. It can simulate the single-electron dynamics of atoms in arbitrary time-dependent vector potentials. We use a split-operator method combined with fast Fourier transforms (FFT), on a three-dimensional (3D) Cartesian grid. Parallelization is realized using a 2D decomposition strategy based on the Message Passing Interface (MPI) library, which results in a good parallel scaling on modern supercomputers. We give simple applications for the hydrogen atom using the benchmark problems coming from the references and obtain repeatable results. The extensions to other laser-atom systems are straightforward with minimal modifications of the source code.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at themore » peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.« less

Particle Acceleration, Magnetic Field Generation in Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, Ken-Ichi; Hardee, P.; Hededal, C. B.; Richardson, G.; Sol, H.; Preece, R.; Fishman, G. J.

2005-01-01

Shock acceleration is an ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, two-streaming instability, and the Weibel instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic jet front propagating through an ambient plasma with and without initial magnetic fields. We find only small differences in the results between no ambient and weak ambient parallel magnetic fields. Simulations show that the Weibel instability created in the collisionless shock front accelerates particles perpendicular and parallel to the jet propagation direction. New simulations with an ambient perpendicular magnetic field show the strong interaction between the relativistic jet and the magnetic fields. The magnetic fields are piled up by the jet and the jet electrons are bent, which creates currents and displacement currents. At the nonlinear stage, the magnetic fields are reversed by the current and the reconnection may take place. Due to these dynamics the jet and ambient electron are strongly accelerated in both parallel and perpendicular directions.

Particle Acceleration, Magnetic Field Generation, and Emission in Relativistic Shocks

NASA Technical Reports Server (NTRS)

Nishikawa, Ken-IchiI.; Hededal, C.; Hardee, P.; Richardson, G.; Preece, R.; Sol, H.; Fishman, G.

2004-01-01

Shock acceleration is an ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, two-streaming instability, and the Weibel instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (m) code, we have investigated particle acceleration associated with a relativistic jet front propagating through an ambient plasma with and without initial magnetic fields. We find only small differences in the results between no ambient and weak ambient parallel magnetic fields. Simulations show that the Weibel instability created in the collisionless shock front accelerates particles perpendicular and parallel to the jet propagation direction. New simulations with an ambient perpendicular magnetic field show the strong interaction between the relativistic jet and the magnetic fields. The magnetic fields are piled up by the jet and the jet electrons are bent, which creates currents and displacement currents. At the nonlinear stage, the magnetic fields are reversed by the current and the reconnection may take place. Due to these dynamics the jet and ambient electron are strongly accelerated in both parallel and perpendicular directions.

How Does the Electron Dynamics Affect the Global Reconnection Rate

NASA Technical Reports Server (NTRS)

Hesse, Michael

2012-01-01

The question of whether the microscale controls the macroscale or vice-versa remains one of the most challenging problems in plasmas. A particular topic of interest within this context is collisionless magnetic reconnection, where both points of views are espoused by different groups of researchers. This presentation will focus on this topic. We will begin by analyzing the properties of electron diffusion region dynamics both for guide field and anti-parallel reconnection, and how they can be scaled to different inflow conditions. As a next step, we will study typical temporal variations of the microscopic dynamics with the objective of understanding the potential for secular changes to the macroscopic system. The research will be based on a combination of analytical theory and numerical modeling.

Efficient electron open boundaries for simulating electrochemical cells

NASA Astrophysics Data System (ADS)

Zauchner, Mario G.; Horsfield, Andrew P.; Todorov, Tchavdar N.

2018-01-01

Nonequilibrium electrochemistry raises new challenges for atomistic simulation: we need to perform molecular dynamics for the nuclear degrees of freedom with an explicit description of the electrons, which in turn must be free to enter and leave the computational cell. Here we present a limiting form for electron open boundaries that we expect to apply when the magnitude of the electric current is determined by the drift and diffusion of ions in a solution and which is sufficiently computationally efficient to be used with molecular dynamics. We present tight-binding simulations of a parallel-plate capacitor with nothing, a dimer, or an atomic wire situated in the space between the plates. These simulations demonstrate that this scheme can be used to perform molecular dynamics simulations when there is an applied bias between two metal plates with, at most, weak electronic coupling between them. This simple system captures some of the essential features of an electrochemical cell, suggesting this approach might be suitable for simulations of electrochemical cells out of equilibrium.

Electron-impact-ionization dynamics of S F6

NASA Astrophysics Data System (ADS)

Bull, James N.; Lee, Jason W. L.; Vallance, Claire

2017-10-01

A detailed understanding of the dissociative electron ionization dynamics of S F6 is important in the modeling and tuning of dry-etching plasmas used in the semiconductor manufacture industry. This paper reports a crossed-beam electron ionization velocity-map imaging study on the dissociative ionization of cold S F6 molecules, providing complete, unbiased kinetic energy distributions for all significant product ions. Analysis of these distributions suggests that fragmentation following single ionization proceeds via formation of S F5 + or S F3 + ions that then dissociate in a statistical manner through loss of F atoms or F2, until most internal energy has been liberated. Similarly, formation of stable dications is consistent with initial formation of S F4 2 + ions, which then dissociate on a longer time scale. These data allow a comparison between electron ionization and photoionization dynamics, revealing similar dynamical behavior. In parallel with the ion kinetic energy distributions, the velocity-map imaging approach provides a set of partial ionization cross sections for all detected ionic fragments over an electron energy range of 50-100 eV, providing partial cross sections for S2 +, and enables the cross sections for S F4 2 + from S F+ to be resolved.

Implementation of highly parallel and large scale GW calculations within the OpenAtom software

NASA Astrophysics Data System (ADS)

Ismail-Beigi, Sohrab

The need to describe electronic excitations with better accuracy than provided by band structures produced by Density Functional Theory (DFT) has been a long-term enterprise for the computational condensed matter and materials theory communities. In some cases, appropriate theoretical frameworks have existed for some time but have been difficult to apply widely due to computational cost. For example, the GW approximation incorporates a great deal of important non-local and dynamical electronic interaction effects but has been too computationally expensive for routine use in large materials simulations. OpenAtom is an open source massively parallel ab initiodensity functional software package based on plane waves and pseudopotentials (http://charm.cs.uiuc.edu/OpenAtom/) that takes advantage of the Charm + + parallel framework. At present, it is developed via a three-way collaboration, funded by an NSF SI2-SSI grant (ACI-1339804), between Yale (Ismail-Beigi), IBM T. J. Watson (Glenn Martyna) and the University of Illinois at Urbana Champaign (Laxmikant Kale). We will describe the project and our current approach towards implementing large scale GW calculations with OpenAtom. Potential applications of large scale parallel GW software for problems involving electronic excitations in semiconductor and/or metal oxide systems will be also be pointed out.

THEMIS Observations of the Magnetopause Electron Diffusion Region: Large Amplitude Waves and Heated Electrons

NASA Technical Reports Server (NTRS)

Tang, Xiangwei; Cattell, Cynthia; Dombeck, John; Dai, Lei; Wilson, Lynn B. III; Breneman, Aaron; Hupack, Adam

2013-01-01

We present the first observations of large amplitude waves in a well-defined electron diffusion region based on the criteria described by Scudder et al at the subsolar magnetopause using data from one Time History of Events and Macroscale Interactions during Substorms (THEMIS) satellite. These waves identified as whistler mode waves, electrostatic solitary waves, lower hybrid waves, and electrostatic electron cyclotron waves, are observed in the same 12 s waveform capture and in association with signatures of active magnetic reconnection. The large amplitude waves in the electron diffusion region are coincident with abrupt increases in electron parallel temperature suggesting strong wave heating. The whistler mode waves, which are at the electron scale and which enable us to probe electron dynamics in the diffusion region were analyzed in detail. The energetic electrons (approx. 30 keV) within the electron diffusion region have anisotropic distributions with T(sub e(right angle))/T(sub e(parallel)) > 1 that may provide the free energy for the whistler mode waves. The energetic anisotropic electrons may be produced during the reconnection process. The whistler mode waves propagate away from the center of the "X-line" along magnetic field lines, suggesting that the electron diffusion region is a possible source region of the whistler mode waves.

A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nomura, K; Seymour, R; Wang, W

2009-02-17

A metascalable (or 'design once, scale on new architectures') parallel computing framework has been developed for large spatiotemporal-scale atomistic simulations of materials based on spatiotemporal data locality principles, which is expected to scale on emerging multipetaflops architectures. The framework consists of: (1) an embedded divide-and-conquer (EDC) algorithmic framework based on spatial locality to design linear-scaling algorithms for high complexity problems; (2) a space-time-ensemble parallel (STEP) approach based on temporal locality to predict long-time dynamics, while introducing multiple parallelization axes; and (3) a tunable hierarchical cellular decomposition (HCD) parallelization framework to map these O(N) algorithms onto a multicore cluster based onmore » hybrid implementation combining message passing and critical section-free multithreading. The EDC-STEP-HCD framework exposes maximal concurrency and data locality, thereby achieving: (1) inter-node parallel efficiency well over 0.95 for 218 billion-atom molecular-dynamics and 1.68 trillion electronic-degrees-of-freedom quantum-mechanical simulations on 212,992 IBM BlueGene/L processors (superscalability); (2) high intra-node, multithreading parallel efficiency (nanoscalability); and (3) nearly perfect time/ensemble parallel efficiency (eon-scalability). The spatiotemporal scale covered by MD simulation on a sustained petaflops computer per day (i.e. petaflops {center_dot} day of computing) is estimated as NT = 2.14 (e.g. N = 2.14 million atoms for T = 1 microseconds).« less

Beam dynamics in MABE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Poukey, J.W.; Coleman, P.D.; Sanford, T.W.L.

1985-01-01

MABE is a multistage linear electron accelerator which accelerates up to nine beams in parallel. Nominal parameters per beam are 25 kA, final energy 7 MeV, and guide field 20 kG. We report recent progress via theory and simulation in understanding the beam dynamics in such a system. In particular, we emphasize our results on the radial oscillations and emittance growth for a beam passing through a series of accelerating gaps. 12 refs., 8 figs.

Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail sampling.

PubMed

Martins-Costa, Marilia T C; Ruiz-López, Manuel F

2017-04-15

We report an enhanced sampling technique that allows to reach the multi-nanosecond timescale in quantum mechanics/molecular mechanics molecular dynamics simulations. The proposed technique, called horsetail sampling, is a specific type of multiple molecular dynamics approach exhibiting high parallel efficiency. It couples a main simulation with a large number of shorter trajectories launched on independent processors at periodic time intervals. The technique is applied to study hydrogen peroxide at the water liquid-vapor interface, a system of considerable atmospheric relevance. A total simulation time of a little more than 6 ns has been attained for a total CPU time of 5.1 years representing only about 20 days of wall-clock time. The discussion of the results highlights the strong influence of the solvation effects at the interface on the structure and the electronic properties of the solute. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

How Does the Electron Dynamics Affect the Reconnection Rate in a Typical Reconnection Layer?

NASA Technical Reports Server (NTRS)

Hesse, Michael

2009-01-01

The question of whether the microscale controls the macroscale or vice-versa remains one of the most challenging problems in plasmas. A particular topic of interest within this context is collisionless magnetic reconnection, where both points of views are espoused by different groups of researchers. This presentation will focus on this topic. We will begin by analyzing the properties of electron diffusion region dynamics both for guide field and anti-parallel reconnection, and how they can be scaled to different inflow conditions. As a next step, we will study typical temporal variations of the microscopic dynamics with the objective of understanding the potential for secular changes to the macroscopic system. The research will be based on a combination of analytical theory and numerical modeling.

VLF Wave Properties During Geomagnetic Storms

NASA Astrophysics Data System (ADS)

Blancarte, J.; Artemyev, A.; Mozer, F.; Agapitov, O. V.

2017-12-01

Whistler-mode chorus is important for the global dynamics of the inner magnetosphere electron population due to its ability to scatter and accelerate electrons of a wide energy range in the outer radiation belt. The parameters of these VLF emissions change dynamically during geomagnetic storms. Presented is an analysis of four years of Van Allen probe data, utilizing electric and magnetic field in the VLF range focused on the dynamics of chorus wave properties during the enhancement of geomagnetic activity. It is found that VLF emissions respond to geomagnetic storms in more complicated ways than just by affecting the waves' amplitude growth or depletion. Oblique wave amplitudes grow together with parallel waves during periods of intermediate geomagnetic activity, while the occurrence rate of oblique waves decreases during larger geomagnetic storms.

Metascalable molecular dynamics simulation of nano-mechano-chemistry

NASA Astrophysics Data System (ADS)

Shimojo, F.; Kalia, R. K.; Nakano, A.; Nomura, K.; Vashishta, P.

2008-07-01

We have developed a metascalable (or 'design once, scale on new architectures') parallel application-development framework for first-principles based simulations of nano-mechano-chemical processes on emerging petaflops architectures based on spatiotemporal data locality principles. The framework consists of (1) an embedded divide-and-conquer (EDC) algorithmic framework based on spatial locality to design linear-scaling algorithms, (2) a space-time-ensemble parallel (STEP) approach based on temporal locality to predict long-time dynamics, and (3) a tunable hierarchical cellular decomposition (HCD) parallelization framework to map these scalable algorithms onto hardware. The EDC-STEP-HCD framework exposes and expresses maximal concurrency and data locality, thereby achieving parallel efficiency as high as 0.99 for 1.59-billion-atom reactive force field molecular dynamics (MD) and 17.7-million-atom (1.56 trillion electronic degrees of freedom) quantum mechanical (QM) MD in the framework of the density functional theory (DFT) on adaptive multigrids, in addition to 201-billion-atom nonreactive MD, on 196 608 IBM BlueGene/L processors. We have also used the framework for automated execution of adaptive hybrid DFT/MD simulation on a grid of six supercomputers in the US and Japan, in which the number of processors changed dynamically on demand and tasks were migrated according to unexpected faults. The paper presents the application of the framework to the study of nanoenergetic materials: (1) combustion of an Al/Fe2O3 thermite and (2) shock initiation and reactive nanojets at a void in an energetic crystal.

Phase locking of a seven-channel continuous wave fibre laser system by a stochastic parallel gradient algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Volkov, M V; Garanin, S G; Dolgopolov, Yu V

2014-11-30

A seven-channel fibre laser system operated by the master oscillator – multichannel power amplifier scheme is the phase locked using a stochastic parallel gradient algorithm. The phase modulators on lithium niobate crystals are controlled by a multichannel electronic unit with the microcontroller processing signals in real time. The dynamic phase locking of the laser system with the bandwidth of 14 kHz is demonstrated, the time of phasing is 3 – 4 ms. (fibre and integrated-optical structures)

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters: Preprint

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Brian B; Purba, Victor; Jafarpour, Saber

Given that next-generation infrastructures will contain large numbers of grid-connected inverters and these interfaces will be satisfying a growing fraction of system load, it is imperative to analyze the impacts of power electronics on such systems. However, since each inverter model has a relatively large number of dynamic states, it would be impractical to execute complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the pointmore » of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loop for grid synchronization. We outline a structure-preserving reduced-order inverter model for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. That is, we show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as an individual inverter in the paralleled system. Numerical simulations validate the reduced-order models.« less

GPAW - massively parallel electronic structure calculations with Python-based software.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Enkovaara, J.; Romero, N.; Shende, S.

2011-01-01

Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most of the productivity enhancing features together with a good numerical performance. We have used thismore » approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix environments, massively parallel supercomputing systems can present some challenges in porting, debugging and profiling the software. In this paper we describe some details of the implementation and discuss the advantages and challenges of the combined Python/C approach. We show that despite the challenges it is possible to obtain good numerical performance and good parallel scalability with Python based software.« less

Dynamical instability of a driven-dissipative electron-hole condensate in the BCS-BEC crossover region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hanai, Ryo; Littlewood, Peter B.; Ohashi, Yoji

2017-09-01

We present a stability analysis on a driven-dissipative electron-hole condensate in the BCS (Bardeen-Cooper-Schrieffer)-BEC (Bose-Einstein-condensation)-crossover region. Extending the combined BCS-Leggett theory with the generalized random phase approximation (GRPA) to the non-equilibrium case by employing the Keldysh formalism, we show that the pumping-and-decay of carriers causes a depairing effect on excitons. This phenomenon gives rise to an attractive interaction between excitons in the BEC regime, as well as a supercurrent that anomalously flows anti-parallel to ∇θ(r) (where θ(r) is the phase of the condensate) in the BCS regime, both leading to dynamical instabilities of an exciton-BEC.

Momentum space view of the ultrafast dynamics of surface photocurrents on topological insulators

NASA Astrophysics Data System (ADS)

Kuroda, K.; Reimann, J.; Güdde, J.; Höfer, U.

2017-02-01

The Dirac-cone surface states of topological insulators are characterized by a chiral spin texture in k-space with the electron spin locked to its parallel momentum. Mid-infrared pump pulses can induce spin-polarized photocurrents in such a topological surface state by optical transitions between the occupied and unoccupied part of the Dirac cone. We monitor the ultrafast dynamics of the corresponding asymmetric electron population in momentum space directly by time- and angle-resolved two-photon photoemission (2PPE). The elastic scattering times of 2.5 ps deduced for Sb2Te3 corresponds to a mean-fee path of 0.75 μm in real space.

Alkali metal mediated C-C bond coupling reaction

NASA Astrophysics Data System (ADS)

Tachikawa, Hiroto

2015-02-01

Metal catalyzed carbon-carbon (C-C) bond formation is one of the important reactions in pharmacy and in organic chemistry. In the present study, the electron and hole capture dynamics of a lithium-benzene sandwich complex, expressed by Li(Bz)2, have been investigated by means of direct ab-initio molecular dynamics method. Following the electron capture of Li(Bz)2, the structure of [Li(Bz)2]- was drastically changed: Bz-Bz parallel form was rapidly fluctuated as a function of time, and a new C-C single bond was formed in the C1-C1' position of Bz-Bz interaction system. In the hole capture, the intermolecular vibration between Bz-Bz rings was only enhanced. The mechanism of C-C bond formation in the electron capture was discussed on the basis of theoretical results.

The dynamical properties of a Rydberg hydrogen atom between two parallel metal surfaces

NASA Astrophysics Data System (ADS)

Liu, Wei; Li, Hong-Yun; Yang, Shan-Ying; Lin, Sheng-Lu

2011-03-01

This paper presents the dynamical properties of a Rydberg hydrogen atom between two metal surfaces using phase space analysis methods. The dynamical behaviour of the excited hydrogen atom depends sensitively on the atom—surface distance d. There exists a critical atom—surface distance dc = 1586 a.u. When the atom—surface distance d is larger than the critical distance dc, the image charge potential is less important than the Coulomb potential, the system is near-integrable and the electron motion is regular. As the distance d decreases, the system will tend to be non-integrable and unstable, and the electron might be captured by the metal surfaces. Project supported by the National Natural Science Foundation of China (Grant No. 10774093) and the Natural Science Foundation of Shandong Province (Grant No. ZR2009FZ006).

Injector Beam Dynamics for a High-Repetition Rate 4th-Generation Light Source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Papadopoulos, C. F.; Corlett, J.; Emma, P.

2013-05-20

We report on the beam dynamics studies and optimization methods for a high repetition rate (1 MHz) photoinjector based on a VHF normal conducting electron source. The simultaneous goals of beamcompression and reservation of 6-dimensional beam brightness have to be achieved in the injector, in order to accommodate a linac driven FEL light source. For this, a parallel, multiobjective optimization algorithm is used. We discuss the relative merits of different injector design points, as well as the constraints imposed on the beam dynamics by technical considerations such as the high repetition rate.

MMS Observations of Ion-Scale Magnetic Island in the Magnetosheath Turbulent Plasma

NASA Technical Reports Server (NTRS)

Huang, S. Y.; Sahraoui, F.; Retino, A.; Contel, O. Le; Yuan, Z. G.; Chasapis, A.; Aunai, N.; Breuillard, H.; Deng, X. H.; Zhou, M.;

On the Effects of Pickup Ion-driven Waves on the Diffusion Tensor of Low-energy Electrons in the Heliosphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Engelbrecht, N. Eugene, E-mail: n.eugene.engelbrecht@gmail.com

The effects of Alfvén cyclotron waves generated due to the formation in the outer heliosphere of pickup ions on the transport coefficients of low-energy electrons is investigated here. To this end, parallel mean free path (MFP) expressions are derived from quasilinear theory, employing the damping model of dynamical turbulence. These are then used as inputs for existing expressions for the perpendicular MFP and turbulence-reduced drift coefficient. Using outputs generated by a two-component turbulence transport model, the resulting diffusion coefficients are compared with those derived using a more typically assumed turbulence spectral form, which neglects the effects of pickup ion-generated waves.more » It is found that the inclusion of pickup ion effects greatly leads to considerable reductions in the parallel and perpendicular MFPs of 1–10 MeV electrons beyond ∼10 au, which are argued to have significant consequences for studies of the transport of these particles.« less

Physics Computing '92: Proceedings of the 4th International Conference

NASA Astrophysics Data System (ADS)

de Groot, Robert A.; Nadrchal, Jaroslav

1993-04-01

The Table of Contents for the book is as follows: * Preface * INVITED PAPERS * Ab Initio Theoretical Approaches to the Structural, Electronic and Vibrational Properties of Small Clusters and Fullerenes: The State of the Art * Neural Multigrid Methods for Gauge Theories and Other Disordered Systems * Multicanonical Monte Carlo Simulations * On the Use of the Symbolic Language Maple in Physics and Chemistry: Several Examples * Nonequilibrium Phase Transitions in Catalysis and Population Models * Computer Algebra, Symmetry Analysis and Integrability of Nonlinear Evolution Equations * The Path-Integral Quantum Simulation of Hydrogen in Metals * Digital Optical Computing: A New Approach of Systolic Arrays Based on Coherence Modulation of Light and Integrated Optics Technology * Molecular Dynamics Simulations of Granular Materials * Numerical Implementation of a K.A.M. Algorithm * Quasi-Monte Carlo, Quasi-Random Numbers and Quasi-Error Estimates * What Can We Learn from QMC Simulations * Physics of Fluctuating Membranes * Plato, Apollonius, and Klein: Playing with Spheres * Steady States in Nonequilibrium Lattice Systems * CONVODE: A REDUCE Package for Differential Equations * Chaos in Coupled Rotators * Symplectic Numerical Methods for Hamiltonian Problems * Computer Simulations of Surfactant Self Assembly * High-dimensional and Very Large Cellular Automata for Immunological Shape Space * A Review of the Lattice Boltzmann Method * Electronic Structure of Solids in the Self-interaction Corrected Local-spin-density Approximation * Dedicated Computers for Lattice Gauge Theory Simulations * Physics Education: A Survey of Problems and Possible Solutions * Parallel Computing and Electronic-Structure Theory * High Precision Simulation Techniques for Lattice Field Theory * CONTRIBUTED PAPERS * Case Study of Microscale Hydrodynamics Using Molecular Dynamics and Lattice Gas Methods * Computer Modelling of the Structural and Electronic Properties of the Supported Metal Catalysis * Ordered Particle Simulations for Serial and MIMD Parallel Computers * "NOLP" -- Program Package for Laser Plasma Nonlinear Optics * Algorithms to Solve Nonlinear Least Square Problems * Distribution of Hydrogen Atoms in Pd-H Computed by Molecular Dynamics * A Ray Tracing of Optical System for Protein Crystallography Beamline at Storage Ring-SIBERIA-2 * Vibrational Properties of a Pseudobinary Linear Chain with Correlated Substitutional Disorder * Application of the Software Package Mathematica in Generalized Master Equation Method * Linelist: An Interactive Program for Analysing Beam-foil Spectra * GROMACS: A Parallel Computer for Molecular Dynamics Simulations * GROMACS Method of Virial Calculation Using a Single Sum * The Interactive Program for the Solution of the Laplace Equation with the Elimination of Singularities for Boundary Functions * Random-Number Generators: Testing Procedures and Comparison of RNG Algorithms * Micro-TOPIC: A Tokamak Plasma Impurities Code * Rotational Molecular Scattering Calculations * Orthonormal Polynomial Method for Calibrating of Cryogenic Temperature Sensors * Frame-based System Representing Basis of Physics * The Role of Massively Data-parallel Computers in Large Scale Molecular Dynamics Simulations * Short-range Molecular Dynamics on a Network of Processors and Workstations * An Algorithm for Higher-order Perturbation Theory in Radiative Transfer Computations * Hydrostochastics: The Master Equation Formulation of Fluid Dynamics * HPP Lattice Gas on Transputers and Networked Workstations * Study on the Hysteresis Cycle Simulation Using Modeling with Different Functions on Intervals * Refined Pruning Techniques for Feed-forward Neural Networks * Random Walk Simulation of the Motion of Transient Charges in Photoconductors * The Optical Hysteresis in Hydrogenated Amorphous Silicon * Diffusion Monte Carlo Analysis of Modern Interatomic Potentials for He * A Parallel Strategy for Molecular Dynamics Simulations of Polar Liquids on Transputer Arrays * Distribution of Ions Reflected on Rough Surfaces * The Study of Step Density Distribution During Molecular Beam Epitaxy Growth: Monte Carlo Computer Simulation * Towards a Formal Approach to the Construction of Large-scale Scientific Applications Software * Correlated Random Walk and Discrete Modelling of Propagation through Inhomogeneous Media * Teaching Plasma Physics Simulation * A Theoretical Determination of the Au-Ni Phase Diagram * Boson and Fermion Kinetics in One-dimensional Lattices * Computational Physics Course on the Technical University * Symbolic Computations in Simulation Code Development and Femtosecond-pulse Laser-plasma Interaction Studies * Computer Algebra and Integrated Computing Systems in Education of Physical Sciences * Coordinated System of Programs for Undergraduate Physics Instruction * Program Package MIRIAM and Atomic Physics of Extreme Systems * High Energy Physics Simulation on the T_Node * The Chapman-Kolmogorov Equation as Representation of Huygens' Principle and the Monolithic Self-consistent Numerical Modelling of Lasers * Authoring System for Simulation Developments * Molecular Dynamics Study of Ion Charge Effects in the Structure of Ionic Crystals * A Computational Physics Introductory Course * Computer Calculation of Substrate Temperature Field in MBE System * Multimagnetical Simulation of the Ising Model in Two and Three Dimensions * Failure of the CTRW Treatment of the Quasicoherent Excitation Transfer * Implementation of a Parallel Conjugate Gradient Method for Simulation of Elastic Light Scattering * Algorithms for Study of Thin Film Growth * Algorithms and Programs for Physics Teaching in Romanian Technical Universities * Multicanonical Simulation of 1st order Transitions: Interface Tension of the 2D 7-State Potts Model * Two Numerical Methods for the Calculation of Periodic Orbits in Hamiltonian Systems * Chaotic Behavior in a Probabilistic Cellular Automata? * Wave Optics Computing by a Networked-based Vector Wave Automaton * Tensor Manipulation Package in REDUCE * Propagation of Electromagnetic Pulses in Stratified Media * The Simple Molecular Dynamics Model for the Study of Thermalization of the Hot Nucleon Gas * Electron Spin Polarization in PdCo Alloys Calculated by KKR-CPA-LSD Method * Simulation Studies of Microscopic Droplet Spreading * A Vectorizable Algorithm for the Multicolor Successive Overrelaxation Method * Tetragonality of the CuAu I Lattice and Its Relation to Electronic Specific Heat and Spin Susceptibility * Computer Simulation of the Formation of Metallic Aggregates Produced by Chemical Reactions in Aqueous Solution * Scaling in Growth Models with Diffusion: A Monte Carlo Study * The Nucleus as the Mesoscopic System * Neural Network Computation as Dynamic System Simulation * First-principles Theory of Surface Segregation in Binary Alloys * Data Smooth Approximation Algorithm for Estimating the Temperature Dependence of the Ice Nucleation Rate * Genetic Algorithms in Optical Design * Application of 2D-FFT in the Study of Molecular Exchange Processes by NMR * Advanced Mobility Model for Electron Transport in P-Si Inversion Layers * Computer Simulation for Film Surfaces and its Fractal Dimension * Parallel Computation Techniques and the Structure of Catalyst Surfaces * Educational SW to Teach Digital Electronics and the Corresponding Text Book * Primitive Trinomials (Mod 2) Whose Degree is a Mersenne Exponent * Stochastic Modelisation and Parallel Computing * Remarks on the Hybrid Monte Carlo Algorithm for the ∫4 Model * An Experimental Computer Assisted Workbench for Physics Teaching * A Fully Implicit Code to Model Tokamak Plasma Edge Transport * EXPFIT: An Interactive Program for Automatic Beam-foil Decay Curve Analysis * Mapping Technique for Solving General, 1-D Hamiltonian Systems * Freeway Traffic, Cellular Automata, and Some (Self-Organizing) Criticality * Photonuclear Yield Analysis by Dynamic Programming * Incremental Representation of the Simply Connected Planar Curves * Self-convergence in Monte Carlo Methods * Adaptive Mesh Technique for Shock Wave Propagation * Simulation of Supersonic Coronal Streams and Their Interaction with the Solar Wind * The Nature of Chaos in Two Systems of Ordinary Nonlinear Differential Equations * Considerations of a Window-shopper * Interpretation of Data Obtained by RTP 4-Channel Pulsed Radar Reflectometer Using a Multi Layer Perceptron * Statistics of Lattice Bosons for Finite Systems * Fractal Based Image Compression with Affine Transformations * Algorithmic Studies on Simulation Codes for Heavy-ion Reactions * An Energy-Wise Computer Simulation of DNA-Ion-Water Interactions Explains the Abnormal Structure of Poly[d(A)]:Poly[d(T)] * Computer Simulation Study of Kosterlitz-Thouless-Like Transitions * Problem-oriented Software Package GUN-EBT for Computer Simulation of Beam Formation and Transport in Technological Electron-Optical Systems * Parallelization of a Boundary Value Solver and its Application in Nonlinear Dynamics * The Symbolic Classification of Real Four-dimensional Lie Algebras * Short, Singular Pulses Generation by a Dye Laser at Two Wavelengths Simultaneously * Quantum Monte Carlo Simulations of the Apex-Oxygen-Model * Approximation Procedures for the Axial Symmetric Static Einstein-Maxwell-Higgs Theory * Crystallization on a Sphere: Parallel Simulation on a Transputer Network * FAMULUS: A Software Product (also) for Physics Education * MathCAD vs. FAMULUS -- A Brief Comparison * First-principles Dynamics Used to Study Dissociative Chemisorption * A Computer Controlled System for Crystal Growth from Melt * A Time Resolved Spectroscopic Method for Short Pulsed Particle Emission * Green's Function Computation in Radiative Transfer Theory * Random Search Optimization Technique for One-criteria and Multi-criteria Problems * Hartley Transform Applications to Thermal Drift Elimination in Scanning Tunneling Microscopy * Algorithms of Measuring, Processing and Interpretation of Experimental Data Obtained with Scanning Tunneling Microscope * Time-dependent Atom-surface Interactions * Local and Global Minima on Molecular Potential Energy Surfaces: An Example of N3 Radical * Computation of Bifurcation Surfaces * Symbolic Computations in Quantum Mechanics: Energies in Next-to-solvable Systems * A Tool for RTP Reactor and Lamp Field Design * Modelling of Particle Spectra for the Analysis of Solid State Surface * List of Participants

A gyrokinetic one-dimensional scrape-off layer model of an edge-localized mode heat pulse

DOE PAGES

Shi, E. L.; Hakim, A. H.; Hammett, G. W.

2015-02-03

An electrostatic gyrokinetic-based model is applied to simulate parallel plasma transport in the scrape-off layer to a divertor plate. We focus on a test problem that has been studied previously, using parameters chosen to model a heat pulse driven by an edge-localized mode in JET. Previous work has used direct particle-in-cellequations with full dynamics, or Vlasov or fluid equations with only parallel dynamics. With the use of the gyrokinetic quasineutrality equation and logical sheathboundary conditions, spatial and temporal resolution requirements are no longer set by the electron Debye length and plasma frequency, respectively. Finally, this test problem also helps illustratemore » some of the physics contained in the Hamiltonian form of the gyrokineticequations and some of the numerical challenges in developing an edge gyrokinetic code.« less

Slow dynamics in glasses: A comparison between theory and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Phillips, J. C.

Minimalist theories of complex systems are broadly of two kinds: mean field and axiomatic. So far, all theories of complex properties absent from simple systems and intrinsic to glasses are axiomatic. Stretched Exponential Relaxation (SER) is the prototypical complex temporal property of glasses, discovered by Kohlrausch 150 years ago, and now observed almost universally in microscopically homogeneous, complex nonequilibrium materials, including luminescent electronic Coulomb glasses. A critical comparison of alternative axiomatic theories with both numerical simulations and experiments strongly favors channeled dynamical trap models over static percolative or energy landscape models. The topics discussed cover those reported since the author'smore » review article in 1996, with an emphasis on parallels between channel bifurcation in electronic and molecular relaxation.« less

Beyond the Electrostatic Ionosphere: Dynamic Coupling of the Magnetosphere and Ionosphere

NASA Astrophysics Data System (ADS)

Lysak, R. L.; Song, Y.

2017-12-01

Many models of magnetospheric dynamics treat the ionosphere as a height-integrated slab in which the electric fields are electrostatic. However, in dynamic situations, the coupling between magnetosphere and ionosphere is achieved by the propagation of shear Alfvén waves. Hall effects lead to a coupling of shear Alfvén and fast mode waves, resulting in an inductive electric field and a compressional component of the magnetic field. It is in fact this compressional magnetic field that is largely responsible for the magnetic fields seen on the ground. A fully inductive ionosphere model is required to describe this situation. The shear Alfvén waves are affected by the strong gradient in the Alfvén speed above the ionosphere, setting up the ionospheric Alfvén resonator with wave periods in the 1-10 second range. These waves develop a parallel electric field on small scales that can produce a broadband acceleration of auroral electrons, which form the Alfvénic aurora. Since these electrons are relatively low in energy (hundreds of eV to a few keV), they produce auroral emissions as well as ionization at higher altitudes. Therefore, they can produce localized columns of ionization that lead to structuring in the auroral currents due to phase mixing or feedback interactions. This implies that the height-integrated description of the ionosphere is not appropriate in these situations. These considerations suggest that the Alfvénic aurora may, at least in some cases, act as a precursor to the development of a quasi-static auroral arc. The acceleration of electrons and ions produces a density cavity at higher altitudes that favors the formation of parallel electric fields. Furthermore, the precipitating electrons will produce secondary and backscattered electrons that provide a necessary population for the formation of double layers. These interactions strongly suggest that the simple electrostatic boundary condition often assumed is inadequate to describe auroral arc formation.

Linear and nonlinear dynamics of current-driven waves in dusty plasmas

NASA Astrophysics Data System (ADS)

Ahmad, Ali; Ali Shan, S.; Haque, Q.; Saleem, H.

2012-09-01

The linear and nonlinear dynamics of a recently proposed plasma mode of dusty plasma is studied using kappa distribution for electrons. This electrostatic wave can propagate in the plasma due to the sheared flow of electrons and ions parallel to the external magnetic field in the presence of stationary dust. The coupling of this wave with the usual drift wave and ion acoustic wave is investigated. D'Angelo's mode is also modified in the presence of superthermal electrons. In the nonlinear regime, the wave can give rise to dipolar vortex structures if the shear in flow is weaker and tripolar vortices if the flow has steeper gradient. The results have been applied to Saturn's magnetosphere corresponding to negatively charged dust grains. But the theoretical model is applicable for positively charged dust as well. This work will be useful for future observations and studies of dusty environments of planets and comets.

Alkali metal mediated C–C bond coupling reaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tachikawa, Hiroto, E-mail: hiroto@eng.hokudai.ac.jp

2015-02-14

Metal catalyzed carbon-carbon (C–C) bond formation is one of the important reactions in pharmacy and in organic chemistry. In the present study, the electron and hole capture dynamics of a lithium-benzene sandwich complex, expressed by Li(Bz){sub 2}, have been investigated by means of direct ab-initio molecular dynamics method. Following the electron capture of Li(Bz){sub 2}, the structure of [Li(Bz){sub 2}]{sup −} was drastically changed: Bz–Bz parallel form was rapidly fluctuated as a function of time, and a new C–C single bond was formed in the C{sub 1}–C{sub 1}′ position of Bz–Bz interaction system. In the hole capture, the intermolecular vibrationmore » between Bz–Bz rings was only enhanced. The mechanism of C–C bond formation in the electron capture was discussed on the basis of theoretical results.« less

Apparatus for reading two-dimensional electrophoretograms containing. beta. -ray-emitting labeled compounds

DOEpatents

Anderson, H.L.; Kinnison, W.W.; Lillberg, J.W.

1985-04-30

An apparatus and method for electronically reading planar two-dimensional ..beta..-ray emitter-labeled gel electrophoretograms. A single, flat rectangular multiwire proportional chamber is placed in close proximity to the gel and the assembly placed in an intense uniform magnetic field disposed in a perpendicular manner to the rectangular face of the proportional chamber. Beta rays emitted in the direction of the proportional chamber are caused to execute helical motions which substantially preserve knowledge the coordinates of their origin in the gel. Perpendicularly oriented, parallel wire, parallel plane cathodes electronically sense the location of the ..beta..-rays from ionization generated thereby in a detection gas coupled with an electron avalanche effect resulting from the action of a parallel wire anode located therebetween. A scintillator permits the present apparatus to be rendered insensitive when signals are generated from cosmic rays incident on the proportional chamber. Resolution for concentrations of radioactive compounds in the gel exceeds 700-..mu..m. The apparatus and method of the present invention represent a significant improvement over conventional autoradiographic techniques in dynamic range, linearity and sensitivity of data collection. A concentration and position map for gel electrophoretograms having significant concentrations of labeled compounds and/or highly radioactive labeling nuclides can generally be obtained in less than one hour.

Apparatus and method for reading two-dimensional electrophoretograms containing .beta.-ray-emitting labeled compounds

DOEpatents

Anderson, Herbert L.; Kinnison, W. Wayne; Lillberg, John W.

1987-01-01

Apparatus and method for electronically reading planar two dimensional .beta.-ray emitter-labeled gel electrophoretograms. A single, flat rectangular multiwire proportional chamber is placed in close proximity to the gel and the assembly placed in an intense uniform magnetic field disposed in a perpendicular manner to the rectangular face of the proportional chamber. Beta rays emitted in the direction of the proportional chamber are caused to execute helical motions which substantially preserve knowledge of the coordinates of their origin in the gel. Perpendicularly oriented, parallel wire, parallel plane cathodes electronically sense the location of the .beta.-rays from ionization generated thereby in a detection gas coupled with an electron avalanche effect resulting from the action of a parallel wire anode located therebetween. A scintillator permits the present apparatus to be rendered insensitive when signals are generated from cosmic rays incident on the proportional chamber. Resolution for concentrations of radioactive compounds in the gel exceeds 700 .mu.m. The apparatus and method of the present invention represent a significant improvement over conventional autoradiographic techniques in dynamic range, linearity and sensitivity of data collection. A concentration and position map for gel electrophoretograms having significant concentrations of labeled compounds and/or highly radioactive labeling nuclides can generally be obtained in less than one hour.

Experimental Evidence for Quantum Tunneling Time.

PubMed

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z; Pfeifer, Thomas; Keitel, Christoph H; Moshammer, Robert

2017-07-14

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Experimental Evidence for Quantum Tunneling Time

NASA Astrophysics Data System (ADS)

Camus, Nicolas; Yakaboylu, Enderalp; Fechner, Lutz; Klaiber, Michael; Laux, Martin; Mi, Yonghao; Hatsagortsyan, Karen Z.; Pfeifer, Thomas; Keitel, Christoph H.; Moshammer, Robert

2017-07-01

The first hundred attoseconds of the electron dynamics during strong field tunneling ionization are investigated. We quantify theoretically how the electron's classical trajectories in the continuum emerge from the tunneling process and test the results with those achieved in parallel from attoclock measurements. An especially high sensitivity on the tunneling barrier is accomplished here by comparing the momentum distributions of two atomic species of slightly deviating atomic potentials (argon and krypton) being ionized under absolutely identical conditions with near-infrared laser pulses (1300 nm). The agreement between experiment and theory provides clear evidence for a nonzero tunneling time delay and a nonvanishing longitudinal momentum of the electron at the "tunnel exit."

Impact of Shock Front Rippling and Self-reformation on the Electron Dynamics at Low-Mach-number Shocks

NASA Astrophysics Data System (ADS)

Yang, Zhongwei; Lu, Quanming; Liu, Ying D.; Wang, Rui

2018-04-01

Electron dynamics at low-Mach-number collisionless shocks are investigated by using two-dimensional electromagnetic particle-in-cell simulations with various shock normal angles. We found: (1) The reflected ions and incident electrons at the shock front provide an effective mechanism for the quasi-electrostatic wave generation due to the charge-separation. A fraction of incident electrons can be effectively trapped and accelerated at the leading edge of the shock foot. (2) At quasi-perpendicular shocks, the electron trapping and reflection is nonuniform due to the shock rippling along the shock surface and is more likely to take place at some locations accompanied by intense reflected ion-beams. The electron trapping process has a periodical evolution over time due to the shock front self-reformation, which is controlled by ion dynamics. Thus, this is a cross-scale coupling phenomenon. (3) At quasi-parallel shocks, reflected ions can travel far back upstream. Consequently, quasi-electrostatic waves can be excited in the shock transition and the foreshock region. The electron trajectory analysis shows these waves can trap electrons at the foot region and reflect a fraction of them far back upstream. Simulation runs in this paper indicate that the micro-turbulence at the shock foot can provide a possible scenario for producing the reflected electron beam, which is a basic condition for the type II radio burst emission at low-Mach-number interplanetary shocks driven by Coronal Mass Ejections (CMEs).

The Properties of Lion Roars and Electron Dynamics in Mirror Mode Waves Observed by the Magnetospheric MultiScale Mission

NASA Astrophysics Data System (ADS)

Breuillard, H.; Le Contel, O.; Chust, T.; Berthomier, M.; Retino, A.; Turner, D. L.; Nakamura, R.; Baumjohann, W.; Cozzani, G.; Catapano, F.; Alexandrova, A.; Mirioni, L.; Graham, D. B.; Argall, M. R.; Fischer, D.; Wilder, F. D.; Gershman, D. J.; Varsani, A.; Lindqvist, P.-A.; Khotyaintsev, Yu. V.; Marklund, G.; Ergun, R. E.; Goodrich, K. A.; Ahmadi, N.; Burch, J. L.; Torbert, R. B.; Needell, G.; Chutter, M.; Rau, D.; Dors, I.; Russell, C. T.; Magnes, W.; Strangeway, R. J.; Bromund, K. R.; Wei, H.; Plaschke, F.; Anderson, B. J.; Le, G.; Moore, T. E.; Giles, B. L.; Paterson, W. R.; Pollock, C. J.; Dorelli, J. C.; Avanov, L. A.; Saito, Y.; Lavraud, B.; Fuselier, S. A.; Mauk, B. H.; Cohen, I. J.; Fennell, J. F.

2018-01-01

Mirror mode waves are ubiquitous in the Earth's magnetosheath, in particular behind the quasi-perpendicular shock. Embedded in these nonlinear structures, intense lion roars are often observed. Lion roars are characterized by whistler wave packets at a frequency ˜100 Hz, which are thought to be generated in the magnetic field minima. In this study, we make use of the high time resolution instruments on board the Magnetospheric MultiScale mission to investigate these waves and the associated electron dynamics in the quasi-perpendicular magnetosheath on 22 January 2016. We show that despite a core electron parallel anisotropy, lion roars can be generated locally in the range 0.05-0.2fce by the perpendicular anisotropy of electrons in a particular energy range. We also show that intense lion roars can be observed up to higher frequencies due to the sharp nonlinear peaks of the signal, which appear as sharp spikes in the dynamic spectra. As a result, a high sampling rate is needed to estimate correctly their amplitude, and the latter might have been underestimated in previous studies using lower time resolution instruments. We also present for the first-time 3-D high time resolution electron velocity distribution functions in mirror modes. We demonstrate that the dynamics of electrons trapped in the mirror mode structures are consistent with the Kivelson and Southwood (1996) model. However, these electrons can also interact with the embedded lion roars: first signatures of electron quasi-linear pitch angle diffusion and possible signatures of nonlinear interaction with high-amplitude wave packets are presented. These processes can lead to electron untrapping from mirror modes.

The Dynamics of Current Carriers In Standing Alfven Waves

NASA Astrophysics Data System (ADS)

Wright, A. N.; Allan, W.; Ruderman, M. S.; Elphic, R. C.

The acceleration of current carriers in an Alfvén wave current system is considered. The model incorporates a dipole magnetic field geometry, and we present an analyt- ical solution of the two-fluid equations by successive approximations. The leading solution corresponds to the familiar single-fluid toroidal oscillations. The next order describes the nonlinear dynamics of electrons responsible for carrying a few µAm-2 field aligned current into the ionosphere. The solution shows how most of the elec- tron acceleration in the magnetosphere occurs within 1 RE of the ionosphere, and that a parallel electric field of the order of 1 mVm-1 is reponsible for energising the electrons to 1 keV. The limitations of the electron fluid approximation are considered, and a qualitative solution including electron beams and a modified E is developed in accord with observations. We find that the electron acceleration can be nonlinear, (ve )ve > ve , as a result of our nonuniform equilibrium field geometry even when ve is less than the Alfvén speed. Our calculation also elucidates the processes through which E is generated and supported.

Excited State Dynamics in Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Miyamoto, Yoshiyuki

2004-03-01

Carbon nanotube, one of the most promising materials for nano-technology, still suffers from its imperfection in crystalline structure that will make performance of nanotube behind theoretical limit. From the first-principles simulations, I propose efficient methods to overcome the imperfection. I show that photo-induced ion dynamics can (1) identify defects in nanotubes, (2) stabilize defected nanotubes, and (3) purify contaminated nanotubes. All of these methods can be alternative to conventional heat treatments and will be important techniques for realizing nanotube-devices. Ion dynamics under electronic excitation has been simulated with use of the computer code FPSEID (First-Principles Simulation tool for Electron Ion Dynamics) [1], which combines the time-dependent density functional method [2] to classical molecular dynamics. This very challenging approach is time-consuming but can automatically treat the level alternation of differently occupied states, and can observe initiation of non-adiabatic decay of excitation. The time-dependent Kohn-Sham equation has been solved by using the Suzuki-Trotter split operator method [3], which is a numerically stable method being suitable for plane wave basis, non-local pseudopotentials, and parallel computing. This work has been done in collaboration with Prof. Angel Rubio, Prof. David Tomanek, Dr. Savas Berber and Mina Yoon. Most of present calculations have been done by using the SX5 Vector-Parallel system in the NEC Fuchu-plant, and the Earth Simulator in Yokohama Japan. [1] O. Sugino and Y. Miyamoto, Phys. Rev. B59, 2579 (1999); ibid, B66 089901(E) (2001) [2] E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984). [3] M. Suzuki, J. Phys. Soc. Jpn. 61, L3015 (1992).

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

NASA Astrophysics Data System (ADS)

Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A.

2010-09-01

The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance. Program summaryProgram title: NWChem Catalogue identifier: AEGI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Open Source Educational Community License No. of lines in distributed program, including test data, etc.: 11 709 543 No. of bytes in distributed program, including test data, etc.: 680 696 106 Distribution format: tar.gz Programming language: Fortran 77, C Computer: all Linux based workstations and parallel supercomputers, Windows and Apple machines Operating system: Linux, OS X, Windows Has the code been vectorised or parallelized?: Code is parallelized Classification: 2.1, 2.2, 3, 7.3, 7.7, 16.1, 16.2, 16.3, 16.10, 16.13 Nature of problem: Large-scale atomistic simulations of chemical and biological systems require efficient and reliable methods for ground and excited solutions of many-electron Hamiltonian, analysis of the potential energy surface, and dynamics. Solution method: Ground and excited solutions of many-electron Hamiltonian are obtained utilizing density-functional theory, many-body perturbation approach, and coupled cluster expansion. These solutions or a combination thereof with classical descriptions are then used to analyze potential energy surface and perform dynamical simulations. Additional comments: Full documentation is provided in the distribution file. This includes an INSTALL file giving details of how to build the package. A set of test runs is provided in the examples directory. The distribution file for this program is over 90 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Running time depends on the size of the chemical system, complexity of the method, number of cpu's and the computational task. It ranges from several seconds for serial DFT energy calculations on a few atoms to several hours for parallel coupled cluster energy calculations on tens of atoms or ab-initio molecular dynamics simulation on hundreds of atoms.

Design of on-board parallel computer on nano-satellite

NASA Astrophysics Data System (ADS)

You, Zheng; Tian, Hexiang; Yu, Shijie; Meng, Li

2007-11-01

This paper provides one scheme of the on-board parallel computer system designed for the Nano-satellite. Based on the development request that the Nano-satellite should have a small volume, low weight, low power cost, and intelligence, this scheme gets rid of the traditional one-computer system and dual-computer system with endeavor to improve the dependability, capability and intelligence simultaneously. According to the method of integration design, it employs the parallel computer system with shared memory as the main structure, connects the telemetric system, attitude control system, and the payload system by the intelligent bus, designs the management which can deal with the static tasks and dynamic task-scheduling, protect and recover the on-site status and so forth in light of the parallel algorithms, and establishes the fault diagnosis, restoration and system restructure mechanism. It accomplishes an on-board parallel computer system with high dependability, capability and intelligence, a flexible management on hardware resources, an excellent software system, and a high ability in extension, which satisfies with the conception and the tendency of the integration electronic design sufficiently.

Three axis electronic flight motion simulator real time control system design and implementation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Zhiyuan; Miao, Zhonghua, E-mail: zhonghua-miao@163.com; Wang, Xiaohua

2014-12-15

A three axis electronic flight motion simulator is reported in this paper including the modelling, the controller design as well as the hardware implementation. This flight motion simulator could be used for inertial navigation test and high precision inertial navigation system with good dynamic and static performances. A real time control system is designed, several control system implementation problems were solved including time unification with parallel port interrupt, high speed finding-zero method of rotary inductosyn, zero-crossing management with continuous rotary, etc. Tests were carried out to show the effectiveness of the proposed real time control system.

Three axis electronic flight motion simulator real time control system design and implementation.

PubMed

Gao, Zhiyuan; Miao, Zhonghua; Wang, Xuyong; Wang, Xiaohua

2014-12-01

A three axis electronic flight motion simulator is reported in this paper including the modelling, the controller design as well as the hardware implementation. This flight motion simulator could be used for inertial navigation test and high precision inertial navigation system with good dynamic and static performances. A real time control system is designed, several control system implementation problems were solved including time unification with parallel port interrupt, high speed finding-zero method of rotary inductosyn, zero-crossing management with continuous rotary, etc. Tests were carried out to show the effectiveness of the proposed real time control system.

Magnetospheric Multiscale Observations of the Electron Diffusion Region of Large Guide Field Magnetic Reconnection

NASA Technical Reports Server (NTRS)

Eriksson, S.; Wilder, F. D.; Ergun, R. E.; Schwartz, S. J.; Cassak, P. A.; Burch, J. L.; Chen, Li-Jen; Torbert, R. B.; Phan, T. D.; Lavraud, B.;

Ion dynamics during the parametric instabilities of a left-hand polarized Alfvén wave in a proton-electron-alpha plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gao, Xinliang; Lu, Quanming; Hao, Yufei

2014-01-01

The parametric instabilities of an Alfvén wave in a proton-electron plasma system are found to have great influence on proton dynamics, where part of the protons can be accelerated through the Landau resonance with the excited ion acoustic waves, and a beam component along the background magnetic field is formed. In this paper, with a one-dimensional hybrid simulation model, we investigate the evolution of the parametric instabilities of a monochromatic left-hand polarized Alfvén wave in a proton-electron-alpha plasma with a low beta. When the drift velocity between the protons and alpha particles is sufficiently large, the wave numbers of themore » backward daughter Alfvén waves can be cascaded toward higher values due to the modulational instability during the nonlinear evolution of the parametric instabilities, and the alpha particles are resonantly heated in both the parallel and perpendicular direction by the backward waves. On the other hand, when the drift velocity of alpha particles is small, the alpha particles are heated in the linear growth stage of the parametric instabilities due to the Landau resonance with the excited ion acoustic waves. Therefore, the heating occurs only in the parallel direction, and there is no obvious heating in the perpendicular direction. The relevance of our results to the preferential heating of heavy ions observed in the solar wind within 0.3 AU is also discussed in this paper.« less

Development and Application of a Parallel LCAO Cluster Method

NASA Astrophysics Data System (ADS)

Patton, David C.

1997-08-01

CPU intensive steps in the SCF electronic structure calculations of clusters and molecules with a first-principles LCAO method have been fully parallelized via a message passing paradigm. Identification of the parts of the code that are composed of many independent compute-intensive steps is discussed in detail as they are the most readily parallelized. Most of the parallelization involves spatially decomposing numerical operations on a mesh. One exception is the solution of Poisson's equation which relies on distribution of the charge density and multipole methods. The method we use to parallelize this part of the calculation is quite novel and is covered in detail. We present a general method for dynamically load-balancing a parallel calculation and discuss how we use this method in our code. The results of benchmark calculations of the IR and Raman spectra of PAH molecules such as anthracene (C_14H_10) and tetracene (C_18H_12) are presented. These benchmark calculations were performed on an IBM SP2 and a SUN Ultra HPC server with both MPI and PVM. Scalability and speedup for these calculations is analyzed to determine the efficiency of the code. In addition, performance and usage issues for MPI and PVM are presented.

Large Amplitude Whistler Waves and Electron Acceleration in the Earth's Radiation Belts: A Review of STEREO and Wind Observations

NASA Technical Reports Server (NTRS)

Cattell, Cynthia; Breneman, A.; Goetz, K.; Kellogg, P.; Kersten, K.; Wygant, J.; Wilson, L. B., III; Looper, Mark D.; Blake, J. Bernard; Roth, I.

2012-01-01

One of the critical problems for understanding the dynamics of Earth's radiation belts is determining the physical processes that energize and scatter relativistic electrons. We review measurements from the Wind/Waves and STEREO S/Waves waveform capture instruments of large amplitude whistler-mode waves. These observations have provided strong evidence that large amplitude (100s mV/m) whistler-mode waves are common during magnetically active periods. The large amplitude whistlers have characteristics that are different from typical chorus. They are usually nondispersive and obliquely propagating, with a large longitudinal electric field and significant parallel electric field. We will also review comparisons of STEREO and Wind wave observations with SAMPEX observations of electron microbursts. Simulations show that the waves can result in energization by many MeV and/or scattering by large angles during a single wave packet encounter due to coherent, nonlinear processes including trapping. The experimental observations combined with simulations suggest that quasilinear theoretical models of electron energization and scattering via small-amplitude waves, with timescales of hours to days, may be inadequate for understanding radiation belt dynamics.

Dynamics and Hall-edge-state mixing of localized electrons in a two-channel Mach-Zehnder interferometer

NASA Astrophysics Data System (ADS)

Bellentani, Laura; Beggi, Andrea; Bordone, Paolo; Bertoni, Andrea

2018-05-01

We present a numerical study of a multichannel electronic Mach-Zehnder interferometer, based on magnetically driven noninteracting edge states. The electron path is defined by a full-scale potential landscape on the two-dimensional electron gas at filling factor 2, assuming initially only the first Landau level as filled. We tailor the two beamsplitters with 50 % interchannel mixing and measure Aharonov-Bohm oscillations in the transmission probability of the second channel. We perform time-dependent simulations by solving the electron Schrödinger equation through a parallel implementation of the split-step Fourier method, and we describe the charge-carrier wave function as a Gaussian wave packet of edge states. We finally develop a simplified theoretical model to explain the features observed in the transmission probability, and we propose possible strategies to optimize gate performances.

New insights on boundary plasma turbulence and the Quasi-Coherent Mode in Alcator C-Mod using a Mirror Langmuir Probe

NASA Astrophysics Data System (ADS)

Labombard, Brian

2013-10-01

A ``Mirror Langmuir Probe'' (MLP) diagnostic has been used to interrogate edge plasma profiles and turbulence in Alcator C-Mod with unprecedented detail, yielding fundamental insights on the Quasi-Coherent Mode (QCM) - a mode that regulates plasma density and impurities in EDA H-modes without ELMs. The MLP employs a fast-switching, self-adapting bias scheme, recording density, electron temperature and plasma potential simultaneously at high bandwidth (~1 MHz) on each of four separate electrodes on a scanning probe. Temporal dynamics are followed in detail; wavenumber-frequency spectra and phase relationships are readily deduced. Poloidal field fluctuations are recorded separately with a two-coil, scanning probe. Results from ohmic L-mode and H-mode plasmas are reported, including key observations of the QCM: The QCM lives in a region of positive radial electric field, with a mode width (~3 mm) that spans open and closed field line regions. Remarkably large amplitude (~30%), sinusoidal bursts in density, electron temperature and plasma potential fluctuations are observed that are in phase; potential lags density by at most 10 degrees. Propagation velocity of the mode corresponds to the sum of local E × B and electron diamagnetic drift velocities - quantities that are deduced directly from time-averaged profiles. Poloidal magnetic field fluctuations project to parallel current densities of ~5 amps/cm2 in the mode layer, with significant parallel electromagnetic induction. Electron force balance is examined, unambiguously identifying the mode type. It is found that fluctuations in parallel electron pressure gradient are roughly balanced by the sum of electrostatic and electromotive forces. Thus the primary mode structure of the QCM is that of a drift-Alfven wave. Work supported by US DoE award DE-FC02-99ER54512.

Parallel computational fluid dynamics '91; Conference Proceedings, Stuttgart, Germany, Jun. 10-12, 1991

NASA Technical Reports Server (NTRS)

Reinsch, K. G. (Editor); Schmidt, W. (Editor); Ecer, A. (Editor); Haeuser, Jochem (Editor); Periaux, J. (Editor)

1992-01-01

A conference was held on parallel computational fluid dynamics and produced related papers. Topics discussed in these papers include: parallel implicit and explicit solvers for compressible flow, parallel computational techniques for Euler and Navier-Stokes equations, grid generation techniques for parallel computers, and aerodynamic simulation om massively parallel systems.

Photoisomerization and photoionization of the photoactive yellow protein chromophore in solution.

PubMed

Larsen, Delmar S; Vengris, Mikas; van Stokkum, Ivo H M; van der Horst, Michael A; de Weerd, Frank L; Hellingwerf, Klaas J; van Grondelle, Rienk

2004-04-01

Dispersed pump-dump-probe spectroscopy has the ability to characterize and identify the underlying ultrafast dynamical processes in complicated chemical and biological systems. This technique builds on traditional pump-probe techniques by exploring both ground- and excited-state dynamics and characterizing the connectivity between constituent transient states. We have used the dispersed pump-dump-probe technique to investigate the ground-state dynamics and competing excited-state processes in the excitation-induced ultrafast dynamics of thiomethyl p-coumaric acid, a model chromophore for the photoreceptor photoactive yellow protein. Our results demonstrate the parallel formation of two relaxation pathways (with multiple transient states) that jointly lead to two different types of photochemistry: cis-trans isomerization and detachment of a hydrated electron. The relative transition rates and quantum yields of both pathways have been determined. We find that the relaxation of the photoexcited chromophores involves multiple, transient ground-state intermediates and the chromophore in solution does not generate persistent photoisomerized products, but instead undergoes photoionization resulting in the generation of detached electrons and radicals. These results are of great value in interpreting the more complex dynamical changes in the optical properties of the photoactive yellow protein.

Photoisomerization and Photoionization of the Photoactive Yellow Protein Chromophore in Solution

PubMed Central

Larsen, Delmar S.; Vengris, Mikas; van Stokkum, Ivo H. M.; van der Horst, Michael A.; de Weerd, Frank L.; Hellingwerf, Klaas J.; van Grondelle, Rienk

2004-01-01

Dispersed pump-dump-probe spectroscopy has the ability to characterize and identify the underlying ultrafast dynamical processes in complicated chemical and biological systems. This technique builds on traditional pump-probe techniques by exploring both ground- and excited-state dynamics and characterizing the connectivity between constituent transient states. We have used the dispersed pump-dump-probe technique to investigate the ground-state dynamics and competing excited-state processes in the excitation-induced ultrafast dynamics of thiomethyl p-coumaric acid, a model chromophore for the photoreceptor photoactive yellow protein. Our results demonstrate the parallel formation of two relaxation pathways (with multiple transient states) that jointly lead to two different types of photochemistry: cis-trans isomerization and detachment of a hydrated electron. The relative transition rates and quantum yields of both pathways have been determined. We find that the relaxation of the photoexcited chromophores involves multiple, transient ground-state intermediates and the chromophore in solution does not generate persistent photoisomerized products, but instead undergoes photoionization resulting in the generation of detached electrons and radicals. These results are of great value in interpreting the more complex dynamical changes in the optical properties of the photoactive yellow protein. PMID:15041690

Cooperative storage of shared files in a parallel computing system with dynamic block size

DOEpatents

Bent, John M.; Faibish, Sorin; Grider, Gary

2015-11-10

Improved techniques are provided for parallel writing of data to a shared object in a parallel computing system. A method is provided for storing data generated by a plurality of parallel processes to a shared object in a parallel computing system. The method is performed by at least one of the processes and comprises: dynamically determining a block size for storing the data; exchanging a determined amount of the data with at least one additional process to achieve a block of the data having the dynamically determined block size; and writing the block of the data having the dynamically determined block size to a file system. The determined block size comprises, e.g., a total amount of the data to be stored divided by the number of parallel processes. The file system comprises, for example, a log structured virtual parallel file system, such as a Parallel Log-Structured File System (PLFS).

Ultrafast spintronics roadmap: from femtosecond spin current pulses to terahertz non-uniform spin dynamics via nano-confined spin transfer torques (Conference Presentation)

NASA Astrophysics Data System (ADS)

Melnikov, Alexey; Razdolski, Ilya; Alekhin, Alexandr; Ilin, Nikita; Meyburg, Jan; Diesing, Detlef; Roddatis, Vladimir; Rungger, Ivan; Stamenova, Maria; Sanvito, Stefano; Bovensiepen, Uwe

2016-10-01

Further development of spintronics requires miniaturization and reduction of characteristic timescales of spin dynamics combining the nanometer spatial and femtosecond temporal ranges. These demands shift the focus of interest towards the fundamental open question of the interaction of femtosecond spin current (SC) pulses with a ferromagnet (FM). The spatio-temporal properties of the spin transfer torque (STT) exerted by ultrashort SC pulses on the FM open the time domain for studying STT fingerprint on spatially non-uniform magnetization dynamics. Using the sensitivity of magneto-induced second harmonic generation to SC, we develop technique for SC monitoring. With 20 fs resolution, we demonstrate the generation of 250 fs-long SC pulses in Fe/Au/Fe/MgO(001) structures. Their temporal profile indicates (i) nearly-ballistic hot electron transport in Au and (ii) that the pulse duration is primarily determined by the thermalization time of laser-excited hot carriers in Fe. Together with strongly spin-dependent Fe/Au interface transmission calculated for these carriers, this suggests the non-thermal spin-dependent Seebeck effect dominating the generation of ultrashort SC pulses. The analysis of SC transmission/reflection at the Au/Fe interface shows that hot electron spins orthogonal to the Fe magnetization rotate gaining huge parallel (anti-parallel) projection in transmitted (reflected) SC. This is accompanied by a STT-induced perturbation of the magnetization localized at the interface, which excites the inhomogeneous high-frequency spin dynamics in the FM. Time-resolved magneto-optical studies reveal the excitation of several standing spin wave modes in the Fe film with their spectrum extending up to 0.6 THz and indicating the STT spatial confinement to 2 nm.

Controlling nonsequential double ionization of Ne with parallel-polarized two-color laser pulses.

PubMed

Luo, Siqiang; Ma, Xiaomeng; Xie, Hui; Li, Min; Zhou, Yueming; Cao, Wei; Lu, Peixiang

2018-05-14

We measure the recoil-ion momentum distributions from nonsequential double ionization of Ne by two-color laser pulses consisting of a strong 800-nm field and a weak 400-nm field with parallel polarizations. The ion momentum spectra show pronounced asymmetries in the emission direction, which depend sensitively on the relative phase of the two-color components. Moreover, the peak of the doubly charged ion momentum distribution shifts gradually with the relative phase. The shifted range is much larger than the maximal vector potential of the 400-nm laser field. Those features are well recaptured by a semiclassical model. Through analyzing the correlated electron dynamics, we found that the energy sharing between the two electrons is extremely unequal at the instant of recollison. We further show that the shift of the ion momentum corresponds to the change of the recollision time in the two-color laser field. By tuning the relative phase of the two-color components, the recollision time is controlled with attosecond precision.

Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirata, So

2003-11-20

We develop a symbolic manipulation program and program generator (Tensor Contraction Engine or TCE) that automatically derives the working equations of a well-defined model of second-quantized many-electron theories and synthesizes efficient parallel computer programs on the basis of these equations. Provided an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted by permutation operators. Subsequently, it determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes commonmore » binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWChem and UTChem computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry, Abelian point-group symmetry, and index permutation symmetry at every stage of calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for various models of configuration-interaction theory (CISD, CISDT, CISDTQ), many-body perturbation theory [MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ).« less

Shear flow driven tripolar vortices in a nonuniform electron-ion magnetoplasma with non-Maxwellian electrons

NASA Astrophysics Data System (ADS)

Masood, W.; Mirza, Arshad M.

2014-04-01

A set of nonlinear equations governing the dynamics of finite amplitude drift-ion acoustic-waves is derived for sheared ion flows parallel and perpendicular to the ambient magnetic field in the presence of Cairns and Kappa distributed electrons. It is shown that stationary solution of the nonlinear equations can be represented in the form of a tripolar vortex for specific profiles of the equilibrium sheared flows. The tripolar vortices are, however, observed to form on a scale of the order of ion Larmor radius ρ i which is calculated to be around a Kilometer for the plasma parameters found in the Saturn's E-ring. The relevance of the present investigation in planetary environments is also pointed out.

Parallel processing for nonlinear dynamics simulations of structures including rotating bladed-disk assemblies

NASA Technical Reports Server (NTRS)

Hsieh, Shang-Hsien

1993-01-01

The principal objective of this research is to develop, test, and implement coarse-grained, parallel-processing strategies for nonlinear dynamic simulations of practical structural problems. There are contributions to four main areas: finite element modeling and analysis of rotational dynamics, numerical algorithms for parallel nonlinear solutions, automatic partitioning techniques to effect load-balancing among processors, and an integrated parallel analysis system.

Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

NASA Astrophysics Data System (ADS)

Glowacki, David

Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter-chromophore couplings. The scalability of our excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.

Non-inductive current generation in fusion plasmas with turbulence

NASA Astrophysics Data System (ADS)

Wang, Weixing; Ethier, S.; Startsev, E.; Chen, J.; Hahm, T. S.; Yoo, M. G.

2017-10-01

It is found that plasma turbulence may strongly influence non-inductive current generation. This may have radical impact on various aspects of tokamak physics. Our simulation study employs a global gyrokinetic model coupling self-consistent neoclassical and turbulent dynamics with focus on electron current. Distinct phases in electron current generation are illustrated in the initial value simulation. In the early phase before turbulence develops, the electron bootstrap current is established in a time scale of a few electron collision times, which closely agrees with the neoclassical prediction. The second phase follows when turbulence begins to saturate, during which turbulent fluctuations are found to strongly affect electron current. The profile structure, amplitude and phase space structure of electron current density are all significantly modified relative to the neoclassical bootstrap current by the presence of turbulence. Both electron parallel acceleration and parallel residual stress drive are shown to play important roles in turbulence-induced current generation. The current density profile is modified in a way that correlates with the fluctuation intensity gradient through its effect on k//-symmetry breaking in fluctuation spectrum. Turbulence is shown to deduct (enhance) plasma self-generated current in low (high) collisionality regime, and the reduction of total electron current relative to the neoclassical bootstrap current increases as collisionality decreases. The implication of this result to the fully non-inductive current operation in steady state burning plasma regime should be investigated. Finally, significant non-inductive current is observed in flat pressure region, which is a nonlocal effect and results from turbulence spreading induced current diffusion. Work supported by U.S. DOE Contract DE-AC02-09-CH11466.

Numerical computation of solar neutrino flux attenuated by the MSW mechanism

NASA Astrophysics Data System (ADS)

Kim, Jai Sam; Chae, Yoon Sang; Kim, Jung Dae

1999-07-01

We compute the survival probability of an electron neutrino in its flight through the solar core experiencing the Mikheyev-Smirnov-Wolfenstein effect with all three neutrino species considered. We adopted a hybrid method that uses an accurate approximation formula in the non-resonance region and numerical integration in the non-adiabatic resonance region. The key of our algorithm is to use the importance sampling method for sampling the neutrino creation energy and position and to find the optimum radii to start and stop numerical integration. We further developed a parallel algorithm for a message passing parallel computer. By using an idea of job token, we have developed a dynamical load balancing mechanism which is effective under any irregular load distributions

Programmable synaptic devices for electronic neural nets

NASA Technical Reports Server (NTRS)

Moopenn, A.; Thakoor, A. P.

1990-01-01

The architecture, design, and operational characteristics of custom VLSI and thin film synaptic devices are described. The devices include CMOS-based synaptic chips containing 1024 reprogrammable synapses with a 6-bit dynamic range, and nonvolatile, write-once, binary synaptic arrays based on memory switching in hydrogenated amorphous silicon films. Their suitability for embodiment of fully parallel and analog neural hardware is discussed. Specifically, a neural network solution to an assignment problem of combinatorial global optimization, implemented in fully parallel hardware using the synaptic chips, is described. The network's ability to provide optimal and near optimal solutions over a time scale of few neuron time constants has been demonstrated and suggests a speedup improvement of several orders of magnitude over conventional search methods.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

NASA Astrophysics Data System (ADS)

Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

2013-08-01

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0…tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution time/parallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

A structural model for apolipoprotein C-II amyloid fibrils: experimental characterization and molecular dynamics simulations.

PubMed

Teoh, Chai Lean; Pham, Chi L L; Todorova, Nevena; Hung, Andrew; Lincoln, Craig N; Lees, Emma; Lam, Yuen Han; Binger, Katrina J; Thomson, Neil H; Radford, Sheena E; Smith, Trevor A; Müller, Shirley A; Engel, Andreas; Griffin, Michael D W; Yarovsky, Irene; Gooley, Paul R; Howlett, Geoffrey J

2011-02-04

The self-assembly of specific proteins to form insoluble amyloid fibrils is a characteristic feature of a number of age-related and debilitating diseases. Lipid-free human apolipoprotein C-II (apoC-II) forms characteristic amyloid fibrils and is one of several apolipoproteins that accumulate in amyloid deposits located within atherosclerotic plaques. X-ray diffraction analysis of aligned apoC-II fibrils indicated a simple cross-β-structure composed of two parallel β-sheets. Examination of apoC-II fibrils using transmission electron microscopy, scanning transmission electron microscopy, and atomic force microscopy indicated that the fibrils are flat ribbons composed of one apoC-II molecule per 4.7-Å rise of the cross-β-structure. Cross-linking results using single-cysteine substitution mutants are consistent with a parallel in-register structural model for apoC-II fibrils. Fluorescence resonance energy transfer analysis of apoC-II fibrils labeled with specific fluorophores provided distance constraints for selected donor-acceptor pairs located within the fibrils. These findings were used to develop a simple 'letter-G-like' β-strand-loop-β-strand model for apoC-II fibrils. Fully solvated all-atom molecular dynamics (MD) simulations showed that the model contained a stable cross-β-core with a flexible connecting loop devoid of persistent secondary structure. The time course of the MD simulations revealed that charge clusters in the fibril rearrange to minimize the effects of same-charge interactions inherent in parallel in-register models. Our structural model for apoC-II fibrils suggests that apoC-II monomers fold and self-assemble to form a stable cross-β-scaffold containing relatively unstructured connecting loops. Copyright © 2010 Elsevier Ltd. All rights reserved.

Kinetic Studies of Thin Current Sheets at Magnetosheath Jets

NASA Astrophysics Data System (ADS)

Eriksson, E.; Vaivads, A.; Khotyaintsev, Y. V.; Graham, D. B.; Yordanova, E.; Hietala, H.; Markidis, S.; Giles, B. L.; Andre, M.; Russell, C. T.; Le Contel, O.; Burch, J. L.

2017-12-01

In near-Earth space one of the most turbulent plasma environments is the magnetosheath (MSH) downstream of the quasi-parallel shock. The particle acceleration and plasma thermalization processes there are still not fully understood. Regions of strong localized currents are believed to play a key role in those processes. The Magnetospheric Multiscale (MMS) mission has sufficiently high cadence to study these processes in detail. We present details of studies of two different events that contain strong current regions inside the MSH downstream of the quasi-parallel shock. In both cases the shape of the current region is in the form of a sheet, however they show internal 3D structure on the scale of the spacecraft separation (15 and 20 km, respectively). Both current sheets have a normal magnetic field component different from zero indicating that the regions at the different sides of the current sheets are magnetically connected. Both current sheets are boundaries between two different plasma regions. Furthermore, both current sheets are observed at MSH jets. These jets are characterized by localized dynamic pressure being larger than the solar wind dynamic pressure. One current sheet does not seem to be reconnecting while the other shows reconnection signatures. Inside the non-reconnecting current sheet we observe locally accelerated electron beams along the magnetic field. At energies above the beam energy we observe a loss cone consistent with part of the hot MSH-like electrons escaping into the colder solar wind-like plasma. This suggests that the acceleration process within this current sheet is similar to the one that occurs at the bow shock, where electron beams and loss cones are also observed. Therefore, we conclude that electron beams observed in the MSH do not have to originate from the bow shock, but can also be generated locally inside the MSH. The reconnecting current sheet also shows signs of thermalization and electron acceleration processes that are discussed in detail.

Generation and evolution of anisotropic turbulence and related energy transfer in a multi-species solar wind

NASA Astrophysics Data System (ADS)

Maneva, Yana; Poedts, Stefaan

2017-04-01

The electromagnetic fluctuations in the solar wind represent a zoo of plasma waves with different properties, whose wavelengths range from largest fluid scales to the smallest dissipation scales. By nature the power spectrum of the magnetic fluctuations is anisotropic with different spectral slopes in parallel and perpendicular directions with respect to the background magnetic field. Furthermore, the magnetic field power spectra steepen as one moves from the inertial to the dissipation range and we observe multiple spectral breaks with different slopes in parallel and perpendicular direction at the ion scales and beyond. The turbulent dissipation of magnetic field fluctuations at the sub-ion scales is believed to go into local ion heating and acceleration, so that the spectral breaks are typically associated with particle energization. The gained energy can be in the form of anisotropic heating, formation of non-thermal features in the particle velocity distributions functions, and redistribution of the differential acceleration between the different ion populations. To study the relation between the evolution of the anisotropic turbulent spectra and the particle heating at the ion and sub-ion scales we perform a series of 2.5D hybrid simulations in a collisionless drifting proton-alpha plasma. We neglect the fast electron dynamics and treat the electrons as an isothermal fluid electrons, whereas the protons and a minor population of alpha particles are evolved in a fully kinetic manner. We start with a given wave spectrum and study the evolution of the magnetic field spectral slopes as a function of the parallel and perpendicular wave¬numbers. Simultaneously, we track the particle response and the energy exchange between the parallel and perpendicular scales. We observe anisotropic behavior of the turbulent power spectra with steeper slopes along the dominant energy-containing direction. This means that for parallel and quasi-parallel waves we have steeper spectral slope in parallel direction, whereas for highly oblique waves the dissipation occurs predominantly in perpendicular direction and the spectral slopes are steeper across the background magnetic field. The value of the spectral slopes depends on the angle of propagation, the spectral range, as well as the plasma properties. In general the dissipation is stronger at small scales and the corresponding spectral slopes there are steeper. For parallel and quasi-parallel propagation the prevailing energy cascade remains along the magnetic field, whereas for initially isotropic oblique turbulence the cascade develops mainly in perpendicular direction.

Dimer formation of perylene: An ultracold spectroscopic and computational study

NASA Astrophysics Data System (ADS)

Birer, Ö.; Yurtsever, E.

2015-10-01

The electronic spectra of perylene inside helium nanodroplets recorded by the depletion method are presented. The results show two broad peaks in addition to sharp monomer vibronic transitions due to dimer formation. In order to understand the details of the spectra, first the dimer formation is studied by DFT and SCS-MP2 calculations and then the electronic spectra are calculated at the minima of the potential energy surface (PES). Theoretical calculations show that there are two low-lying energetically degenerate dimer structures; namely a parallel displaced one and a rotated stacked one. PES around these minima is very flat with a number of local minima at higher energies which at the experimental temperatures cannot be populated. Even though thermodynamically these two structures are equally populated, dynamical considerations point out that in helium droplet the parallel displaced geometry is encouraged by the natural alignment of the molecules due to the acquired angular momentum following the pick-up process. The calculated spectrum of the parallel displaced geometry predicts the positions of the dimer transitions within 30 nm of the experimental spectrum. Furthermore, the difference between the two dimer transitions is accurately predicted to be about 25 nm while the experimental difference was about 20 nm. Such a small difference could only be detected due to the ultracold conditions helium nanodroplets provided.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software

PubMed Central

Martinez, Michael; Romanowska, Julia; Kokh, Daria B.; Ozboyaci, Musa; Yu, Xiaofeng; Öztürk, Mehmet Ali; Richter, Stefan

2015-01-01

The simulation of diffusional association (SDA) Brownian dynamics software package has been widely used in the study of biomacromolecular association. Initially developed to calculate bimolecular protein–protein association rate constants, it has since been extended to study electron transfer rates, to predict the structures of biomacromolecular complexes, to investigate the adsorption of proteins to inorganic surfaces, and to simulate the dynamics of large systems containing many biomacromolecular solutes, allowing the study of concentration‐dependent effects. These extensions have led to a number of divergent versions of the software. In this article, we report the development of the latest version of the software (SDA 7). This release was developed to consolidate the existing codes into a single framework, while improving the parallelization of the code to better exploit modern multicore shared memory computer architectures. It is built using a modular object‐oriented programming scheme, to allow for easy maintenance and extension of the software, and includes new features, such as adding flexible solute representations. We discuss a number of application examples, which describe some of the methods available in the release, and provide benchmarking data to demonstrate the parallel performance. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26123630

Dynamics of correlation-frozen antinodal quasiparticles in superconducting cuprates

PubMed Central

Cilento, Federico; Manzoni, Giulia; Sterzi, Andrea; Peli, Simone; Ronchi, Andrea; Crepaldi, Alberto; Boschini, Fabio; Cacho, Cephise; Chapman, Richard; Springate, Emma; Eisaki, Hiroshi; Greven, Martin; Berciu, Mona; Kemper, Alexander F.; Damascelli, Andrea; Capone, Massimo; Giannetti, Claudio; Parmigiani, Fulvio

2018-01-01

Many puzzling properties of high–critical temperature (Tc) superconducting (HTSC) copper oxides have deep roots in the nature of the antinodal quasiparticles, the elementary excitations with wave vector parallel to the Cu–O bonds. These electronic states are most affected by the onset of antiferromagnetic correlations and charge instabilities, and they host the maximum of the anisotropic superconducting gap and pseudogap. We use time-resolved extreme-ultraviolet photoemission with proper photon energy (18 eV) and time resolution (50 fs) to disclose the ultrafast dynamics of the antinodal states in a prototypical HTSC cuprate. After photoinducing a nonthermal charge redistribution within the Cu and O orbitals, we reveal a dramatic momentum-space differentiation of the transient electron dynamics. Whereas the nodal quasiparticle distribution is heated up as in a conventional metal, new quasiparticle states transiently emerge at the antinodes, similarly to what is expected for a photoexcited Mott insulator, where the frozen charges can be released by an impulsive excitation. This transient antinodal metallicity is mapped into the dynamics of the O-2p bands, thus directly demonstrating the intertwining between the low- and high-energy scales that is typical of correlated materials. Our results suggest that the correlation-driven freezing of the electrons moving along the Cu–O bonds, analogous to the Mott localization mechanism, constitutes the starting point for any model of high-Tc superconductivity and other exotic phases of HTSC cuprates. PMID:29507885

Speculation and replication in temperature accelerated dynamics

DOE PAGES

Zamora, Richard J.; Perez, Danny; Voter, Arthur F.

2018-02-12

Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similarmore » to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.« less

Speculation and replication in temperature accelerated dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zamora, Richard J.; Perez, Danny; Voter, Arthur F.

Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similarmore » to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.« less

Obstacle Avoidance and Target Acquisition for Robot Navigation Using a Mixed Signal Analog/Digital Neuromorphic Processing System

PubMed Central

Milde, Moritz B.; Blum, Hermann; Dietmüller, Alexander; Sumislawska, Dora; Conradt, Jörg; Indiveri, Giacomo; Sandamirskaya, Yulia

2017-01-01

Neuromorphic hardware emulates dynamics of biological neural networks in electronic circuits offering an alternative to the von Neumann computing architecture that is low-power, inherently parallel, and event-driven. This hardware allows to implement neural-network based robotic controllers in an energy-efficient way with low latency, but requires solving the problem of device variability, characteristic for analog electronic circuits. In this work, we interfaced a mixed-signal analog-digital neuromorphic processor ROLLS to a neuromorphic dynamic vision sensor (DVS) mounted on a robotic vehicle and developed an autonomous neuromorphic agent that is able to perform neurally inspired obstacle-avoidance and target acquisition. We developed a neural network architecture that can cope with device variability and verified its robustness in different environmental situations, e.g., moving obstacles, moving target, clutter, and poor light conditions. We demonstrate how this network, combined with the properties of the DVS, allows the robot to avoid obstacles using a simple biologically-inspired dynamics. We also show how a Dynamic Neural Field for target acquisition can be implemented in spiking neuromorphic hardware. This work demonstrates an implementation of working obstacle avoidance and target acquisition using mixed signal analog/digital neuromorphic hardware. PMID:28747883

Obstacle Avoidance and Target Acquisition for Robot Navigation Using a Mixed Signal Analog/Digital Neuromorphic Processing System.

PubMed

Milde, Moritz B; Blum, Hermann; Dietmüller, Alexander; Sumislawska, Dora; Conradt, Jörg; Indiveri, Giacomo; Sandamirskaya, Yulia

2017-01-01

Neuromorphic hardware emulates dynamics of biological neural networks in electronic circuits offering an alternative to the von Neumann computing architecture that is low-power, inherently parallel, and event-driven. This hardware allows to implement neural-network based robotic controllers in an energy-efficient way with low latency, but requires solving the problem of device variability, characteristic for analog electronic circuits. In this work, we interfaced a mixed-signal analog-digital neuromorphic processor ROLLS to a neuromorphic dynamic vision sensor (DVS) mounted on a robotic vehicle and developed an autonomous neuromorphic agent that is able to perform neurally inspired obstacle-avoidance and target acquisition. We developed a neural network architecture that can cope with device variability and verified its robustness in different environmental situations, e.g., moving obstacles, moving target, clutter, and poor light conditions. We demonstrate how this network, combined with the properties of the DVS, allows the robot to avoid obstacles using a simple biologically-inspired dynamics. We also show how a Dynamic Neural Field for target acquisition can be implemented in spiking neuromorphic hardware. This work demonstrates an implementation of working obstacle avoidance and target acquisition using mixed signal analog/digital neuromorphic hardware.

Ultrafast dynamics of differently aligned COOH-DTE-BODIPY conjugates linked to the surface of TiO2

NASA Astrophysics Data System (ADS)

Schweighöfer, Felix; Yüce, Imanuel; Dworak, Lars; Guo, Peng; Zastrow, Marc; Mayer, Kerstin; Barta, Christoph; Liebmann, Diana; Ziebart, Nandor; Rück-Braun, Karola; Wachtveitl, Josef

2018-02-01

The photoinduced dynamics of two DTE-BODIPY conjugates A, B with carboxylic acid anchoring groups coupled to the surface of TiO2 were studied by ultrafast transient absorption spectroscopy. For compound A, with an orthogonal orientation of the BODIPY chromophore and the photoswitchable DTE unit, a charge separated state could not be reliably detected. Nevertheless, besides the energy transfer from the BODIPY to the ring-closed DTE-c, indications for an electron transfer reaction were found by analyzing fluorescence quenching on TiO2 in steady state fluorescence measurements. For compound B with a parallel orientation of chromophore and photoswitch, a charge separated state was conclusively identified for the coupled dyad (TiO2) via the observation of a positive absorption signal (at λ pr  >  610 nm) at later delay times. An electron transfer rate of 7  ×  1010 s-1 can be extracted, indicating slower processes in the dyads in comparison to previously published electron transfer reactions of DTE compounds coupled to TiO2.

Ultrafast dynamics of differently aligned COOH-DTE-BODIPY conjugates linked to the surface of TiO2.

PubMed

Schweighöfer, Felix; Yüce, Imanuel; Dworak, Lars; Guo, Peng; Zastrow, Marc; Mayer, Kerstin; Barta, Christoph; Liebmann, Diana; Ziebart, Nandor; Rück-Braun, Karola; Wachtveitl, Josef

2018-01-05

The photoinduced dynamics of two DTE-BODIPY conjugates A, B with carboxylic acid anchoring groups coupled to the surface of TiO 2 were studied by ultrafast transient absorption spectroscopy. For compound A, with an orthogonal orientation of the BODIPY chromophore and the photoswitchable DTE unit, a charge separated state could not be reliably detected. Nevertheless, besides the energy transfer from the BODIPY to the ring-closed DTE-c, indications for an electron transfer reaction were found by analyzing fluorescence quenching on TiO 2 in steady state fluorescence measurements. For compound B with a parallel orientation of chromophore and photoswitch, a charge separated state was conclusively identified for the coupled dyad (TiO 2 ) via the observation of a positive absorption signal (at λ pr   >  610 nm) at later delay times. An electron transfer rate of 7  ×  10 10 s -1 can be extracted, indicating slower processes in the dyads in comparison to previously published electron transfer reactions of DTE compounds coupled to TiO 2 .

S-HARP: A parallel dynamic spectral partitioner

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sohn, A.; Simon, H.

1998-01-01

Computational science problems with adaptive meshes involve dynamic load balancing when implemented on parallel machines. This dynamic load balancing requires fast partitioning of computational meshes at run time. The authors present in this report a fast parallel dynamic partitioner, called S-HARP. The underlying principles of S-HARP are the fast feature of inertial partitioning and the quality feature of spectral partitioning. S-HARP partitions a graph from scratch, requiring no partition information from previous iterations. Two types of parallelism have been exploited in S-HARP, fine grain loop level parallelism and coarse grain recursive parallelism. The parallel partitioner has been implemented in Messagemore » Passing Interface on Cray T3E and IBM SP2 for portability. Experimental results indicate that S-HARP can partition a mesh of over 100,000 vertices into 256 partitions in 0.2 seconds on a 64 processor Cray T3E. S-HARP is much more scalable than other dynamic partitioners, giving over 15 fold speedup on 64 processors while ParaMeTiS1.0 gives a few fold speedup. Experimental results demonstrate that S-HARP is three to 10 times faster than the dynamic partitioners ParaMeTiS and Jostle on six computational meshes of size over 100,000 vertices.« less

Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.

PubMed

Lemkul, Justin A; Roux, Benoît; van der Spoel, David; MacKerell, Alexander D

2015-07-15

Explicit treatment of electronic polarization in empirical force fields used for molecular dynamics simulations represents an important advancement in simulation methodology. A straightforward means of treating electronic polarization in these simulations is the inclusion of Drude oscillators, which are auxiliary, charge-carrying particles bonded to the cores of atoms in the system. The additional degrees of freedom make these simulations more computationally expensive relative to simulations using traditional fixed-charge (additive) force fields. Thus, efficient tools are needed for conducting these simulations. Here, we present the implementation of highly scalable algorithms in the GROMACS simulation package that allow for the simulation of polarizable systems using extended Lagrangian dynamics with a dual Nosé-Hoover thermostat as well as simulations using a full self-consistent field treatment of polarization. The performance of systems of varying size is evaluated, showing that the present code parallelizes efficiently and is the fastest implementation of the extended Lagrangian methods currently available for simulations using the Drude polarizable force field. © 2015 Wiley Periodicals, Inc.

Parallel Fast Multipole Method For Molecular Dynamics

DTIC Science & Technology

2007-06-01

Parallel Fast Multipole Method For Molecular Dynamics THESIS Reid G. Ormseth, Captain, USAF AFIT/GAP/ENP/07-J02 DEPARTMENT OF THE AIR FORCE AIR...the United States Government. AFIT/GAP/ENP/07-J02 Parallel Fast Multipole Method For Molecular Dynamics THESIS Presented to the Faculty Department of...has also been provided by ‘The Art of Molecular Dynamics Simulation ’ by Dennis Rapaport. This work is the clearest treatment of the Fast Multipole

Implementation of Parallel Dynamic Simulation on Shared-Memory vs. Distributed-Memory Environments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Shuangshuang; Chen, Yousu; Wu, Di

2015-12-09

Power system dynamic simulation computes the system response to a sequence of large disturbance, such as sudden changes in generation or load, or a network short circuit followed by protective branch switching operation. It consists of a large set of differential and algebraic equations, which is computational intensive and challenging to solve using single-processor based dynamic simulation solution. High-performance computing (HPC) based parallel computing is a very promising technology to speed up the computation and facilitate the simulation process. This paper presents two different parallel implementations of power grid dynamic simulation using Open Multi-processing (OpenMP) on shared-memory platform, and Messagemore » Passing Interface (MPI) on distributed-memory clusters, respectively. The difference of the parallel simulation algorithms and architectures of the two HPC technologies are illustrated, and their performances for running parallel dynamic simulation are compared and demonstrated.« less

Picosecond phase-velocity dispersion of hypersonic phonons imaged with ultrafast electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cremons, Daniel R.; Du, Daniel X.; Flannigan, David J.

We describe the direct imaging—with four-dimensional ultrafast electron microscopy—of the emergence, evolution, dispersion, and decay of photoexcited, hypersonic coherent acoustic phonons in nanoscale germanium wedges. Coherent strain waves generated via ultrafast in situ photoexcitation were imaged propagating with initial phase velocities of up to 35 km/s across discrete micrometer-scale crystal regions. We then observe that, while each wave front travels at a constant velocity, the entire wave train evolves with a time-varying phase-velocity dispersion, displaying a single-exponential decay to the longitudinal speed of sound (5 km/s) and with a mean lifetime of 280 ps. We also find that the wavemore » trains propagate along a single in-plane direction oriented parallel to striations introduced during specimen preparation, independent of crystallographic direction. Elastic-plate modeling indicates the dynamics arise from excitation of a single, symmetric (dilatational) guided acoustic mode. Further, by precisely determining the experiment time-zero position with a plasma-lensing method, we find that wave-front emergence occurs approximately 100 ps after femtosecond photoexcitation, which matches well with Auger recombination times in germanium. We conclude by discussing the similarities between the imaged hypersonic strain-wave dynamics and electron/hole plasma-wave dynamics in strongly photoexcited semiconductors.« less

Picosecond phase-velocity dispersion of hypersonic phonons imaged with ultrafast electron microscopy

DOE PAGES

Cremons, Daniel R.; Du, Daniel X.; Flannigan, David J.

2017-12-05

We describe the direct imaging—with four-dimensional ultrafast electron microscopy—of the emergence, evolution, dispersion, and decay of photoexcited, hypersonic coherent acoustic phonons in nanoscale germanium wedges. Coherent strain waves generated via ultrafast in situ photoexcitation were imaged propagating with initial phase velocities of up to 35 km/s across discrete micrometer-scale crystal regions. We then observe that, while each wave front travels at a constant velocity, the entire wave train evolves with a time-varying phase-velocity dispersion, displaying a single-exponential decay to the longitudinal speed of sound (5 km/s) and with a mean lifetime of 280 ps. We also find that the wavemore » trains propagate along a single in-plane direction oriented parallel to striations introduced during specimen preparation, independent of crystallographic direction. Elastic-plate modeling indicates the dynamics arise from excitation of a single, symmetric (dilatational) guided acoustic mode. Further, by precisely determining the experiment time-zero position with a plasma-lensing method, we find that wave-front emergence occurs approximately 100 ps after femtosecond photoexcitation, which matches well with Auger recombination times in germanium. We conclude by discussing the similarities between the imaged hypersonic strain-wave dynamics and electron/hole plasma-wave dynamics in strongly photoexcited semiconductors.« less

Atomistic Simulations of High-intensity XFEL Pulses on Diffractive Imaging of Nano-sized System Dynamics

NASA Astrophysics Data System (ADS)

Ho, Phay; Knight, Christopher; Bostedt, Christoph; Young, Linda; Tegze, Miklos; Faigel, Gyula

2016-05-01

We have developed a large-scale atomistic computational method based on a combined Monte Carlo and Molecular Dynamics (MC/MD) method to simulate XFEL-induced radiation damage dynamics of complex materials. The MD algorithm is used to propagate the trajectories of electrons, ions and atoms forward in time and the quantum nature of interactions with an XFEL pulse is accounted for by a MC method to calculate probabilities of electronic transitions. Our code has good scalability with MPI/OpenMP parallelization, and it has been run on Mira, a petascale system at the Argonne Leardership Computing Facility, with particle number >50 million. Using this code, we have examined the impact of high-intensity 8-keV XFEL pulses on the x-ray diffraction patterns of argon clusters. The obtained patterns show strong pulse parameter dependence, providing evidence of significant lattice rearrangement and diffuse scattering. Real-space electronic reconstruction was performed using phase retrieval methods. We found that the structure of the argon cluster can be recovered with atomic resolution even in the presence of considerable radiation damage. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

2013-08-21

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f , (e.g. Verlet algorithm) is available to propagate the system from time ti (trajectory positions and velocities xi = (ri; vi)) to time ti+1 (xi+1) by xi+1 = fi(xi), the dynamics problem spanning an interval from t0 : : : tM can be transformed into a root finding problem, F(X) = [xi - f (x(i-1)]i=1;M = 0, for the trajectory variables. The root finding problem is solved using amore » variety of optimization techniques, including quasi-Newton and preconditioned quasi-Newton optimization schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed and the effectiveness of various approaches to solving the root finding problem are tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl+4H2O AIMD simulation at the MP2 level. The maximum speedup obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow TCP/IP networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl+4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. By using these algorithms we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 seconds per time step to 6.9 seconds per time step.« less

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

PubMed

Bylaska, Eric J; Weare, Jonathan Q; Weare, John H

2013-08-21

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0[ellipsis (horizontal)]tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution/timeparallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H2O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.

Parallel solution of sparse one-dimensional dynamic programming problems

NASA Technical Reports Server (NTRS)

Nicol, David M.

1989-01-01

Parallel computation offers the potential for quickly solving large computational problems. However, it is often a non-trivial task to effectively use parallel computers. Solution methods must sometimes be reformulated to exploit parallelism; the reformulations are often more complex than their slower serial counterparts. We illustrate these points by studying the parallelization of sparse one-dimensional dynamic programming problems, those which do not obviously admit substantial parallelization. We propose a new method for parallelizing such problems, develop analytic models which help us to identify problems which parallelize well, and compare the performance of our algorithm with existing algorithms on a multiprocessor.

Next Generation Extended Lagrangian Quantum-based Molecular Dynamics

NASA Astrophysics Data System (ADS)

Negre, Christian

2017-06-01

A new framework for extended Lagrangian first-principles molecular dynamics simulations is presented, which overcomes shortcomings of regular, direct Born-Oppenheimer molecular dynamics, while maintaining important advantages of the unified extended Lagrangian formulation of density functional theory pioneered by Car and Parrinello three decades ago. The new framework allows, for the first time, energy conserving, linear-scaling Born-Oppenheimer molecular dynamics simulations, which is necessary to study larger and more realistic systems over longer simulation times than previously possible. Expensive, self-consinstent-field optimizations are avoided and normal integration time steps of regular, direct Born-Oppenheimer molecular dynamics can be used. Linear scaling electronic structure theory is presented using a graph-based approach that is ideal for parallel calculations on hybrid computer platforms. For the first time, quantum based Born-Oppenheimer molecular dynamics simulation is becoming a practically feasible approach in simulations of +100,000 atoms-representing a competitive alternative to classical polarizable force field methods. In collaboration with: Anders Niklasson, Los Alamos National Laboratory.

Evolution of the axial electron cyclotron maser instability, with applications to solar microwave spikes

NASA Technical Reports Server (NTRS)

Vlahos, Loukas; Sprangle, Phillip

1987-01-01

The nonlinear evolution of cyclotron radiation from streaming and gyrating electrons in an external magnetic field is analyzed. The nonlinear dynamics of both the fields and the particles are treated fully relativistically and self-consistently. The model includes a background plasma and electrostatic effects. The analytical and numerical results show that a substantial portion of the beam particle energy can be converted to electromagnetic wave energy at frequencies far above the electron cyclotron frequency. In general, the excited radiation can propagate parallel to the magnetic field and, hence, escape gyrothermal absorption at higher cyclotron harmonics. The high-frequency Doppler-shifted cyclotron instability can have saturation efficiencies far higher than those associated with well-known instabilities of the electron cyclotron maser type. Although the analysis is general, the possibility of using this model to explain the intense radio emission observed from the sun is explored in detail.

Nongyrotropic Electrons in Guide Field Reconnection

NASA Technical Reports Server (NTRS)

Wendel, D. E.; Hesse, M.; Bessho, N.; Adrian, M. L.; Kuznetsova, M.

2016-01-01

We apply a scalar measure of nongyrotropy to the electron pressure tensor in a 2D particle-in-cell simulation of guide field reconnection and assess the corresponding electron distributions and the forces that account for the nongyrotropy. The scalar measure reveals that the nongyrotropy lies in bands that straddle the electron diffusion region and the separatrices, in the same regions where there are parallel electric fields. Analysis of electron distributions and fields shows that the nongyrotropy along the inflow and outflow separatrices emerges as a result of multiple populations of electrons influenced differently by large and small-scale parallel electric fields and by gradients in the electric field. The relevant parallel electric fields include large-scale potential ramps emanating from the x-line and sub-ion inertial scale bipolar electron holes. Gradients in the perpendicular electric field modify electrons differently depending on their phase, thus producing nongyrotropy. Magnetic flux violation occurs along portions of the separatrices that coincide with the parallel electric fields. An inductive electric field in the electron EB drift frame thus develops, which has the effect of enhancing nongyrotropies already produced by other mechanisms and under certain conditions producing their own nongyrotropy. Particle tracing of electrons from nongyrotropic populations along the inflows and outflows shows that the striated structure of nongyrotropy corresponds to electrons arriving from different source regions. We also show that the relevant parallel electric fields receive important contributions not only from the nongyrotropic portion of the electron pressure tensor but from electron spatial and temporal inertial terms as well.

Streamer properties and associated x-rays in perturbed air

NASA Astrophysics Data System (ADS)

Köhn, C.; Chanrion, O.; Babich, L. P.; Neubert, T.

2018-01-01

Streamers are ionization waves in electric discharges. One of the key ingredients of streamer propagation is an ambient gas that serves as a source of free electrons. Here, we explore the dependence of streamer dynamics on different spatial distributions of ambient air molecules. We vary the spatial profile of air parallel and perpendicular to the ambient electric field. We consider local sinusoidal perturbations of 5%-100%, as induced from discharge shock waves. We use a cylindrically symmetric particle-in-cell code to simulate the evolution of bidirectional streamers and compare the electron density, electric field, streamer velocity and electron energy of streamers in uniform air and in perturbed air. In all considered cases, the motion is driven along in decreasing air density and damped along increasing air density. Perturbations of at most 5%-10% change the velocity differences by up to approximately 40%. Perturbations perpendicular to the electric field additionally squeeze or branch streamers. Air variations can thus partly explain the difference of velocities and morphologies of streamer discharges. In cases with large perturbations, electrons gain energies of up to 30 keV compared to 100 eV in uniformly distributed air. For such perturbations parallel to the ambient electric field, we see the spontaneous initiation of a negative streamer; for perpendicular perturbations, x-rays with energies of up to 20 keV are emitted within 0.17 ns.

Sublattice parallel replica dynamics.

PubMed

Martínez, Enrique; Uberuaga, Blas P; Voter, Arthur F

2014-06-01

Exascale computing presents a challenge for the scientific community as new algorithms must be developed to take full advantage of the new computing paradigm. Atomistic simulation methods that offer full fidelity to the underlying potential, i.e., molecular dynamics (MD) and parallel replica dynamics, fail to use the whole machine speedup, leaving a region in time and sample size space that is unattainable with current algorithms. In this paper, we present an extension of the parallel replica dynamics algorithm [A. F. Voter, Phys. Rev. B 57, R13985 (1998)] by combining it with the synchronous sublattice approach of Shim and Amar [ and , Phys. Rev. B 71, 125432 (2005)], thereby exploiting event locality to improve the algorithm scalability. This algorithm is based on a domain decomposition in which events happen independently in different regions in the sample. We develop an analytical expression for the speedup given by this sublattice parallel replica dynamics algorithm and compare it with parallel MD and traditional parallel replica dynamics. We demonstrate how this algorithm, which introduces a slight additional approximation of event locality, enables the study of physical systems unreachable with traditional methodologies and promises to better utilize the resources of current high performance and future exascale computers.

3D calcite heterostructures for dynamic and deformable mineralized matrices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yi, Jaeseok; Wang, Yucai; Jiang, Yuanwen

Scales are rooted in soft tissues, and are regenerated by specialized cells. The realization of dynamic synthetic analogues with inorganic materials has been a significant challenge, because the abiological regeneration sites that could yield deterministic growth behavior are hard to form. Here we overcome this fundamental hurdle by constructing a mutable and deformable array of three-dimensional calcite heterostructures that are partially locked in silicone. Individual calcite crystals exhibit asymmetrical dumbbell shapes and are prepared by a parallel tectonic approach under ambient conditions. Furthermore, the silicone matrix immobilizes the epitaxial nucleation sites through self-templated cavities, which enables symmetry breaking in reactionmore » dynamics and scalable manipulation of the mineral ensembles. With this platform, we devise several mineral-enabled dynamic surfaces and interfaces. For example, we show that the induced growth of minerals yields localized inorganic adhesion for biological tissue and reversible focal encapsulation for sensitive components in flexible electronics.« less

3D calcite heterostructures for dynamic and deformable mineralized matrices

DOE PAGES

Yi, Jaeseok; Wang, Yucai; Jiang, Yuanwen; ...

2017-09-11

Scales are rooted in soft tissues, and are regenerated by specialized cells. The realization of dynamic synthetic analogues with inorganic materials has been a significant challenge, because the abiological regeneration sites that could yield deterministic growth behavior are hard to form. Here we overcome this fundamental hurdle by constructing a mutable and deformable array of three-dimensional calcite heterostructures that are partially locked in silicone. Individual calcite crystals exhibit asymmetrical dumbbell shapes and are prepared by a parallel tectonic approach under ambient conditions. Furthermore, the silicone matrix immobilizes the epitaxial nucleation sites through self-templated cavities, which enables symmetry breaking in reactionmore » dynamics and scalable manipulation of the mineral ensembles. With this platform, we devise several mineral-enabled dynamic surfaces and interfaces. For example, we show that the induced growth of minerals yields localized inorganic adhesion for biological tissue and reversible focal encapsulation for sensitive components in flexible electronics.« less

Dynamical diffraction imaging (topography) with X-ray synchrotron radiation

NASA Technical Reports Server (NTRS)

Kuriyama, M.; Steiner, B. W.; Dobbyn, R. C.

1989-01-01

By contrast to electron microscopy, which yields information on the location of features in small regions of materials, X-ray diffraction imaging can portray minute deviations from perfect crystalline order over larger areas. Synchrotron radiation-based X-ray optics technology uses a highly parallel incident beam to eliminate ambiguities in the interpretation of image details; scattering phenomena previously unobserved are now readily detected. Synchrotron diffraction imaging renders high-resolution, real-time, in situ observations of materials under pertinent environmental conditions possible.

Two-stage bulk electron heating in the diffusion region of anti-parallel symmetric reconnection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Le, Ari Yitzchak; Egedal, Jan; Daughton, William Scott

2016-10-13

Electron bulk energization in the diffusion region during anti-parallel symmetric reconnection entails two stages. First, the inflowing electrons are adiabatically trapped and energized by an ambipolar parallel electric field. Next, the electrons gain energy from the reconnection electric field as they undergo meandering motion. These collisionless mechanisms have been described previously, and they lead to highly structured electron velocity distributions. Furthermore, a simplified control-volume analysis gives estimates for how the net effective heating scales with the upstream plasma conditions in agreement with fully kinetic simulations and spacecraft observations.

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bylaska, Eric J., E-mail: Eric.Bylaska@pnnl.gov; Weare, Jonathan Q., E-mail: weare@uchicago.edu; Weare, John H., E-mail: jweare@ucsd.edu

2013-08-21

Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time t{sub i} (trajectory positions and velocities x{sub i} = (r{sub i}, v{sub i})) to time t{sub i+1} (x{sub i+1}) by x{sub i+1} = f{sub i}(x{sub i}), the dynamics problem spanning an interval from t{sub 0}…t{sub M} can be transformed into a root finding problem, F(X) = [x{sub i} − f(x{sub (i−1})]{sub i} {sub =1,M} = 0, for themore » trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H{sub 2}O AIMD simulation at the MP2 level. The maximum speedup ((serial execution time)/(parallel execution time) ) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing environment using very slow transmission control protocol/Internet protocol networks. Scripts written in Python that make calls to a precompiled quantum chemistry package (NWChem) are demonstrated to provide an actual speedup of 8.2 for a 2.5 ps AIMD simulation of HCl + 4H{sub 2}O at the MP2/6-31G* level. Implemented in this way these algorithms can be used for long time high-level AIMD simulations at a modest cost using machines connected by very slow networks such as WiFi, or in different time zones connected by the Internet. The algorithms can also be used with programs that are already parallel. Using these algorithms, we are able to reduce the cost of a MP2/6-311++G(2d,2p) simulation that had reached its maximum possible speedup in the parallelization of the electronic structure calculation from 32 s/time step to 6.9 s/time step.« less

Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Dayle MA; Rosso, Kevin M.

2014-07-24

The staggered cross decaheme configuration of electron transfer co-factors in the outer-membrane cytochrome MtrF may serve as a prototype for conformationally-gated multi-heme electron transport. Derived from the bacterium Shewanella oneidensis, the staggered cross configuration reveals intersecting c-type octaheme and tetraheme “wires” containing thermodynamic “hills” and “valleys”, suggesting that the protein structure may include a dynamical mechanism for conductance and pathway switching depending on enzymatic functional need. Recent molecular simulations have established the pair-wise electronic couplings, redox potentials, and reorganization energies to predict the maximum conductance along the various heme wire pathways by sequential hopping of a single electron (PNAS (2014)more » 11,611-616). Here, we expand this information with classical molecular and statistical mechanics calculations of large-amplitude protein dynamics in MtrF, to address its potential to modulate pathway conductance, including assessment of the effect of the total charge state. Explicit solvent molecular dynamics simulations of fully oxidized and fully reduced MtrF employing ten independent 50-ns simulations at 300 K and 1 atm showed that reduced MtrF is more expanded and explores more conformational space than oxidized MtrF, and that heme reduction leads to increased heme solvent exposure. The slowest mode of collective decaheme motion is 90% similar between the oxidized and reduced states, and consists primarily of inter-heme separation with minor rotational contributions. The frequency of this motion is 1.7×107 s 1 for fully-oxidized and fully-reduced MtrF, respectively, slower than the downhill electron transfer rates between stacked heme pairs at the octaheme termini and faster than the electron transfer rates between parallel hemes in the tetraheme chain. This implies that MtrF uses slow conformational fluctuations to modulate electron flow along the octaheme pathway, apparently for the purpose of increasing the residence time of electrons on lowest potential hemes 4 and 9. This apparent gating mechanism should increase the success rate of electron transfer from MtrF to low potential environmental acceptors via these two solvent-exposed hemes.« less

MMS Multipoint Analysis of the Dynamics, Evolution, and Particle Acceleration Mechanisms Inside FTEs at Earth's Subsolar Magnetopause

NASA Astrophysics Data System (ADS)

Akhavan-Tafti, M.; Slavin, J. A.; Eastwood, J. P.; Cassak, P.; Gershman, D. J.; Zhao, C.

2017-12-01

Flux Transfer Events (FTEs) are transient signatures of magnetic reconnection at the dayside magnetopause and play significant roles in determining the rate of reconnection and accelerating particles. This study investigates the magnetohydrodynamic forces inside and outside FTEs to infer the process through which these structures become force-free and uses electron dynamics to study the mechanisms for particle acceleration within the FTE. Akhavan-Tafti et al. [2017] demonstrated that ion-scale FTEs contain regions of elevated plasma density which greatly contribute to plasma pressure forces inside FTEs. It is shown that as FTEs evolve, the plasma is evacuated as the core magnetic field strengthens, hence becoming more force-free. The neighboring ion-scale FTEs formed at the subsolar magnetopause due to multiple X-line reconnection are forced to interact, and likely coalesce. Entropy is invoked to motivate the discussion on the essential role of coalescence in reconfiguring magnetic fields and current density distributions inside FTEs to allow for the adiabatic growth of these structures. Here, we present observational evidence which shows that, in the absence of coalescence, FTEs can become less force free. Local electron kinematics is studied to compare the contributions of parallel electric field, Fermi acceleration, and betatron acceleration mechanisms to particle heating. Acceleration due to parallel electric fields are shown to be dominant in the vicinity of the reconnection site while betatron acceleration controls perpendicular heating inside the FTE in the presence of magnetic pressure gradients. In the downstream of the reconnection site, the `freshly' reconnected field lines start to straighten due to the magnetic curvature force. Straightening field lines accelerate trapped electrons parallel to the local magnetic field (i.e., first-order Fermi acceleration). These acceleration mechanisms are shown to explain the observed anisotropic pitch angle distributions at the core and at the edges of FTEs. Finally, the forces inside non-flux rope-type FTEs (due to coalescence, expansion, contraction, or division) are shown to contribute to selective plasma heating, hence giving rise to anisotropic plasma temperatures and the subsequent wave activities (e.g. propagation of whistler waves).

An Efficient Fuzzy Controller Design for Parallel Connected Induction Motor Drives

NASA Astrophysics Data System (ADS)

Usha, S.; Subramani, C.

2018-04-01

Generally, an induction motors are highly non-linear and has a complex time varying dynamics. This makes the speed control of an induction motor a challenging issue in the industries. But, due to the recent trends in the power electronic devices and intelligent controllers, the speed control of the induction motor is achieved by including non-linear characteristics also. Conventionally a single inverter is used to run one induction motor in industries. In the traction applications, two or more inductions motors are operated in parallel to reduce the size and cost of induction motors. In this application, the parallel connected induction motors can be driven by a single inverter unit. The stability problems may introduce in the parallel operation under low speed operating conditions. Hence, the speed deviations should be reduce with help of suitable controllers. The speed control of the parallel connected system is performed by PID controller and fuzzy logic controller. In this paper the speed response of the induction motor for the rating of IHP, 1440 rpm, and 50Hz with these controller are compared in time domain specifications. The stability analysis of the system also performed under low speed using matlab platform. The hardware model is developed for speed control using fuzzy logic controller which exhibited superior performances over the other controller.

Towards Efficient and Accurate Description of Many-Electron Problems: Developments of Static and Time-Dependent Electronic Structure Methods

NASA Astrophysics Data System (ADS)

Ding, Feizhi

Understanding electronic behavior in molecular and nano-scale systems is fundamental to the development and design of novel technologies and materials for application in a variety of scientific contexts from fundamental research to energy conversion. This dissertation aims to provide insights into this goal by developing novel methods and applications of first-principle electronic structure theory. Specifically, we will present new methods and applications of excited state multi-electron dynamics based on the real-time (RT) time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) formalism, and new development of the multi-configuration self-consist field theory (MCSCF) for modeling ground-state electronic structure. The RT-TDHF/TDDFT based developments and applications can be categorized into three broad and coherently integrated research areas: (1) modeling of the interaction between moleculars and external electromagnetic perturbations. In this part we will first prove both analytically and numerically the gauge invariance of the TDHF/TDDFT formalisms, then we will present a novel, efficient method for calculating molecular nonlinear optical properties, and last we will study quantum coherent plasmon in metal namowires using RT-TDDFT; (2) modeling of excited-state charge transfer in molecules. In this part, we will investigate the mechanisms of bridge-mediated electron transfer, and then we will introduce a newly developed non-equilibrium quantum/continuum embedding method for studying charge transfer dynamics in solution; (3) developments of first-principles spin-dependent many-electron dynamics. In this part, we will present an ab initio non-relativistic spin dynamics method based on the two-component generalized Hartree-Fock approach, and then we will generalized it to the two-component TDDFT framework and combine it with the Ehrenfest molecular dynamics approach for modeling the interaction between electron spins and nuclear motion. All these developments and applications will open up new computational and theoretical tools to be applied to the development and understanding of chemical reactions, nonlinear optics, electromagnetism, and spintronics. Lastly, we present a new algorithm for large-scale MCSCF calculations that can utilize massively parallel machines while still maintaining optimal performance for each single processor. This will great improve the efficiency in the MCSCF calculations for studying chemical dissociation and high-accuracy quantum-mechanical simulations.

D-brane solutions under market panic

NASA Astrophysics Data System (ADS)

Pincak, Richard

The relativistic quantum mechanic approach is used to develop stock market dynamics. The relativistic is conceptional here as the meaning of big external volatility or volatility shock on a financial market. We used a differential geometry approach with the parallel transport of prices to obtain a direct shift of the stock price movement. The prices are represented here as electrons with different spin orientation. Up and down orientations of the spin particle are likened here to an increase or a decrease of stock prices. The parallel transport of stock prices is enriched by Riemann curvature, which describes some arbitrage opportunities in the market. To solve the stock-price dynamics, we used the Dirac equation for bispinors on the spherical brane-world. We found out that when a spherical brane is abbreviated to the disk on the equator, we converge to the ideal behavior of financial market where Black-Scholes as well as semi-classical equations are sufficient. Full spherical brane-world scenarios can describe non-equilibrium market behavior where all arbitrage opportunities as well as transaction costs are taken into account. Real application of the model to the option pricing was done. The model developed in this paper brings quantitative different results of option pricing dynamics in the case of nonzero Riemann curvature.

On the inward drift of runaway electrons during the plateau phase of runaway current

DOE PAGES

Hu, Di; Qin, Hong

2016-03-29

The well observed inward drift of current carrying runaway electrons during runaway plateau phase after disruption is studied by considering the phase space dynamic of runaways in a large aspect ratio toroidal system. We consider the case where the toroidal field is unperturbed and the toroidal symmetry of the system is preserved. The balance between the change in canonical angular momentum and the input of mechanical angular momentum in such a system requires runaways to drift horizontally in configuration space for any given change in momentum space. The dynamic of this drift can be obtained by integrating the modified Euler-Lagrangemore » equation over one bounce time. It is then found that runaway electrons will always drift inward as long as they are decelerating. This drift motion is essentially non-linear, since the current is carried by runaways themselves, and any runaway drift relative to the magnetic axis will cause further displacement of the axis itself. A simplified analytical model is constructed to describe such inward drift both in the ideal wall case and no wall case, and the runaway current center displacement as a function of parallel momentum variation is obtained. The time scale of such displacement is estimated by considering effective radiation drag, which shows reasonable agreement with the observed displacement time scale. Furthermore, this indicates that the phase space dynamic studied here plays a major role in the horizontal displacement of runaway electrons during plateau phase. (C) 2016 AIP Publishing LLC.« less

On the inward drift of runaway electrons during the plateau phase of runaway current

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Di, E-mail: hudi-2@pku.edu.cn; Qin, Hong; School of Nuclear Science and Technology and Department of Modern Physics, University of Science and Technology of China, Hefei 230026

The well observed inward drift of current carrying runaway electrons during runaway plateau phase after disruption is studied by considering the phase space dynamic of runaways in a large aspect ratio toroidal system. We consider the case where the toroidal field is unperturbed and the toroidal symmetry of the system is preserved. The balance between the change in canonical angular momentum and the input of mechanical angular momentum in such a system requires runaways to drift horizontally in configuration space for any given change in momentum space. The dynamic of this drift can be obtained by integrating the modified Euler-Lagrangemore » equation over one bounce time. It is then found that runaway electrons will always drift inward as long as they are decelerating. This drift motion is essentially non-linear, since the current is carried by runaways themselves, and any runaway drift relative to the magnetic axis will cause further displacement of the axis itself. A simplified analytical model is constructed to describe such inward drift both in the ideal wall case and no wall case, and the runaway current center displacement as a function of parallel momentum variation is obtained. The time scale of such displacement is estimated by considering effective radiation drag, which shows reasonable agreement with the observed displacement time scale. This indicates that the phase space dynamic studied here plays a major role in the horizontal displacement of runaway electrons during plateau phase.« less

On the inward drift of runaway electrons during the plateau phase of runaway current

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Di; Qin, Hong

The well observed inward drift of current carrying runaway electrons during runaway plateau phase after disruption is studied by considering the phase space dynamic of runaways in a large aspect ratio toroidal system. We consider the case where the toroidal field is unperturbed and the toroidal symmetry of the system is preserved. The balance between the change in canonical angular momentum and the input of mechanical angular momentum in such a system requires runaways to drift horizontally in configuration space for any given change in momentum space. The dynamic of this drift can be obtained by integrating the modified Euler-Lagrangemore » equation over one bounce time. It is then found that runaway electrons will always drift inward as long as they are decelerating. This drift motion is essentially non-linear, since the current is carried by runaways themselves, and any runaway drift relative to the magnetic axis will cause further displacement of the axis itself. A simplified analytical model is constructed to describe such inward drift both in the ideal wall case and no wall case, and the runaway current center displacement as a function of parallel momentum variation is obtained. The time scale of such displacement is estimated by considering effective radiation drag, which shows reasonable agreement with the observed displacement time scale. Furthermore, this indicates that the phase space dynamic studied here plays a major role in the horizontal displacement of runaway electrons during plateau phase. (C) 2016 AIP Publishing LLC.« less

Separability and dynamical symmetry of Quantum Dots

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, P.-M., E-mail: zhpm@impcas.ac.cn; Zou, L.-P., E-mail: zoulp@impcas.ac.cn; Horvathy, P.A., E-mail: horvathy@lmpt.univ-tours.fr

2014-02-15

The separability and Runge–Lenz-type dynamical symmetry of the internal dynamics of certain two-electron Quantum Dots, found by Simonović et al. (2003), are traced back to that of the perturbed Kepler problem. A large class of axially symmetric perturbing potentials which allow for separation in parabolic coordinates can easily be found. Apart from the 2:1 anisotropic harmonic trapping potential considered in Simonović and Nazmitdinov (2013), they include a constant electric field parallel to the magnetic field (Stark effect), the ring-shaped Hartmann potential, etc. The harmonic case is studied in detail. -- Highlights: • The separability of Quantum Dots is derived frommore » that of the perturbed Kepler problem. • Harmonic perturbation with 2:1 anisotropy is separable in parabolic coordinates. • The system has a conserved Runge–Lenz type quantity.« less

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

PubMed

Bellucci, Michael A; Coker, David F

2011-07-28

We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

Selective ultrafast probing of transient hot chemisorbed and precursor states of CO on Ru(0001).

PubMed

Beye, M; Anniyev, T; Coffee, R; Dell'Angela, M; Föhlisch, A; Gladh, J; Katayama, T; Kaya, S; Krupin, O; Møgelhøj, A; Nilsson, A; Nordlund, D; Nørskov, J K; Öberg, H; Ogasawara, H; Pettersson, L G M; Schlotter, W F; Sellberg, J A; Sorgenfrei, F; Turner, J J; Wolf, M; Wurth, W; Oström, H

2013-05-03

We have studied the femtosecond dynamics following optical laser excitation of CO adsorbed on a Ru surface by monitoring changes in the occupied and unoccupied electronic structure using ultrafast soft x-ray absorption and emission. We recently reported [M. Dell'Angela et al. Science 339, 1302 (2013)] a phonon-mediated transition into a weakly adsorbed precursor state occurring on a time scale of >2 ps prior to desorption. Here we focus on processes within the first picosecond after laser excitation and show that the metal-adsorbate coordination is initially increased due to hot-electron-driven vibrational excitations. This process is faster than, but occurs in parallel with, the transition into the precursor state. With resonant x-ray emission spectroscopy, we probe each of these states selectively and determine the respective transient populations depending on optical laser fluence. Ab initio molecular dynamics simulations of CO adsorbed on Ru(0001) were performed at 1500 and 3000 K providing insight into the desorption process.

Capacitively coupled hydrogen plasmas sustained by tailored voltage waveforms: excitation dynamics and ion flux asymmetry

DOE PAGES

Bruneau, B.; Diomede, P.; Economou, D. J.; ...

2016-06-08

Parallel plate capacitively coupled plasmas in hydrogen at relatively high pressure (~1 Torr) are excited with tailored voltage waveforms containing up to five frequencies. Predictions of a hybrid model combining a particle-in-cell simulation with Monte Carlo collisions and a fluid model are compared to phase resolved optical emission spectroscopy measurements, yielding information on the dynamics of the excitation rate in these discharges. When the discharge is excited with amplitude asymmetric waveforms, the discharge becomes electrically asymmetric, with different ion energies at each of the two electrodes. Unexpectedly, large differences in themore » $$\\text{H}_{2}^{+}$$ fluxes to each of the two electrodes are caused by the different $$\\text{H}_{3}^{+}$$ energies. When the discharge is excited with slope asymmetric waveforms, only weak electrical asymmetry of the discharge is observed. In this case, electron power absorption due to fast sheath expansion at one electrode is balanced by electron power absorption at the opposite electrode due to a strong electric field reversal.« less

Reflected Charged Particle Populations around Dipolar Lunar Magnetic Anomalies

NASA Astrophysics Data System (ADS)

Deca, Jan; Divin, Andrey

2016-10-01

In this work we analyze and compare the reflected particle populations for both a horizontal and a vertical dipole model embedded in the lunar surface, representing the solar wind interaction with two different lunar magnetic anomaly (LMA) structures. Using the 3D full-kinetic electromagnetic code iPic3D, in combination with a test-particle approach to generate particle trajectories, we focus on the ion and electron dynamics. Whereas the vertical model electrostatically reflects ions upward under both near-parallel and near-perpendicular angles with respect to the lunar surface, the horizontal model only has a significant shallow component. Characterizing the electron dynamics, we find that the interplay of the mini-magnetosphere electric and magnetic fields is capable of temporarily trapping low-energy electrons and possibly ejecting them upstream. Our results are in agreement with recent high-resolution observations. Low- to medium-altitude ion and electron observations might be excellent indicators to complement orbital magnetic field measurements and better uncover the underlying magnetic field structure. The latter is of particular importance in defining the correlation between LMAs and lunar swirls, and further testing the solar wind shielding hypothesis for albedo markings due to space weathering. Observing more reflected ions does not necessarily point to the existence of a mini-magnetosphere.

REFLECTED CHARGED PARTICLE POPULATIONS AROUND DIPOLAR LUNAR MAGNETIC ANOMALIES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deca, Jan; Divin, Andrey

2016-10-01

In this work we analyze and compare the reflected particle populations for both a horizontal and a vertical dipole model embedded in the lunar surface, representing the solar wind interaction with two different lunar magnetic anomaly (LMA) structures. Using the 3D full-kinetic electromagnetic code iPic3D, in combination with a test-particle approach to generate particle trajectories, we focus on the ion and electron dynamics. Whereas the vertical model electrostatically reflects ions upward under both near-parallel and near-perpendicular angles with respect to the lunar surface, the horizontal model only has a significant shallow component. Characterizing the electron dynamics, we find that themore » interplay of the mini-magnetosphere electric and magnetic fields is capable of temporarily trapping low-energy electrons and possibly ejecting them upstream. Our results are in agreement with recent high-resolution observations. Low- to medium-altitude ion and electron observations might be excellent indicators to complement orbital magnetic field measurements and better uncover the underlying magnetic field structure. The latter is of particular importance in defining the correlation between LMAs and lunar swirls, and further testing the solar wind shielding hypothesis for albedo markings due to space weathering. Observing more reflected ions does not necessarily point to the existence of a mini-magnetosphere.« less

Parallel dynamics between non-Hermitian and Hermitian systems

NASA Astrophysics Data System (ADS)

Wang, P.; Lin, S.; Jin, L.; Song, Z.

2018-06-01

We reveals a connection between non-Hermitian and Hermitian systems by studying the connection between a family of non-Hermitian and Hermitian Hamiltonians based on exact solutions. In general, for a dynamic process in a non-Hermitian system H , there always exists a parallel dynamic process governed by the corresponding Hermitian conjugate system H†. We show that a linear superposition of the two parallel dynamics is exactly equivalent to the time evolution of a state under a Hermitian Hamiltonian H , and we present the relations between {H ,H ,H†} .

Spin resonance and spin fluctuations in a quantum wire

NASA Astrophysics Data System (ADS)

Pokrovsky, V. L.

2017-02-01

This is a review of theoretical works on spin resonance in a quantum wire associated with the spin-orbit interaction. We demonstrate that the spin-orbit induced internal "magnetic field" leads to a narrow spin-flip resonance at low temperatures in the absence of an applied magnetic field. An applied dc magnetic field perpendicular to and small compared with the spin-orbit field enhances the resonance absorption by several orders of magnitude. The component of applied field parallel to the spin-orbit field separates the resonance frequencies of right and left movers and enables a linearly polarized ac electric field to produce a dynamic magnetization as well as electric and spin currents. We start with a simple model of noninteracting electrons and then consider the interaction that is not weak in 1d electron system. We show that electron spin resonance in the spin-orbit field persists in the Luttinger liquid. The interaction produces an additional singularity (cusp) in the spin-flip channel associated with the plasma oscillation. As it was shown earlier by Starykh and his coworkers, the interacting 1d electron system in the external field with sufficiently large parallel component becomes unstable with respect to the appearance of a spin-density wave. This instability suppresses the spin resonance. The observation of the electron spin resonance in a thin wires requires low temperature and high intensity of electromagnetic field in the terahertz diapason. The experiment satisfying these two requirements is possible but rather difficult. An alternative approach that does not require strong ac field is to study two-time correlations of the total spin of the wire with an optical method developed by Crooker and coworkers. We developed theory of such correlations. We prove that the correlation of the total spin component parallel to the internal magnetic field is dominant in systems with the developed spin-density waves but it vanishes in Luttinger liquid. Thus, the measurement of spin correlations is a diagnostic tool to distinguish between the two states of electronic liquid in the quantum wire.

A New Approach to Parallel Dynamic Partitioning for Adaptive Unstructured Meshes

NASA Technical Reports Server (NTRS)

Heber, Gerd; Biswas, Rupak; Gao, Guang R.

1999-01-01

Classical mesh partitioning algorithms were designed for rather static situations, and their straightforward application in a dynamical framework may lead to unsatisfactory results, e.g., excessive data migration among processors. Furthermore, special attention should be paid to their amenability to parallelization. In this paper, a novel parallel method for the dynamic partitioning of adaptive unstructured meshes is described. It is based on a linear representation of the mesh using self-avoiding walks.

A Generalized Electron Heat Flow Relation and its Connection to the Thermal Force and the Solar Wind Parallel Electric Field

NASA Astrophysics Data System (ADS)

Scudder, J. D.

2017-12-01

Enroute to a new formulation of the heat law for the solar wind plasma the role of the invariably neglected, but omnipresent, thermal force for the multi-fluid physics of the corona and solar wind expansion will be discussed. This force (a) controls the size of the collisional ion electron energy exchange, favoring the thermal vs supra thermal electrons; (b) occurs whenever heat flux occurs; (c) remains after the electron and ion fluids come to a no slip, zero parallel current, equilibrium; (d) enhances the equilibrium parallel electric field; but (e) has a size that is theoretically independent of the electron collision frequency - allowing its importance to persist far up into the corona where collisions are invariably ignored in first approximation. The constituent parts of the thermal force allow the derivation of a new generalized electron heat flow relation that will be presented. It depends on the separate field aligned divergences of electron and ion pressures and the gradients of the ion gravitational potential and parallel flow energies and is based upon a multi-component electron distribution function. The new terms in this heat law explicitly incorporate the astrophysical context of gradients, acceleration and external forces that make demands on the parallel electric field and quasi-neutrality; essentially all of these effects are missing in traditional formulations.

Quantitative three-dimensional dynamic imaging of structure and function of the cardiopulmonary and circulatory systems in all regions of the body

NASA Technical Reports Server (NTRS)

Sturm, R. E.; Ritman, E. L.; Wood, E. H.

1975-01-01

The background for, and design of a third generation, general purpose, all electronic spatial scanning system, the DSR is described. Its specified performance capabilities provide dynamic and stop action three dimensional spatial reconstructions of any portion of the body based on a minimum exposure time of 0.01 second for each 28 multiplanar 180 deg scanning set, a maximum scan repetition rate of sixty 28 multiplane scan sets per second, each scan set consisting of a maximum of 240 parallel cross sections of a minimum thickness of 0.9 mm, and encompassing a maximum cylindrical volume about 23 cm in length and up to 38 cm in diameter.

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model.

PubMed

Sisto, Aaron; Stross, Clem; van der Kamp, Marc W; O'Connor, Michael; McIntosh-Smith, Simon; Johnson, Graham T; Hohenstein, Edward G; Manby, Fred R; Glowacki, David R; Martinez, Todd J

2017-06-14

We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail - enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2. Part one of this article is focussed on calibrating our ab initio exciton Hamiltonian using two key parameters: a shift δ, which corrects for the error in TDDFT vertical excitation energies; and an effective dielectric constant ε, which describes the average screening of the transition-dipole coupling between chromophores. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, we tune the values of both δ and ε through fitting to the thermally broadened experimental absorption spectrum, giving a linear absorption spectrum that agrees reasonably well with experiment. In part two of this article, we construct a time-resolved picture of the coupled vibrational and excitation energy transfer (EET) dynamics in the sub-picosecond regime following photo-excitation. Assuming Franck-Condon excitation of a narrow eigenstate band centred at 800 nm, we use surface hopping to follow a single nonadiabatic dynamics trajectory within the full eigenstate manifold. Consistent with experimental data, this trajectory gives timescales for B800→B850 population transfer (τ B800→B850 ) between 650-1050 fs, and B800 population decay (τ 800→ ) between 10-50 fs. The dynamical picture that emerges is one of rapidly fluctuating LH2 eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the atomic vibrations of the constituent chromophores. The eigenstate fluctuations arise from disorder that is driven by vibrational dynamics with multiple characteristic timescales. The scalability of our ab initio excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.

Test-electron analysis of the magnetic reconnection topology

NASA Astrophysics Data System (ADS)

Borgogno, D.; Perona, A.; Grasso, D.

2017-12-01

Three-dimensional (3D) investigations of the magnetic reconnection field topology in space and laboratory plasmas have identified the abidance of magnetic coherent structures in the stochastic region, which develop during the nonlinear stage of the reconnection process. Further analytical and numerical analyses highlighted the efficacy of some of these structures in limiting the magnetic transport. The question then arises as to what is the possible role played by these patterns in the dynamics of the plasma particles populating the chaotic region. In order to explore this aspect, we provide a detailed description of the nonlinear 3D magnetic field topology in a collisionless magnetic reconnection event with a strong guide field. In parallel, we study the evolution of a population of test electrons in the guiding-center approximation all along the reconnection process. In particular, we focus on the nonlinear spatial redistribution of the initially thermal electrons and show how the electron dynamics in the stochastic region depends on the sign and on the value of their velocities. While the particles with the highest positive speed populate the coherent current structures that survive in the chaotic sea, the presence of the manifolds calculated in the stochastic region defines the confinement area for the electrons with the largest negative velocity. These results stress the link between the magnetic topology and the electron motion and contribute to the overall picture of a non-stationary fluid magnetic reconnection description in a geometry proper to physical systems where the effects of the curvature can be neglected.

PIC simulations of wave-particle interactions with an initial electron velocity distribution from a kinetic ring current model

DOE PAGES

Yu, Yiqun; Delzanno, Gian Luca; Jordanova, Vania Koleva; ...

2017-07-15

Whistler wave-particle interactions play an important role in the Earth inner magnetospheric dynamics and have been the subject of numerous investigations. By running a global kinetic ring current model (RAM-SCB) in a storm event occurred on Oct 23–24 2002, we obtain the ring current electron distribution at a selected location at MLT of 9 and L of 6 where the electron distribution is composed of a warm population in the form of a partial ring in the velocity space (with energy around 15 keV) in addition to a cool population with a Maxwellian-like distribution. The warm population is likely frommore » the injected plasma sheet electrons during substorm injections that supply fresh source to the inner magnetosphere. These electron distributions are then used as input in an implicit particle-in-cell code (iPIC3D) to study whistler-wave generation and the subsequent wave-particle interactions. Here, we find that whistler waves are excited and propagate in the quasi-parallel direction along the background magnetic field. Several different wave modes are instantaneously generated with different growth rates and frequencies. The wave mode at the maximum growth rate has a frequency around 0.62ω ce, which corresponds to a parallel resonant energy of 2.5 keV. Linear theory analysis of wave growth is in excellent agreement with the simulation results. These waves grow initially due to the injected warm electrons and are later damped due to cyclotron absorption by electrons whose energy is close to the resonant energy and can effectively attenuate waves. The warm electron population overall experiences net energy loss and anisotropy drop while moving along the diffusion surfaces towards regions of lower phase space density, while the cool electron population undergoes heating when the waves grow, suggesting the cross-population interactions.« less

PIC simulations of wave-particle interactions with an initial electron velocity distribution from a kinetic ring current model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Yiqun; Delzanno, Gian Luca; Jordanova, Vania Koleva

Whistler wave-particle interactions play an important role in the Earth inner magnetospheric dynamics and have been the subject of numerous investigations. By running a global kinetic ring current model (RAM-SCB) in a storm event occurred on Oct 23–24 2002, we obtain the ring current electron distribution at a selected location at MLT of 9 and L of 6 where the electron distribution is composed of a warm population in the form of a partial ring in the velocity space (with energy around 15 keV) in addition to a cool population with a Maxwellian-like distribution. The warm population is likely frommore » the injected plasma sheet electrons during substorm injections that supply fresh source to the inner magnetosphere. These electron distributions are then used as input in an implicit particle-in-cell code (iPIC3D) to study whistler-wave generation and the subsequent wave-particle interactions. Here, we find that whistler waves are excited and propagate in the quasi-parallel direction along the background magnetic field. Several different wave modes are instantaneously generated with different growth rates and frequencies. The wave mode at the maximum growth rate has a frequency around 0.62ω ce, which corresponds to a parallel resonant energy of 2.5 keV. Linear theory analysis of wave growth is in excellent agreement with the simulation results. These waves grow initially due to the injected warm electrons and are later damped due to cyclotron absorption by electrons whose energy is close to the resonant energy and can effectively attenuate waves. The warm electron population overall experiences net energy loss and anisotropy drop while moving along the diffusion surfaces towards regions of lower phase space density, while the cool electron population undergoes heating when the waves grow, suggesting the cross-population interactions.« less

Cavity-photon contribution to the effective interaction of electrons in parallel quantum dots

NASA Astrophysics Data System (ADS)

Gudmundsson, Vidar; Sitek, Anna; Abdullah, Nzar Rauf; Tang, Chi-Shung; Manolescu, Andrei

2016-05-01

A single cavity photon mode is expected to modify the Coulomb interaction of an electron system in the cavity. Here we investigate this phenomena in a parallel double quantum dot system. We explore properties of the closed system and the system after it has been opened up for electron transport. We show how results for both cases support the idea that the effective electron-electron interaction becomes more repulsive in the presence of a cavity photon field. This can be understood in terms of the cavity photons dressing the polarization terms in the effective mutual electron interaction leading to nontrivial delocalization or polarization of the charge in the double parallel dot potential. In addition, we find that the effective repulsion of the electrons can be reduced by quadrupolar collective oscillations excited by an external classical dipole electric field.

Parallel Processing of Broad-Band PPM Signals

NASA Technical Reports Server (NTRS)

Gray, Andrew; Kang, Edward; Lay, Norman; Vilnrotter, Victor; Srinivasan, Meera; Lee, Clement

2010-01-01

A parallel-processing algorithm and a hardware architecture to implement the algorithm have been devised for timeslot synchronization in the reception of pulse-position-modulated (PPM) optical or radio signals. As in the cases of some prior algorithms and architectures for parallel, discrete-time, digital processing of signals other than PPM, an incoming broadband signal is divided into multiple parallel narrower-band signals by means of sub-sampling and filtering. The number of parallel streams is chosen so that the frequency content of the narrower-band signals is low enough to enable processing by relatively-low speed complementary metal oxide semiconductor (CMOS) electronic circuitry. The algorithm and architecture are intended to satisfy requirements for time-varying time-slot synchronization and post-detection filtering, with correction of timing errors independent of estimation of timing errors. They are also intended to afford flexibility for dynamic reconfiguration and upgrading. The architecture is implemented in a reconfigurable CMOS processor in the form of a field-programmable gate array. The algorithm and its hardware implementation incorporate three separate time-varying filter banks for three distinct functions: correction of sub-sample timing errors, post-detection filtering, and post-detection estimation of timing errors. The design of the filter bank for correction of timing errors, the method of estimating timing errors, and the design of a feedback-loop filter are governed by a host of parameters, the most critical one, with regard to processing very broadband signals with CMOS hardware, being the number of parallel streams (equivalently, the rate-reduction parameter).

The Distributed Diagonal Force Decomposition Method for Parallelizing Molecular Dynamics Simulations

PubMed Central

Boršnik, Urban; Miller, Benjamin T.; Brooks, Bernard R.; Janežič, Dušanka

2011-01-01

Parallelization is an effective way to reduce the computational time needed for molecular dynamics simulations. We describe a new parallelization method, the distributed-diagonal force decomposition method, with which we extend and improve the existing force decomposition methods. Our new method requires less data communication during molecular dynamics simulations than replicated data and current force decomposition methods, increasing the parallel efficiency. It also dynamically load-balances the processors' computational load throughout the simulation. The method is readily implemented in existing molecular dynamics codes and it has been incorporated into the CHARMM program, allowing its immediate use in conjunction with the many molecular dynamics simulation techniques that are already present in the program. We also present the design of the Force Decomposition Machine, a cluster of personal computers and networks that is tailored to running molecular dynamics simulations using the distributed diagonal force decomposition method. The design is expandable and provides various degrees of fault resilience. This approach is easily adaptable to computers with Graphics Processing Units because it is independent of the processor type being used. PMID:21793007

An in situ Comparison of Electron Acceleration at Collisionless Shocks under Differing Upstream Magnetic Field Orientations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Masters, A.; Dougherty, M. K.; Sulaiman, A. H.

A leading explanation for the origin of Galactic cosmic rays is acceleration at high-Mach number shock waves in the collisionless plasma surrounding young supernova remnants. Evidence for this is provided by multi-wavelength non-thermal emission thought to be associated with ultrarelativistic electrons at these shocks. However, the dependence of the electron acceleration process on the orientation of the upstream magnetic field with respect to the local normal to the shock front (quasi-parallel/quasi-perpendicular) is debated. Cassini spacecraft observations at Saturn’s bow shock have revealed examples of electron acceleration under quasi-perpendicular conditions, and the first in situ evidence of electron acceleration at amore » quasi-parallel shock. Here we use Cassini data to make the first comparison between energy spectra of locally accelerated electrons under these differing upstream magnetic field regimes. We present data taken during a quasi-perpendicular shock crossing on 2008 March 8 and during a quasi-parallel shock crossing on 2007 February 3, highlighting that both were associated with electron acceleration to at least MeV energies. The magnetic signature of the quasi-perpendicular crossing has a relatively sharp upstream–downstream transition, and energetic electrons were detected close to the transition and immediately downstream. The magnetic transition at the quasi-parallel crossing is less clear, energetic electrons were encountered upstream and downstream, and the electron energy spectrum is harder above ∼100 keV. We discuss whether the acceleration is consistent with diffusive shock acceleration theory in each case, and suggest that the quasi-parallel spectral break is due to an energy-dependent interaction between the electrons and short, large-amplitude magnetic structures.« less

Measurement of large parallel and perpendicular electric fields on electron spatial scales in the terrestrial bow shock.

PubMed

Bale, S D; Mozer, F S

2007-05-18

Large parallel (

Method for resource control in parallel environments using program organization and run-time support

NASA Technical Reports Server (NTRS)

Ekanadham, Kattamuri (Inventor); Moreira, Jose Eduardo (Inventor); Naik, Vijay Krishnarao (Inventor)

2001-01-01

A system and method for dynamic scheduling and allocation of resources to parallel applications during the course of their execution. By establishing well-defined interactions between an executing job and the parallel system, the system and method support dynamic reconfiguration of processor partitions, dynamic distribution and redistribution of data, communication among cooperating applications, and various other monitoring actions. The interactions occur only at specific points in the execution of the program where the aforementioned operations can be performed efficiently.

Method for resource control in parallel environments using program organization and run-time support

NASA Technical Reports Server (NTRS)

Ekanadham, Kattamuri (Inventor); Moreira, Jose Eduardo (Inventor); Naik, Vijay Krishnarao (Inventor)

1999-01-01

A system and method for dynamic scheduling and allocation of resources to parallel applications during the course of their execution. By establishing well-defined interactions between an executing job and the parallel system, the system and method support dynamic reconfiguration of processor partitions, dynamic distribution and redistribution of data, communication among cooperating applications, and various other monitoring actions. The interactions occur only at specific points in the execution of the program where the aforementioned operations can be performed efficiently.

Effect of parallel electric fields on the ponderomotive stabilization of MHD instabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Litwin, C.; Hershkowitz, N.

The contribution of the wave electric field component E/sub parallel/, parallel to the magnetic field, to the ponderomotive stabilization of curvature driven instabilities is evaluated and compared to the transverse component contribution. For the experimental density range, in which the stability is primarily determined by the m = 1 magnetosonic wave, this contribution is found to be the dominant and stabilizing when the electron temperature is neglected. For sufficiently high electron temperatures the dominant fast wave is found to be axially evanescent. In the same limit, E/sub parallel/ becomes radially oscillating. It is concluded that the increased electron temperature nearmore » the plasma surface reduces the magnitude of ponderomotive effects.« less

Unraveling the excitation mechanisms of highly oblique lower-band chorus waves

DOE PAGES

Li, Wen; Mourenas, D.; Artemyev, A. V.; ...

2016-08-17

Excitation mechanisms of highly oblique, quasi-electrostatic lower band chorus waves are investigated using Van Allen Probes observations near the equator of the Earth's magnetosphere. Linear growth rates are evaluated based on in situ, measured electron velocity distributions and plasma conditions and compared with simultaneously observed wave frequency spectra and wave normal angles. Accordingly, two distinct excitation mechanisms of highly oblique lower band chorus have been clearly identified for the first time. The first mechanism relies on cyclotron resonance with electrons possessing both a realistic temperature anisotropy at keV energies and a plateau at 100–500 eV in the parallel velocity distribution.more » The second mechanism corresponds to Landau resonance with a 100–500 eV beam. In both cases, a small low-energy beam-like component is necessary for suppressing an otherwise dominating Landau damping. In conclusion, our new findings suggest that small variations in the electron distribution could have important impacts on energetic electron dynamics.« less

Limiting factors in atomic resolution cryo electron microscopy: No simple tricks

PubMed Central

Zhang, Xing; Zhou, Z. Hong

2013-01-01

To bring cryo electron microscopy (cryoEM) of large biological complexes to atomic resolution, several factors – in both cryoEM image acquisition and 3D reconstruction – that may be neglected at low resolution become significantly limiting. Here we present thorough analyses of four limiting factors: (a) electron-beam tilt, (b) inaccurate determination of defocus values, (c) focus gradient through particles, and (d) particularly for large particles, dynamic (multiple) scattering of electrons. We also propose strategies to cope with these factors: (a) the divergence and direction tilt components of electron-beam tilt could be reduced by maintaining parallel illumination and by using a coma-free alignment procedure, respectively. Moreover, the effect of all beam tilt components, including spiral tilt, could be eliminated by use of a spherical aberration corrector. (b) More accurate measurement of defocus value could be obtained by imaging areas adjacent to the target area at high electron dose and by measuring the image shift induced by tilting the electron beam. (c) Each known Fourier coefficient in the Fourier transform of a cryoEM image is the sum of two Fourier coefficients of the 3D structure, one on each of two curved ‘characteristic surfaces’ in 3D Fourier space. We describe a simple model-based iterative method that could recover these two Fourier coefficients on the two characteristic surfaces. (d) The effect of dynamic scattering could be corrected by deconvolution of a transfer function. These analyses and our proposed strategies offer useful guidance for future experimental designs targeting atomic resolution cryoEM reconstruction. PMID:21627992

Massively Parallel, Molecular Analysis Platform Developed Using a CMOS Integrated Circuit With Biological Nanopores

PubMed Central

Roever, Stefan

2012-01-01

A massively parallel, low cost molecular analysis platform will dramatically change the nature of protein, molecular and genomics research, DNA sequencing, and ultimately, molecular diagnostics. An integrated circuit (IC) with 264 sensors was fabricated using standard CMOS semiconductor processing technology. Each of these sensors is individually controlled with precision analog circuitry and is capable of single molecule measurements. Under electronic and software control, the IC was used to demonstrate the feasibility of creating and detecting lipid bilayers and biological nanopores using wild type α-hemolysin. The ability to dynamically create bilayers over each of the sensors will greatly accelerate pore development and pore mutation analysis. In addition, the noise performance of the IC was measured to be 30fA(rms). With this noise performance, single base detection of DNA was demonstrated using α-hemolysin. The data shows that a single molecule, electrical detection platform using biological nanopores can be operationalized and can ultimately scale to millions of sensors. Such a massively parallel platform will revolutionize molecular analysis and will completely change the field of molecular diagnostics in the future.

Parallel Simulation of Subsonic Fluid Dynamics on a Cluster of Workstations.

DTIC Science & Technology

1994-11-01

inside wind musical instruments. Typical simulations achieve $80\\%$ parallel efficiency (speedup/processors) using 20 HP-Apollo workstations. Detailed...TERMS AI, MIT, Artificial Intelligence, Distributed Computing, Workstation Cluster, Network, Fluid Dynamics, Musical Instruments 17. SECURITY...for example, the flow of air inside wind musical instruments. Typical simulations achieve 80% parallel efficiency (speedup/processors) using 20 HP

Accelerated Electron-Beam Formation with a High Capture Coefficient in a Parallel Coupled Accelerating Structure

NASA Astrophysics Data System (ADS)

Chernousov, Yu. D.; Shebolaev, I. V.; Ikryanov, I. M.

2018-01-01

An electron beam with a high (close to 100%) coefficient of electron capture into the regime of acceleration has been obtained in a linear electron accelerator based on a parallel coupled slow-wave structure, electron gun with microwave-controlled injection current, and permanent-magnet beam-focusing system. The high capture coefficient was due to the properties of the accelerating structure, beam-focusing system, and electron-injection system. Main characteristics of the proposed systems are presented.

The structure of the electron diffusion region during asymmetric anti-parallel magnetic reconnection

NASA Astrophysics Data System (ADS)

Swisdak, M.; Drake, J. F.; Price, L.; Burch, J. L.; Cassak, P.

2017-12-01

The structure of the electron diffusion region during asymmetric magnetic reconnection is ex- plored with high-resolution particle-in-cell simulations that focus on an magnetopause event ob- served by the Magnetospheric Multiscale Mission (MMS). A major surprise is the development of a standing, oblique whistler-like structure with regions of intense positive and negative dissipation. This structure arises from high-speed electrons that flow along the magnetosheath magnetic sepa- ratrices, converge in the dissipation region and jet across the x-line into the magnetosphere. The jet produces a region of negative charge and generates intense parallel electric fields that eject the electrons downstream along the magnetospheric separatrices. The ejected electrons produce the parallel velocity-space crescents documented by MMS.

Experimental verification of the role of electron pressure in fast magnetic reconnection with a guide field

DOE PAGES

Fox, W.; Sciortino, F.; v. Stechow, A.; ...

2017-03-21

We report detailed laboratory observations of the structure of a reconnection current sheet in a two-fluid plasma regime with a guide magnetic field. We observe and quantitatively analyze the quadrupolar electron pressure variation in the ion-diffusion region, as originally predicted by extended magnetohydrodynamics simulations. The projection of the electron pressure gradient parallel to the magnetic field contributes significantly to balancing the parallel electric field, and the resulting cross-field electron jets in the reconnection layer are diamagnetic in origin. Furthermore, these results demonstrate how parallel and perpendicular force balance are coupled in guide field reconnection and confirm basic theoretical models ofmore » the importance of electron pressure gradients for obtaining fast magnetic reconnection.« less

Dynamic Characteristics of Positive Pulsed Dielectric Barrier Discharge for Ozone Generation in Air

NASA Astrophysics Data System (ADS)

Wei, Linsheng; Peng, Bangfa; Li, Ming; Zhang, Yafang; Hu, Zhaoji

2016-02-01

A comprehensive dynamic model consisting of 66 reactions and 24 species is developed to investigate the dynamic characteristics of ozone generation by positive pulsed dielectric barrier discharge (DBD) using parallel-plate reactor in air. The electron energy conservation equation is coupled to the electron continuity equation, the heavy species continuity equation, and Poisson's equation for a better description. The reliability of the model is experimentally confirmed. The model can be used to predict the temporal and spatial evolution of species, as well as streamer propagation. The simulation results show that electron density increases nearly exponentially in the direction to the anode at the electron avalanche. Streamer propagation velocity is about 5.26 × 104 m/s from anode to cathode in the simulated condition. The primary positive ion, negative ion, and excited species are O2+, O3- and O2(1Δg) in pulsed DBD in air, respectively. N2O has the largest density among nitrogen oxides. e and N2+ densities in the streamer head increase gradually to maximum values with the development of the streamer. Meanwhile, the O2+, O, O3, N2(A3Σ) and N2O densities reach maximum values in the vicinity of the anode. supported by National Natural Science Foundation of China (Nos. 51366012 and 11105067), Jiangxi Province Young Scientists (Jinggang Star) Cultivation Plan of China (No. 20133BCB23008), Natural Science Foundation of Jiangxi, China (No. 20151BAB206047) and Jiangxi Province Higher School Science and Technology Landing Plan of China (No. KJLD-14015)

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

NASA Astrophysics Data System (ADS)

Lourderaj, Upakarasamy; Sun, Rui; Kohale, Swapnil C.; Barnes, George L.; de Jong, Wibe A.; Windus, Theresa L.; Hase, William L.

2014-03-01

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling since the two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface that accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

High-resolution dynamic pressure sensor array based on piezo-phototronic effect tuned photoluminescence imaging.

PubMed

Peng, Mingzeng; Li, Zhou; Liu, Caihong; Zheng, Qiang; Shi, Xieqing; Song, Ming; Zhang, Yang; Du, Shiyu; Zhai, Junyi; Wang, Zhong Lin

2015-03-24

A high-resolution dynamic tactile/pressure display is indispensable to the comprehensive perception of force/mechanical stimulations such as electronic skin, biomechanical imaging/analysis, or personalized signatures. Here, we present a dynamic pressure sensor array based on pressure/strain tuned photoluminescence imaging without the need for electricity. Each sensor is a nanopillar that consists of InGaN/GaN multiple quantum wells. Its photoluminescence intensity can be modulated dramatically and linearly by small strain (0-0.15%) owing to the piezo-phototronic effect. The sensor array has a high pixel density of 6350 dpi and exceptional small standard deviation of photoluminescence. High-quality tactile/pressure sensing distribution can be real-time recorded by parallel photoluminescence imaging without any cross-talk. The sensor array can be inexpensively fabricated over large areas by semiconductor product lines. The proposed dynamic all-optical pressure imaging with excellent resolution, high sensitivity, good uniformity, and ultrafast response time offers a suitable way for smart sensing, micro/nano-opto-electromechanical systems.

Viriato: a Fourier-Hermite spectral code for strongly magnetised fluid-kinetic plasma dynamics

NASA Astrophysics Data System (ADS)

Loureiro, Nuno; Dorland, William; Fazendeiro, Luis; Kanekar, Anjor; Mallet, Alfred; Zocco, Alessandro

2015-11-01

We report on the algorithms and numerical methods used in Viriato, a novel fluid-kinetic code that solves two distinct sets of equations: (i) the Kinetic Reduced Electron Heating Model equations [Zocco & Schekochihin, 2011] and (ii) the kinetic reduced MHD (KRMHD) equations [Schekochihin et al., 2009]. Two main applications of these equations are magnetised (Alfvnénic) plasma turbulence and magnetic reconnection. Viriato uses operator splitting to separate the dynamics parallel and perpendicular to the ambient magnetic field (assumed strong). Along the magnetic field, Viriato allows for either a second-order accurate MacCormack method or, for higher accuracy, a spectral-like scheme. Perpendicular to the field Viriato is pseudo-spectral, and the time integration is performed by means of an iterative predictor-corrector scheme. In addition, a distinctive feature of Viriato is its spectral representation of the parallel velocity-space dependence, achieved by means of a Hermite representation of the perturbed distribution function. A series of linear and nonlinear benchmarks and tests are presented, with focus on 3D decaying kinetic turbulence. Work partially supported by Fundação para a Ciência e Tecnologia via Grants UID/FIS/50010/2013 and IF/00530/2013.

Space Technology 5 Multipoint Observations of Temporal and Spatial Variability of Field-Aligned Currents

NASA Technical Reports Server (NTRS)

Le, G.; Wang, Y.; Slavin, J. A.; Strangeway, R. L.

2009-01-01

Space Technology 5 (ST5) is a constellation mission consisting of three microsatellites. It provides the first multipoint magnetic field measurements in low Earth orbit, which enables us to separate spatial and temporal variations. In this paper, we present a study of the temporal variability of field-aligned currents using the ST5 data. We examine the field-aligned current observations during and after a geomagnetic storm and compare the magnetic field profiles at the three spacecraft. The multipoint data demonstrate that mesoscale current structures, commonly embedded within large-scale current sheets, are very dynamic with highly variable current density and/or polarity in approx.10 min time scales. On the other hand, the data also show that the time scales for the currents to be relatively stable are approx.1 min for mesoscale currents and approx.10 min for large-scale currents. These temporal features are very likely associated with dynamic variations of their charge carriers (mainly electrons) as they respond to the variations of the parallel electric field in auroral acceleration region. The characteristic time scales for the temporal variability of mesoscale field-aligned currents are found to be consistent with those of auroral parallel electric field.

Dynamic analysis and control of lightweight manipulators with flexible parallel link mechanisms

NASA Technical Reports Server (NTRS)

Lee, Jeh Won

1991-01-01

The flexible parallel link mechanism is designed for increased rigidity to sustain the buckling when it carries a heavy payload. Compared to a one link flexible manipulator, a two link flexible manipulator, especially the flexible parallel mechanism, has more complicated characteristics in dynamics and control. The objective of this research is the theoretical analysis and the experimental verification of dynamics and control of a two link flexible manipulator with a flexible parallel link mechanism. Nonlinear equations of motion of the lightweight manipulator are derived by the Lagrangian method in symbolic form to better understand the structure of the dynamic model. A manipulator with a flexible parallel link mechanism is a constrained dynamic system whose equations are sensitive to numerical integration error. This constrained system is solved using singular value decomposition of the constraint Jacobian matrix. The discrepancies between the analytical model and the experiment are explained using a simplified and a detailed finite element model. The step response of the analytical model and the TREETOPS model match each other well. The nonlinear dynamics is studied using a sinusoidal excitation. The actuator dynamic effect on a flexible robot was investigated. The effects are explained by the root loci and the Bode plot theoretically and experimentally. For the base performance for the advanced control scheme, a simple decoupled feedback scheme is applied.

Multithreaded Model for Dynamic Load Balancing Parallel Adaptive PDE Computations

NASA Technical Reports Server (NTRS)

Chrisochoides, Nikos

1995-01-01

We present a multithreaded model for the dynamic load-balancing of numerical, adaptive computations required for the solution of Partial Differential Equations (PDE's) on multiprocessors. Multithreading is used as a means of exploring concurrency in the processor level in order to tolerate synchronization costs inherent to traditional (non-threaded) parallel adaptive PDE solvers. Our preliminary analysis for parallel, adaptive PDE solvers indicates that multithreading can be used an a mechanism to mask overheads required for the dynamic balancing of processor workloads with computations required for the actual numerical solution of the PDE's. Also, multithreading can simplify the implementation of dynamic load-balancing algorithms, a task that is very difficult for traditional data parallel adaptive PDE computations. Unfortunately, multithreading does not always simplify program complexity, often makes code re-usability not an easy task, and increases software complexity.

Towards Highly Scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacquelin, Mathias; De Jong, Wibe A.; Bylaska, Eric J.

2017-07-03

The Ab Initio Molecular Dynamics (AIMD) method allows scientists to treat the dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. This extremely important method has tremendous computational requirements, because the electronic Schr¨odinger equation, approximated using Kohn-Sham Density Functional Theory (DFT), is solved at every time step. With the advent of manycore architectures, application developers have a significant amount of processing power within each compute node that can only be exploited through massive parallelism. A compute intensive application such as AIMD forms a good candidate to leverage this processing power. In this paper, wemore » focus on adding thread level parallelism to the plane wave DFT methodology implemented in NWChem. Through a careful optimization of tall-skinny matrix products, which are at the heart of the Lagrange multiplier and nonlocal pseudopotential kernels, as well as 3D FFTs, our OpenMP implementation delivers excellent strong scaling on the latest Intel Knights Landing (KNL) processor. We assess the efficiency of our Lagrange multiplier kernels by building a Roofline model of the platform, and verify that our implementation is close to the roofline for various problem sizes. Finally, we present strong scaling results on the complete AIMD simulation for a 64 water molecules test case, that scales up to all 68 cores of the Knights Landing processor.« less

A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

2014-01-01

Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N 3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix,more » based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.« less

Integrated electronics for time-resolved array of single-photon avalanche diodes

NASA Astrophysics Data System (ADS)

Acconcia, G.; Crotti, M.; Rech, I.; Ghioni, M.

2013-12-01

The Time Correlated Single Photon Counting (TCSPC) technique has reached a prominent position among analytical methods employed in a great variety of fields, from medicine and biology (fluorescence spectroscopy) to telemetry (laser ranging) and communication (quantum cryptography). Nevertheless the development of TCSPC acquisition systems featuring both a high number of parallel channels and very high performance is still an open challenge: to satisfy the tight requirements set by the applications, a fully parallel acquisition system requires not only high efficiency single photon detectors but also a read-out electronics specifically designed to obtain the highest performance in conjunction with these sensors. To this aim three main blocks have been designed: a gigahertz bandwidth front-end stage to directly read the custom technology SPAD array avalanche current, a reconfigurable logic to route the detectors output signals to the acquisition chain and an array of time measurement circuits capable of recording the photon arrival times with picoseconds time resolution and a very high linearity. An innovative architecture based on these three circuits will feature a very high number of detectors to perform a truly parallel spatial or spectral analysis and a smaller number of high performance time-to-amplitude converter offering very high performance and a very high conversion frequency while limiting the area occupation and power dissipation. The routing logic will make the dynamic connection between the two arrays possible in order to guarantee that no information gets lost.

Laser-induced extreme magnetic field in nanorod targets

NASA Astrophysics Data System (ADS)

Lécz, Zsolt; Andreev, Alexander

2018-03-01

The application of nano-structured target surfaces in laser-solid interaction has attracted significant attention in the last few years. Their ability to absorb significantly more laser energy promises a possible route for advancing the currently established laser ion acceleration concepts. However, it is crucial to have a better understanding of field evolution and electron dynamics during laser-matter interactions before the employment of such exotic targets. This paper focuses on the magnetic field generation in nano-forest targets consisting of parallel nanorods grown on plane surfaces. A general scaling law for the self-generated quasi-static magnetic field amplitude is given and it is shown that amplitudes up to 1 MT field are achievable with current technology. Analytical results are supported by three-dimensional particle-in-cell simulations. Non-parallel arrangements of nanorods has also been considered which result in the generation of donut-shaped azimuthal magnetic fields in a larger volume.

Dark/visible parallel universes and Big Bang nucleosynthesis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertulani, C. A.; Frederico, T.; Fuqua, J.

We develop a model for visible matter-dark matter interaction based on the exchange of a massive gray boson called herein the Mulato. Our model hinges on the assumption that all known particles in the visible matter have their counterparts in the dark matter. We postulate six families of particles five of which are dark. This leads to the unavoidable postulation of six parallel worlds, the visible one and five invisible worlds. A close study of big bang nucleosynthesis (BBN), baryon asymmetries, cosmic microwave background (CMB) bounds, galaxy dynamics, together with the Standard Model assumptions, help us to set a limitmore » on the mass and width of the new gauge boson. Modification of the statistics underlying the kinetic energy distribution of particles during the BBN is also discussed. The changes in reaction rates during the BBN due to a departure from the Debye-Hueckel electron screening model is also investigated.« less

Electron acceleration by magnetic islands in a dynamically evolved coronal current sheet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Shaohua, E-mail: shzhang@mail.iggcas.ac.cn; Wang, Bin; Meng, Lifei

2016-03-25

This work simulated the electron acceleration by magnetic islands in a drastically evolved solar coronal current sheet via the combined 2.5-dimensional (2.5D) resistive Magnetohydrodynamics (MHD) and guiding-center approximation test-particle methods. With high magnetic Reynolds number of 105, the long–thin current sheet is evolved into a chain of magnetic islands, growing in size and coalescing with each other, due to tearing instability. The acceleration of electrons is studied in one typical phase when several large magnetic islands are formed. The results show that the electrons with an initial Maxwell distribution evolve into a heavy-tailed distribution and more than 20% of themore » electrons can be accelerated higher than 200 keV within 0.1 second and some of them can even be energized up to MeV ranges. The most energetic electrons have a tendency to be around the outer regions of the magnetic islands or to be located in the small secondary magnetic islands. We find that the acceleration and spatial distributions of the energetic electrons is caused by the trapping effect of the magnetic islands and the distributions of the parallel electric field E{sub p}.« less

Vectorization for Molecular Dynamics on Intel Xeon Phi Corpocessors

NASA Astrophysics Data System (ADS)

Yi, Hongsuk

2014-03-01

Many modern processors are capable of exploiting data-level parallelism through the use of single instruction multiple data (SIMD) execution. The new Intel Xeon Phi coprocessor supports 512 bit vector registers for the high performance computing. In this paper, we have developed a hierarchical parallelization scheme for accelerated molecular dynamics simulations with the Terfoff potentials for covalent bond solid crystals on Intel Xeon Phi coprocessor systems. The scheme exploits multi-level parallelism computing. We combine thread-level parallelism using a tightly coupled thread-level and task-level parallelism with 512-bit vector register. The simulation results show that the parallel performance of SIMD implementations on Xeon Phi is apparently superior to their x86 CPU architecture.

Stage-by-Stage and Parallel Flow Path Compressor Modeling for a Variable Cycle Engine

NASA Technical Reports Server (NTRS)

Kopasakis, George; Connolly, Joseph W.; Cheng, Larry

2015-01-01

This paper covers the development of stage-by-stage and parallel flow path compressor modeling approaches for a Variable Cycle Engine. The stage-by-stage compressor modeling approach is an extension of a technique for lumped volume dynamics and performance characteristic modeling. It was developed to improve the accuracy of axial compressor dynamics over lumped volume dynamics modeling. The stage-by-stage compressor model presented here is formulated into a parallel flow path model that includes both axial and rotational dynamics. This is done to enable the study of compressor and propulsion system dynamic performance under flow distortion conditions. The approaches utilized here are generic and should be applicable for the modeling of any axial flow compressor design.

Parallel adaptive wavelet collocation method for PDEs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nejadmalayeri, Alireza, E-mail: Alireza.Nejadmalayeri@gmail.com; Vezolainen, Alexei, E-mail: Alexei.Vezolainen@Colorado.edu; Brown-Dymkoski, Eric, E-mail: Eric.Browndymkoski@Colorado.edu

2015-10-01

A parallel adaptive wavelet collocation method for solving a large class of Partial Differential Equations is presented. The parallelization is achieved by developing an asynchronous parallel wavelet transform, which allows one to perform parallel wavelet transform and derivative calculations with only one data synchronization at the highest level of resolution. The data are stored using tree-like structure with tree roots starting at a priori defined level of resolution. Both static and dynamic domain partitioning approaches are developed. For the dynamic domain partitioning, trees are considered to be the minimum quanta of data to be migrated between the processes. This allowsmore » fully automated and efficient handling of non-simply connected partitioning of a computational domain. Dynamic load balancing is achieved via domain repartitioning during the grid adaptation step and reassigning trees to the appropriate processes to ensure approximately the same number of grid points on each process. The parallel efficiency of the approach is discussed based on parallel adaptive wavelet-based Coherent Vortex Simulations of homogeneous turbulence with linear forcing at effective non-adaptive resolutions up to 2048{sup 3} using as many as 2048 CPU cores.« less

Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

PubMed

Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori

2014-06-14

Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.

Efficient Parallelization of a Dynamic Unstructured Application on the Tera MTA

NASA Technical Reports Server (NTRS)

Oliker, Leonid; Biswas, Rupak

1999-01-01

The success of parallel computing in solving real-life computationally-intensive problems relies on their efficient mapping and execution on large-scale multiprocessor architectures. Many important applications are both unstructured and dynamic in nature, making their efficient parallel implementation a daunting task. This paper presents the parallelization of a dynamic unstructured mesh adaptation algorithm using three popular programming paradigms on three leading supercomputers. We examine an MPI message-passing implementation on the Cray T3E and the SGI Origin2OOO, a shared-memory implementation using cache coherent nonuniform memory access (CC-NUMA) of the Origin2OOO, and a multi-threaded version on the newly-released Tera Multi-threaded Architecture (MTA). We compare several critical factors of this parallel code development, including runtime, scalability, programmability, and memory overhead. Our overall results demonstrate that multi-threaded systems offer tremendous potential for quickly and efficiently solving some of the most challenging real-life problems on parallel computers.

A description of electron heating with an electrostatic potential jump in a parallel, collisionless, fire hose shock

NASA Technical Reports Server (NTRS)

Ellison, Donald C.; Jones, Frank C.

1988-01-01

The electron heating required if protons scatter elastically in a parallel, collisionless shock is calculated. Near-elastic proton scattering off large amplitude background magnetic field fluctuations might be expected if the waves responsible for the shock dissipation are generated by the fire hose instability. The effects of an electrostatic potential jump in the shock layer are included by assuming that the energy lost by protons in traversing the potential jump is converted into electron thermal pressure. It is found that the electron temperature increase is a strong function of the potential jump. Comparison is made to the parallel shock plasma simulation of Quest (1987).

The Inner Workings of Magnetic Reconnection: Diffusion Region in the Balance

NASA Technical Reports Server (NTRS)

Hesse, Michael

2010-01-01

The question of whether the micro scale controls the macroscale or vice-versa remains one of the most challenging problems in plasmas. A particular topic of interest within this context is collisionless magnetic reconnection, where both points of views are espoused by different groups of researchers. This presentation will focus on this topic. We will begin by analyzing the properties of electron diffusion region dynamics both for guide field and anti-parallel reconnection, and how they can be scaled to different inflow conditions. As a next step, we will study typical temporal variations of the microscopic dynamics with the objective of understanding the potential for secular changes to the macroscopic system. The research will be based on a combination of analytical theory and numerical modeling.

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

Cyclotron Acceleration of Relativistic Electrons through Landau Resonance with Obliquely Propagating Whistler Mode Chorus Emissions

NASA Astrophysics Data System (ADS)

Omura, Y.; Hsieh, Y. K.; Foster, J. C.; Erickson, P. J.; Kletzing, C.; Baker, D. N.

2017-12-01

A recent test particle simulation of obliquely propagating whistler mode wave-particle interaction [Hsieh and Omura, 2017] shows that the perpendicular wave electric field can play a significant role in trapping and accelerating relativistic electrons through Landau resonance. A further theoretical and numerical investigation verifies that there occurs nonlinear wave trapping of relativistic electrons by the nonlinear Lorentz force of the perpendicular wave magnetic field. An electron moving with a parallel velocity equal to the parallel phase velocity of an obliquely propagating wave basically see a stationary wave phase. Since the electron position is displaced from its gyrocenter by a distance ρ*sin(φ), where ρ is the gyroradius and φ is the gyrophase, the wave phase is modulated with the gyromotion, and the stationary wave fields as seen by the electron are expanded as series of Bessel functions Jn with phase variations n*φ. The J1 components of the wave electric and magnetic fields rotate in the right-hand direction with the gyrofrequency, and they can be in resonance with the electron undergoing the gyromotion, resulting in effective electron acceleration and pitch angle scattering. We have performed a subpacket analysis of chorus waveforms observed by the Van Allen Probes [Foster et al., 2017], and calculated the energy gain by the cyclotron acceleration through Landau resonance. We compare the efficiencies of accelerations by cyclotron and Landau resonances in typical events of rapid electron acceleration observed by the Van Allen Probes.References:[1] Hsieh, Y.-K., and Y. Omura (2017), Nonlinear dynamics of electrons interacting with oblique whistler mode chorus in the magnetosphere, J. Geophys. Res. Space Physics, 122, 675-694, doi:10.1002/2016JA023255.[2] Foster, J. C., P. J. Erickson, Y. Omura, D. N. Baker, C. A. Kletzing, and S. G. Claudepierre (2017), Van Allen Probes observations of prompt MeV radiation belt electron acceleration in nonlinear interactions with VLF chorus, J. Geophys. Res. Space Physics, 122, 324-339, doi:10.1002/2016JA023429.

Parallel replica dynamics with a heterogeneous distribution of barriers: Application to n-hexadecane pyrolysis

NASA Astrophysics Data System (ADS)

Kum, Oyeon; Dickson, Brad M.; Stuart, Steven J.; Uberuaga, Blas P.; Voter, Arthur F.

2004-11-01

Parallel replica dynamics simulation methods appropriate for the simulation of chemical reactions in molecular systems with many conformational degrees of freedom have been developed and applied to study the microsecond-scale pyrolysis of n-hexadecane in the temperature range of 2100-2500 K. The algorithm uses a transition detection scheme that is based on molecular topology, rather than energetic basins. This algorithm allows efficient parallelization of small systems even when using more processors than particles (in contrast to more traditional parallelization algorithms), and even when there are frequent conformational transitions (in contrast to previous implementations of the parallel replica algorithm). The parallel efficiency for pyrolysis initiation reactions was over 90% on 61 processors for this 50-atom system. The parallel replica dynamics technique results in reaction probabilities that are statistically indistinguishable from those obtained from direct molecular dynamics, under conditions where both are feasible, but allows simulations at temperatures as much as 1000 K lower than direct molecular dynamics simulations. The rate of initiation displayed Arrhenius behavior over the entire temperature range, with an activation energy and frequency factor of Ea=79.7 kcal/mol and log A/s-1=14.8, respectively, in reasonable agreement with experiment and empirical kinetic models. Several interesting unimolecular reaction mechanisms were observed in simulations of the chain propagation reactions above 2000 K, which are not included in most coarse-grained kinetic models. More studies are needed in order to determine whether these mechanisms are experimentally relevant, or specific to the potential energy surface used.

The method of parallel-hierarchical transformation for rapid recognition of dynamic images using GPGPU technology

NASA Astrophysics Data System (ADS)

Timchenko, Leonid; Yarovyi, Andrii; Kokriatskaya, Nataliya; Nakonechna, Svitlana; Abramenko, Ludmila; Ławicki, Tomasz; Popiel, Piotr; Yesmakhanova, Laura

2016-09-01

The paper presents a method of parallel-hierarchical transformations for rapid recognition of dynamic images using GPU technology. Direct parallel-hierarchical transformations based on cluster CPU-and GPU-oriented hardware platform. Mathematic models of training of the parallel hierarchical (PH) network for the transformation are developed, as well as a training method of the PH network for recognition of dynamic images. This research is most topical for problems on organizing high-performance computations of super large arrays of information designed to implement multi-stage sensing and processing as well as compaction and recognition of data in the informational structures and computer devices. This method has such advantages as high performance through the use of recent advances in parallelization, possibility to work with images of ultra dimension, ease of scaling in case of changing the number of nodes in the cluster, auto scan of local network to detect compute nodes.

Look-ahead Dynamic Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

2015-10-20

Look-ahead dynamic simulation software system incorporates the high performance parallel computing technologies, significantly reduces the solution time for each transient simulation case, and brings the dynamic simulation analysis into on-line applications to enable more transparency for better reliability and asset utilization. It takes the snapshot of the current power grid status, functions in parallel computing the system dynamic simulation, and outputs the transient response of the power system in real time.

Conjugate-Gradient Algorithms For Dynamics Of Manipulators

NASA Technical Reports Server (NTRS)

Fijany, Amir; Scheid, Robert E.

1993-01-01

Algorithms for serial and parallel computation of forward dynamics of multiple-link robotic manipulators by conjugate-gradient method developed. Parallel algorithms have potential for speedup of computations on multiple linked, specialized processors implemented in very-large-scale integrated circuits. Such processors used to stimulate dynamics, possibly faster than in real time, for purposes of planning and control.

Object-Oriented Implementation of the NAS Parallel Benchmarks using Charm++

NASA Technical Reports Server (NTRS)

Krishnan, Sanjeev; Bhandarkar, Milind; Kale, Laxmikant V.

1996-01-01

This report describes experiences with implementing the NAS Computational Fluid Dynamics benchmarks using a parallel object-oriented language, Charm++. Our main objective in implementing the NAS CFD kernel benchmarks was to develop a code that could be used to easily experiment with different domain decomposition strategies and dynamic load balancing. We also wished to leverage the object-orientation provided by the Charm++ parallel object-oriented language, to develop reusable abstractions that would simplify the process of developing parallel applications. We first describe the Charm++ parallel programming model and the parallel object array abstraction, then go into detail about each of the Scalar Pentadiagonal (SP) and Lower/Upper Triangular (LU) benchmarks, along with performance results. Finally we conclude with an evaluation of the methodology used.

The Feasibility of Adaptive Unstructured Computations On Petaflops Systems

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Oliker, Leonid; Heber, Gerd; Gao, Guang; Saini, Subhash (Technical Monitor)

1999-01-01

This viewgraph presentation covers the advantages of mesh adaptation, unstructured grids, and dynamic load balancing. It illustrates parallel adaptive communications, and explains PLUM (Parallel dynamic load balancing for adaptive unstructured meshes), and PSAW (Proper Self Avoiding Walks).

Spectroscopic diagnostics of plume rebound and shockwave dynamics of confined aluminum laser plasma plumes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yeates, P.; Kennedy, E. T.; School of Physical Sciences, Dublin City University

2011-06-15

Generation and expansion dynamics of aluminum laser plasma plumes generated between parallel plates of varying separation ({Delta}Z = 2.0, 3.2, 4.0, and 5.6 mm), which confined plume expansion normal to the ablation surface, were diagnosed. Space and time resolved visible emission spectroscopy in the spectral range {lambda} = 355-470 nm and time gated visible imaging were employed to record emission spectra and plume dynamics. Space and time resolved profiles of N{sub e} (the electron density), T{sub e} (the electron temperature), and T{sub ionz} (the ionization temperature) were compared for different positions in the plasma plume. Significant modifications of the profilesmore » of the above parameters were observed for plasma-surface collisions at the inner surface of the front plate, which formed a barrier to the free expansion of the plasma plume generated by the laser light on the surface of the back plate. Shockwave generation at the collision interface resulted in delayed compression of the low-density plasma plume near the inner ablation surface, at late stages in the plasma history. Upon exiting the cavity formed by the two plates, through an aperture in the front plate, the plasma plume underwent a second phase of free expansion.« less

An analytic formula for the relativistic incoherent Thomson backscattering spectrum for a drifting bi-Maxwellian plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Naito, O.

2015-08-15

An analytic formula has been derived for the relativistic incoherent Thomson backscattering spectrum for a drifting anisotropic plasma when the scattering vector is parallel to the drifting direction. The shape of the scattering spectrum is insensitive to the electron temperature perpendicular to the scattering vector, but its amplitude may be modulated. As a result, while the measured temperature correctly represents the electron distribution parallel to the scattering vector, the electron density may be underestimated when the perpendicular temperature is higher than the parallel temperature. Since the scattering spectrum in shorter wavelengths is greatly enhanced by the existence of drift, themore » diagnostics might be used to measure local electron current density in fusion plasmas.« less

Automatic Generation of OpenMP Directives and Its Application to Computational Fluid Dynamics Codes

NASA Technical Reports Server (NTRS)

Yan, Jerry; Jin, Haoqiang; Frumkin, Michael; Yan, Jerry (Technical Monitor)

2000-01-01

The shared-memory programming model is a very effective way to achieve parallelism on shared memory parallel computers. As great progress was made in hardware and software technologies, performance of parallel programs with compiler directives has demonstrated large improvement. The introduction of OpenMP directives, the industrial standard for shared-memory programming, has minimized the issue of portability. In this study, we have extended CAPTools, a computer-aided parallelization toolkit, to automatically generate OpenMP-based parallel programs with nominal user assistance. We outline techniques used in the implementation of the tool and discuss the application of this tool on the NAS Parallel Benchmarks and several computational fluid dynamics codes. This work demonstrates the great potential of using the tool to quickly port parallel programs and also achieve good performance that exceeds some of the commercial tools.

Surface Modification Engineered Assembly of Novel Quantum Dot Architectures for Advanced Applications

DTIC Science & Technology

2008-02-09

Campbell, S. Ogata, and F. Shimojo, “ Multimillion atom simulations of nanosystems on parallel computers,” in Proceedings of the International...nanomesas: multimillion -atom molecular dynamics simulations on parallel computers,” J. Appl. Phys. 94, 6762 (2003). 21. P. Vashishta, R. K. Kalia...and A. Nakano, “ Multimillion atom molecular dynamics simulations of nanoparticles on parallel computers,” Journal of Nanoparticle Research 5, 119-135

Parallel simulation today

NASA Technical Reports Server (NTRS)

Nicol, David; Fujimoto, Richard

1992-01-01

This paper surveys topics that presently define the state of the art in parallel simulation. Included in the tutorial are discussions on new protocols, mathematical performance analysis, time parallelism, hardware support for parallel simulation, load balancing algorithms, and dynamic memory management for optimistic synchronization.

Electron heating in a Monte Carlo model of a high Mach number, supercritical, collisionless shock

NASA Technical Reports Server (NTRS)

Ellison, Donald C.; Jones, Frank C.

1987-01-01

Preliminary work in the investigation of electron injection and acceleration at parallel shocks is presented. A simple model of electron heating that is derived from a unified shock model which includes the effects of an electrostatic potential jump is described. The unified shock model provides a kinetic description of the injection and acceleration of ions and a fluid description of electron heating at high Mach number, supercritical, and parallel shocks.

Research in Parallel Algorithms and Software for Computational Aerosciences

NASA Technical Reports Server (NTRS)

Domel, Neal D.

1996-01-01

Phase I is complete for the development of a Computational Fluid Dynamics parallel code with automatic grid generation and adaptation for the Euler analysis of flow over complex geometries. SPLITFLOW, an unstructured Cartesian grid code developed at Lockheed Martin Tactical Aircraft Systems, has been modified for a distributed memory/massively parallel computing environment. The parallel code is operational on an SGI network, Cray J90 and C90 vector machines, SGI Power Challenge, and Cray T3D and IBM SP2 massively parallel machines. Parallel Virtual Machine (PVM) is the message passing protocol for portability to various architectures. A domain decomposition technique was developed which enforces dynamic load balancing to improve solution speed and memory requirements. A host/node algorithm distributes the tasks. The solver parallelizes very well, and scales with the number of processors. Partially parallelized and non-parallelized tasks consume most of the wall clock time in a very fine grain environment. Timing comparisons on a Cray C90 demonstrate that Parallel SPLITFLOW runs 2.4 times faster on 8 processors than its non-parallel counterpart autotasked over 8 processors.

Research in Parallel Algorithms and Software for Computational Aerosciences

NASA Technical Reports Server (NTRS)

Domel, Neal D.

1996-01-01

Phase 1 is complete for the development of a computational fluid dynamics CFD) parallel code with automatic grid generation and adaptation for the Euler analysis of flow over complex geometries. SPLITFLOW, an unstructured Cartesian grid code developed at Lockheed Martin Tactical Aircraft Systems, has been modified for a distributed memory/massively parallel computing environment. The parallel code is operational on an SGI network, Cray J90 and C90 vector machines, SGI Power Challenge, and Cray T3D and IBM SP2 massively parallel machines. Parallel Virtual Machine (PVM) is the message passing protocol for portability to various architectures. A domain decomposition technique was developed which enforces dynamic load balancing to improve solution speed and memory requirements. A host/node algorithm distributes the tasks. The solver parallelizes very well, and scales with the number of processors. Partially parallelized and non-parallelized tasks consume most of the wall clock time in a very fine grain environment. Timing comparisons on a Cray C90 demonstrate that Parallel SPLITFLOW runs 2.4 times faster on 8 processors than its non-parallel counterpart autotasked over 8 processors.

Dynamical calculations for RHEED intensity oscillations

NASA Astrophysics Data System (ADS)

Daniluk, Andrzej

2005-03-01

A practical computing algorithm working in real time has been developed for calculating the reflection high-energy electron diffraction from the molecular beam epitaxy growing surface. The calculations are based on the use of a dynamical diffraction theory in which the electrons are taken to be diffracted by a potential, which is periodic in the dimension perpendicular to the surface. The results of the calculations are presented in the form of rocking curves to illustrate how the diffracted beam intensities depend on the glancing angle of the incident beam. Program summaryTitle of program: RHEED Catalogue identifier:ADUY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUY Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: Pentium-based PC Operating systems or monitors under which the program has been tested: Windows 9x, XP, NT, Linux Programming language used: Borland C++ Memory required to execute with typical data: more than 1 MB Number of bits in a word: 64 bits Number of processors used: 1 Distribution format:tar.gz Number of lines in distributed program, including test data, etc.:982 Number of bytes in distributed program, including test data, etc.: 126 051 Nature of physical problem: Reflection high-energy electron diffraction (RHEED) is a very useful technique for studying growth and surface analysis of thin epitaxial structures prepared by the molecular beam epitaxy (MBE). Nowadays, RHEED is used in many laboratories all over the world where researchers deal with the growth of materials by MBE. The RHEED technique can reveal, almost instantaneously, changes either in the coverage of the sample surface by adsorbates or in the surface structure of a thin film. In most cases the interpretation of experimental results is based on the use of dynamical diffraction approaches. Such approaches are said to be quite useful in qualitative and quantitative analysis of RHEED experimental data. Method of solution: RHEED intensities are calculated within the framework of the general matrix formulation of Peng and Whelan [Surf. Sci. Lett. 238 (1990) L446] under the one-beam condition. The dynamical diffraction calculations presented in this paper utilize the systematic reflection case in RHEED, in which the atomic potential in the planes parallel to the surface are projected on the surface normal, so that the results are insensitive to the atomic arrangement in the layers parallel to the surface. This model shows a systematic approximation in calculating dynamical RHEED intensities, and only a layer coverage factor for the nth layer was taken into account in calculating the interaction potential between the fast electron and that layer. Typical running time: The typical running time is machine and user-parameters dependent. Unusual features of the program: The program is presented in the form of a basic unit RHEED.cpp and should be compiled using C++ compilers, including C++ Builder and g++.

Integrated Network Decompositions and Dynamic Programming for Graph Optimization (INDDGO)

DOE Office of Scientific and Technical Information (OSTI.GOV)

The INDDGO software package offers a set of tools for finding exact solutions to graph optimization problems via tree decompositions and dynamic programming algorithms. Currently the framework offers serial and parallel (distributed memory) algorithms for finding tree decompositions and solving the maximum weighted independent set problem. The parallel dynamic programming algorithm is implemented on top of the MADNESS task-based runtime.

Parallel closure theory for toroidally confined plasmas

NASA Astrophysics Data System (ADS)

Ji, Jeong-Young; Held, Eric D.

2017-10-01

We solve a system of general moment equations to obtain parallel closures for electrons and ions in an axisymmetric toroidal magnetic field. Magnetic field gradient terms are kept and treated using the Fourier series method. Assuming lowest order density (pressure) and temperature to be flux labels, the parallel heat flow, friction, and viscosity are expressed in terms of radial gradients of the lowest-order temperature and pressure, parallel gradients of temperature and parallel flow, and the relative electron-ion parallel flow velocity. Convergence of closure quantities is demonstrated as the number of moments and Fourier modes are increased. Properties of the moment equations in the collisionless limit are also discussed. Combining closures with fluid equations parallel mass flow and electric current are also obtained. Work in collaboration with the PSI Center and supported by the U.S. DOE under Grant Nos. DE-SC0014033, DE-SC0016256, and DE-FG02-04ER54746.

Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

DOE PAGES

Sisto, Aaron; Stross, Clem; van der Kamp, Marc W.; ...

2017-03-28

We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail – enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2. Part one of this article is focussed on calibratingmore » our ab initio exciton Hamiltonian using two key parameters: a shift δ, which corrects for the error in TDDFT vertical excitation energies; and an effective dielectric constant ε, which describes the average screening of the transition-dipole coupling between chromophores. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, we tune the values of both δ and ε through fitting to the thermally broadened experimental absorption spectrum, giving a linear absorption spectrum that agrees reasonably well with experiment. In part two of this article, we construct a time-resolved picture of the coupled vibrational and excitation energy transfer (EET) dynamics in the sub-picosecond regime following photo-excitation. Assuming Franck–Condon excitation of a narrow eigenstate band centred at 800 nm, we use surface hopping to follow a single nonadiabatic dynamics trajectory within the full eigenstate manifold. Consistent with experimental data, this trajectory gives timescales for B800→B850 population transfer (τ B800→B850) between 650–1050 fs, and B800 population decay (τ 800→) between 10–50 fs. The dynamical picture that emerges is one of rapidly fluctuating LH2 eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the atomic vibrations of the constituent chromophores. The eigenstate fluctuations arise from disorder that is driven by vibrational dynamics with multiple characteristic timescales. The scalability of our ab initio excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.« less

Electron acceleration in a secondary magnetic island formed during magnetic reconnection with a guide field

NASA Astrophysics Data System (ADS)

Wang, Huanyu; Lu, Quanming; Huang, Can; Wang, Shui

2017-05-01

Secondary magnetic islands may be generated in the vicinity of an X line during magnetic reconnection. In this paper, by performing two-dimensional (2-D) particle-in-cell simulations, we investigate the role of a secondary magnetic island in electron acceleration during magnetic reconnection with a guide field. The electron motions are found to be adiabatic, and we analyze the contributions of the parallel electric field and Fermi and betatron mechanisms to electron acceleration in the secondary island during the evolution of magnetic reconnection. When the secondary island is formed, electrons are accelerated by the parallel electric field due to the existence of the reconnection electric field in the electron current sheet. Electrons can be accelerated by both the parallel electric field and Fermi mechanism when the secondary island begins to merge with the primary magnetic island, which is formed simultaneously with the appearance of X lines. With the increase in the guide field, the contributions of the Fermi mechanism to electron acceleration become less and less important. When the guide field is sufficiently large, the contribution of the Fermi mechanism is almost negligible.

Parallel image compression

NASA Technical Reports Server (NTRS)

Reif, John H.

1987-01-01

A parallel compression algorithm for the 16,384 processor MPP machine was developed. The serial version of the algorithm can be viewed as a combination of on-line dynamic lossless test compression techniques (which employ simple learning strategies) and vector quantization. These concepts are described. How these concepts are combined to form a new strategy for performing dynamic on-line lossy compression is discussed. Finally, the implementation of this algorithm in a massively parallel fashion on the MPP is discussed.

Electronics Book II.

ERIC Educational Resources Information Center

Johnson, Dennis; And Others

This manual, the second of three curriculum guides for an electronics course, is intended for use in a program combining vocational English as a second language (VESL) with bilingual vocational education. Ten units cover the electrical team, Ohm's law, Watt's law, series resistive circuits, parallel resistive circuits, series parallel circuits,…

Free Energy Reconstruction from Logarithmic Mean-Force Dynamics Using Multiple Nonequilibrium Trajectories.

PubMed

Morishita, Tetsuya; Yonezawa, Yasushige; Ito, Atsushi M

2017-07-11

Efficient and reliable estimation of the mean force (MF), the derivatives of the free energy with respect to a set of collective variables (CVs), has been a challenging problem because free energy differences are often computed by integrating the MF. Among various methods for computing free energy differences, logarithmic mean-force dynamics (LogMFD) [ Morishita et al., Phys. Rev. E 2012 , 85 , 066702 ] invokes the conservation law in classical mechanics to integrate the MF, which allows us to estimate the free energy profile along the CVs on-the-fly. Here, we present a method called parallel dynamics, which improves the estimation of the MF by employing multiple replicas of the system and is straightforwardly incorporated in LogMFD or a related method. In the parallel dynamics, the MF is evaluated by a nonequilibrium path-ensemble using the multiple replicas based on the Crooks-Jarzynski nonequilibrium work relation. Thanks to the Crooks relation, realizing full-equilibrium states is no longer mandatory for estimating the MF. Additionally, sampling in the hidden subspace orthogonal to the CV space is highly improved with appropriate weights for each metastable state (if any), which is hardly achievable by typical free energy computational methods. We illustrate how to implement parallel dynamics by combining it with LogMFD, which we call logarithmic parallel dynamics (LogPD). Biosystems of alanine dipeptide and adenylate kinase in explicit water are employed as benchmark systems to which LogPD is applied to demonstrate the effect of multiple replicas on the accuracy and efficiency in estimating the free energy profiles using parallel dynamics.

Automatic Management of Parallel and Distributed System Resources

NASA Technical Reports Server (NTRS)

Yan, Jerry; Ngai, Tin Fook; Lundstrom, Stephen F.

1990-01-01

Viewgraphs on automatic management of parallel and distributed system resources are presented. Topics covered include: parallel applications; intelligent management of multiprocessing systems; performance evaluation of parallel architecture; dynamic concurrent programs; compiler-directed system approach; lattice gaseous cellular automata; and sparse matrix Cholesky factorization.

Effects of eletron heating on the current driven electrostatic ion cyclotron instability and plasma transport processes along auroral field lines

NASA Technical Reports Server (NTRS)

Ganguli, Supriya B.; Mitchell, Horace G.; Palmadesso, Peter J.

1988-01-01

Fluid simulations of the plasma along auroral field lines in the return current region have been performed. It is shown that the onset of electrostatic ion cyclotron (EIC) related anomalous resistivity and the consequent heating of electrons leads to a transverse ion temperature that is much higher than that produced by the current driven EIC instability (CDICI) alone. Two processes are presented for the enhancement of ion heating by anomalous resistivity. The anomalous resistivity associated with the turbulence is limited by electron heating, so that CDICI saturates at transverse temperature that is substantially higher than in the absence of resistivity. It is suggested that this process demonstrates a positive feedback loop in the interaction between CDICI, anomalous resistivity, and parallel large-scale dynamics in the topside ionosphere.

Accurate treatment of total photoabsorption cross sections by an ab initio time-dependent method

NASA Astrophysics Data System (ADS)

Daud, Mohammad Noh

2014-09-01

A detailed discussion of parallel and perpendicular transitions required for the photoabsorption of a molecule is presented within a time-dependent view. Total photoabsorption cross sections for the first two ultraviolet absorption bands of the N2O molecule corresponding to transitions from the X1 A' state to the 21 A' and 11 A'' states are calculated to test the reliability of the method. By fully considering the property of the electric field polarization vector of the incident light, the method treats the coupling of angular momentum and the parity differently for two kinds of transitions depending on the direction of the vector whether it is: (a) situated parallel in a molecular plane for an electronic transition between states with the same symmetry; (b) situated perpendicular to a molecular plane for an electronic transition between states with different symmetry. Through this, for those transitions, we are able to offer an insightful picture of the dynamics involved and to characterize some new aspects in the photoabsorption process of N2O. Our calculations predicted that the parallel transition to the 21 A' state is the major dissociation pathway which is in qualitative agreement with the experimental observations. Most importantly, a significant improvement in the absolute value of the total cross section over previous theoretical results [R. Schinke, J. Chem. Phys. 134, 064313 (2011), M.N. Daud, G.G. Balint-Kurti, A. Brown, J. Chem. Phys. 122, 054305 (2005), S. Nanbu, M.S. Johnson, J. Phys. Chem. A 108, 8905 (2004)] was obtained.

Ion resonances and ELF wave production by an electron beam injected into the ionosphere - ECHO 6

NASA Astrophysics Data System (ADS)

Winckler, J. R.; Steffen, J. E.; Malcolm, P. R.; Erickson, K. N.; Abe, Y.; Swanson, R. L.

1984-09-01

Two effects observed with electron antennas ejected from a sounding rocket launched into the ionosphere in March 1983 carrying electron beam guns are discussed. The sensor packages were ejected and travelled parallel to the vehicle trajectory. Electric potentials were measured between the single probes and a plasma diagnostic package while the gun injected electrons into the ionosphere in perpendicular and parallel 1 kHz directions. Signal pulses over the dc-1250 kHz range were detected. A kHz gun frequency caused a signal that decreased by two orders of magnitude between 45-90 m from the beam field line. However, the signal was detectable at 1 mV/m at 120 m, supporting earlier data that indicated that pulsed electron beams can cause ELF waves in space. Beam injection parallel to the magnetic field produced an 840 Hz resonance that could be quenched by activation of a transverse beam.

Design and implementation of a novel modal space active force control concept for spatial multi-DOF parallel robotic manipulators actuated by electrical actuators.

PubMed

Yang, Chifu; Zhao, Jinsong; Li, Liyi; Agrawal, Sunil K

2018-01-01

Robotic spine brace based on parallel-actuated robotic system is a new device for treatment and sensing of scoliosis, however, the strong dynamic coupling and anisotropy problem of parallel manipulators result in accuracy loss of rehabilitation force control, including big error in direction and value of force. A novel active force control strategy named modal space force control is proposed to solve these problems. Considering the electrical driven system and contact environment, the mathematical model of spatial parallel manipulator is built. The strong dynamic coupling problem in force field is described via experiments as well as the anisotropy problem of work space of parallel manipulators. The effects of dynamic coupling on control design and performances are discussed, and the influences of anisotropy on accuracy are also addressed. With mass/inertia matrix and stiffness matrix of parallel manipulators, a modal matrix can be calculated by using eigenvalue decomposition. Making use of the orthogonality of modal matrix with mass matrix of parallel manipulators, the strong coupled dynamic equations expressed in work space or joint space of parallel manipulator may be transformed into decoupled equations formulated in modal space. According to this property, each force control channel is independent of others in the modal space, thus we proposed modal space force control concept which means the force controller is designed in modal space. A modal space active force control is designed and implemented with only a simple PID controller employed as exampled control method to show the differences, uniqueness, and benefits of modal space force control. Simulation and experimental results show that the proposed modal space force control concept can effectively overcome the effects of the strong dynamic coupling and anisotropy problem in the physical space, and modal space force control is thus a very useful control framework, which is better than the current joint space control and work space control. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

New Factorization Techniques and Parallel (log N) Algorithms for Forward Dynamics Solution of Single Closed-Chain Robot Manipulators

NASA Technical Reports Server (NTRS)

Fijany, Amir

1993-01-01

In this paper parallel 0(log N) algorithms for dynamic simulation of single closed-chain rigid multibody system as specialized to the case of a robot manipulatoar in contact with the environment are developed.

Classical trajectory studies of gas phase reaction dynamics and kinetics using ab initio potential energy surfaces

NASA Technical Reports Server (NTRS)

Jaffe, Richard L.; Pattengill, Merle D.; Schwenke, David W.

1989-01-01

Strategies for constructing global potential energy surfaces from a limited number of accurate ab initio electronic energy calculations are discussed. Generally, these data are concentrated in small regions of configuration space (e.g., in the vicinity of saddle points and energy minima) and difficulties arise in generating a potential function that is globally well-behaved. Efficient computer codes for carrying out classical trajectory calculations on vector and parallel processors are also described. Illustrations are given from recent work on the following chemical systems: Ca + HF yields CaF + H, H + H + H2 yields H2 + H2, N + O2 yields NO + O and O + N2 yields NO + N. The dynamics and kinetics of metathesis, dissociation, recombination, energy transfer and complex formation processes will be discussed.

Magnon-drag thermopile.

PubMed

Costache, Marius V; Bridoux, German; Neumann, Ingmar; Valenzuela, Sergio O

2011-12-18

Thermoelectric effects in spintronics are gathering increasing attention as a means of managing heat in nanoscale structures and of controlling spin information by using heat flow. Thermal magnons (spin-wave quanta) are expected to play a major role; however, little is known about the underlying physical mechanisms involved. The reason is the lack of information about magnon interactions and of reliable methods to obtain it, in particular for electrical conductors because of the intricate influence of electrons. Here, we demonstrate a conceptually new device that enables us to gather information on magnon-electron scattering and magnon-drag effects. The device resembles a thermopile formed by a large number of pairs of ferromagnetic wires placed between a hot and a cold source and connected thermally in parallel and electrically in series. By controlling the relative orientation of the magnetization in pairs of wires, the magnon drag can be studied independently of the electron and phonon-drag thermoelectric effects. Measurements as a function of temperature reveal the effect on magnon drag following a variation of magnon and phonon populations. This information is crucial to understand the physics of electron-magnon interactions, magnon dynamics and thermal spin transport.

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

NASA Astrophysics Data System (ADS)

Campbell, Timothy; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Ogata, Shuji; Rodgers, Stephen

1999-06-01

Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 Å thick amorphous oxide is formed; this is in excellent agreement with experiments.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel W.

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.« less

Ion and Electron Energization in Guide Field Reconnection Outflows with Kinetic Riemann Simulations and Parallel Shock Simulations

NASA Astrophysics Data System (ADS)

Zhang, Q.; Drake, J. F.; Swisdak, M.

2017-12-01

How ions and electrons are energized in magnetic reconnection outflows is an essential topic throughout the heliosphere. Here we carry out guide field PIC Riemann simulations to explore the ion and electron energization mechanisms far downstream of the x-line. Riemann simulations, with their simple magnetic geometry, facilitate the study of the reconnection outflow far downstream of the x-line in much more detail than is possible with conventional reconnection simulations. We find that the ions get accelerated at rotational discontinuities, counter stream, and give rise to two slow shocks. We demonstrate that the energization mechanism at the slow shocks is essentially the same as that of parallel electrostatic shocks. Also, the electron confining electric potential at the slow shocks is driven by the counterstreaming beams, which tend to break the quasi-neutrality. Based on this picture, we build a kinetic model to self consistently predict the downstream ion and electron temperatures. Additional explorations using parallel shock simulations also imply that in a very low beta(0.001 0.01 for a modest guide field) regime, electron energization will be insignificant compared to the ion energization. Our model and the parallel shock simulations might be used as simple tools to understand and estimate the energization of ions and electrons and the energy partition far downstream of the x-line.

A Framework for Load Balancing of Tensor Contraction Expressions via Dynamic Task Partitioning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lai, Pai-Wei; Stock, Kevin; Rajbhandari, Samyam

In this paper, we introduce the Dynamic Load-balanced Tensor Contractions (DLTC), a domain-specific library for efficient task parallel execution of tensor contraction expressions, a class of computation encountered in quantum chemistry and physics. Our framework decomposes each contraction into smaller unit of tasks, represented by an abstraction referred to as iterators. We exploit an extra level of parallelism by having tasks across independent contractions executed concurrently through a dynamic load balancing run- time. We demonstrate the improved performance, scalability, and flexibility for the computation of tensor contraction expressions on parallel computers using examples from coupled cluster methods.

Space Technology 5 Multi-Point Observations of Temporal Variability of Field-Aligned Currents

NASA Technical Reports Server (NTRS)

Le, Guan; Wang, Yongli; Slavin, James A.; Strangeway, Robert J.

2008-01-01

Space Technology 5 (ST5) is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, sun-synchronous polar orbit from March 22 to June 21, 2006, for technology validations. In this paper, we present a study of the temporal variability of field-aligned currents using multi-point magnetic field measurements from ST5. The data demonstrate that meso-scale current structures are commonly embedded within large-scale field-aligned current sheets. The meso-scale current structures are very dynamic with highly variable current density and/or polarity in time scales of approximately 10 min. They exhibit large temporal variations during both quiet and disturbed times in such time scales. On the other hand, the data also shown that the time scales for the currents to be relatively stable are approximately 1 min for meso-scale currents and approximately 10 min for large scale current sheets. These temporal features are obviously associated with dynamic variations of their particle carriers (mainly electrons) as they respond to the variations of the parallel electric field in auroral acceleration region. The characteristic time scales for the temporal variability of meso-scale field-aligned currents are found to be consistent with those of auroral parallel electric field.

Space Technology 5 (ST-5) Observations of Field-Aligned Currents: Temporal Variability

NASA Technical Reports Server (NTRS)

Le, Guan

2010-01-01

Space Technology 5 (ST-5) is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, sun-synchronous polar orbit from March 22 to June 21, 2006, for technology validations. In this paper, we present a study of the temporal variability of field-aligned currents using multi-point magnetic field measurements from STS. The data demonstrate that masoscale current structures are commonly embedded within large-scale field-aligned current sheets. The meso-scale current structures are very dynamic with highly variable current density and/or polarity in time scales of about 10 min. They exhibit large temporal variations during both quiet and disturbed times in such time scales. On the other hand, the data also shown that the time scales for the currents to be relatively stable are about I min for meso-scale currents and about 10 min for large scale current sheets. These temporal features are obviously associated with dynamic variations of their particle carriers (mainly electrons) as they respond to the variations of the parallel electric field in auroral acceleration region. The characteristic time scales for the temporal variability of meso-scale field-aligned currents are found to be consistent with those of auroral parallel electric field.

Space Technology 5 Multi-point Observations of Field-aligned Currents: Temporal Variability of Meso-Scale Structures

NASA Technical Reports Server (NTRS)

Le, Guan; Wang, Yongli; Slavin, James A.; Strangeway, Robert J.

2007-01-01

Space Technology 5 (ST5) is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, sun-synchronous polar orbit from March 22 to June 21, 2006, for technology validations. In this paper, we present a study of the temporal variability of field-aligned currents using multi-point magnetic field measurements from ST5. The data demonstrate that meso-scale current structures are commonly embedded within large-scale field-aligned current sheets. The meso-scale current structures are very dynamic with highly variable current density and/or polarity in time scales of - 10 min. They exhibit large temporal variations during both quiet and disturbed times in such time scales. On the other hand, the data also shown that the time scales for the currents to be relatively stable are approx. 1 min for meso-scale currents and approx. 10 min for large scale current sheets. These temporal features are obviously associated with dynamic variations of their particle carriers (mainly electrons) as they respond to the variations of the parallel electric field in auroral acceleration region. The characteristic time scales for the temporal variability of meso-scale field-aligned currents are found to be consistent with those of auroral parallel electric field.

Space Technology 5 (ST-5) Multipoint Observations of Temporal and Spatial Variability of Field-Aligned Currents

NASA Technical Reports Server (NTRS)

Le, Guan

2010-01-01

Space Technology 5 (ST-5) is a three micro-satellite constellation deployed into a 300 x 4500 km, dawn-dusk, sun-synchronous polar orbit from March 22 to June 21, 2006, for technology validations. In this paper, we present a study of the temporal variability of field-aligned currents using multi-point magnetic field measurements from ST5. The data demonstrate that mesoscale current structures are commonly embedded within large-scale field-aligned current sheets. The meso-scale current structures are very dynamic with highly variable current density and/or polarity in time scales of about 10 min. They exhibit large temporal variations during both quiet and disturbed times in such time scales. On the other hand, the data also shown that the time scales for the currents to be relatively stable are about 1 min for meso-scale currents and about 10 min for large scale current sheets. These temporal features are obviously associated with dynamic variations of their particle carriers (mainly electrons) as they respond to the variations of the parallel electric field in auroral acceleration region. The characteristic time scales for the temporal variability of meso-scale field-aligned currents are found to be consistent with those of auroral parallel electric field.

Probing energy transfer events in the light harvesting complex 2 (LH2) of Rhodobacter sphaeroides with two-dimensional spectroscopy.

PubMed

Fidler, Andrew F; Singh, Ved P; Long, Phillip D; Dahlberg, Peter D; Engel, Gregory S

2013-10-21

Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex.

Coupling of ab initio density functional theory and molecular dynamics for the multiscale modeling of carbon nanotubes

NASA Astrophysics Data System (ADS)

Ng, T. Y.; Yeak, S. H.; Liew, K. M.

2008-02-01

A multiscale technique is developed that couples empirical molecular dynamics (MD) and ab initio density functional theory (DFT). An overlap handshaking region between the empirical MD and ab initio DFT regions is formulated and the interaction forces between the carbon atoms are calculated based on the second-generation reactive empirical bond order potential, the long-range Lennard-Jones potential as well as the quantum-mechanical DFT derived forces. A density of point algorithm is also developed to track all interatomic distances in the system, and to activate and establish the DFT and handshaking regions. Through parallel computing, this multiscale method is used here to study the dynamic behavior of single-walled carbon nanotubes (SWCNTs) under asymmetrical axial compression. The detection of sideways buckling due to the asymmetrical axial compression is reported and discussed. It is noted from this study on SWCNTs that the MD results may be stiffer compared to those with electron density considerations, i.e. first-principle ab initio methods.

Enhanced High Performance Power Compensation Methodology by IPFC Using PIGBT-IDVR

PubMed Central

Arumugom, Subramanian; Rajaram, Marimuthu

2015-01-01

Currently, power systems are involuntarily controlled without high speed control and are frequently initiated, therefore resulting in a slow process when compared with static electronic devices. Among various power interruptions in power supply systems, voltage dips play a central role in causing disruption. The dynamic voltage restorer (DVR) is a process based on voltage control that compensates for line transients in the distributed system. To overcome these issues and to achieve a higher speed, a new methodology called the Parallel IGBT-Based Interline Dynamic Voltage Restorer (PIGBT-IDVR) method has been proposed, which mainly spotlights the dynamic processing of energy reloads in common dc-linked energy storage with less adaptive transition. The interline power flow controller (IPFC) scheme has been employed to manage the power transmission between the lines and the restorer method for controlling the reactive power in the individual lines. By employing the proposed methodology, the failure of a distributed system has been avoided and provides better performance than the existing methodologies. PMID:26613101

A plasma source driven predator-prey like mechanism as a potential cause of spiraling intermittencies in linear plasma devices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reiser, D.; Ohno, N.; Tanaka, H.

2014-03-15

Three-dimensional global drift fluid simulations are carried out to analyze coherent plasma structures appearing in the NAGDIS-II linear device (nagoya divertor plasma Simulator-II). The numerical simulations reproduce several features of the intermittent spiraling structures observed, for instance, statistical properties, rotation frequency, and the frequency of plasma expulsion. The detailed inspection of the three-dimensional plasma dynamics allows to identify the key mechanism behind the formation of these intermittent events. The resistive coupling between electron pressure and parallel electric field in the plasma source region gives rise to a quasilinear predator-prey like dynamics where the axisymmetric mode represents the prey and themore » spiraling structure with low azimuthal mode number represents the predator. This interpretation is confirmed by a reduced one-dimensional quasilinear model derived on the basis of the findings in the full three-dimensional simulations. The dominant dynamics reveals certain similarities to the classical Lotka-Volterra cycle.« less

Fluctuation dynamics in reconnecting current sheets

NASA Astrophysics Data System (ADS)

von Stechow, Adrian; Grulke, Olaf; Ji, Hantao; Yamada, Masaaki; Klinger, Thomas

2015-11-01

During magnetic reconnection, a highly localized current sheet forms at the boundary between opposed magnetic fields. Its steep perpendicular gradients and fast parallel drifts can give rise to a range of instabilities which can contribute to the overall reconnection dynamics. In two complementary laboratory reconnection experiments, MRX (PPPL, Princeton) and VINETA.II (IPP, Greifswald, Germany), magnetic fluctuations are observed within the current sheet. Despite the large differences in geometries (toroidal vs. linear), plasma parameters (high vs. low beta) and magnetic configuration (low vs. high magnetic guide field), similar broadband fluctuation characteristics are observed in both experiments. These are identified as Whistler-like fluctuations in the lower hybrid frequency range that propagate along the current sheet in the electron drift direction. They are intrinsic to the localized current sheet and largely independent of the slower reconnection dynamics. This contribution characterizes these magnetic fluctuations within the wide parameter range accessible by both experiments. Specifically, the fluctuation spectra and wave dispersion are characterized with respect to the magnetic topology and plasma parameters of the reconnecting current sheet.

Applying Parallel Processing Techniques to Tether Dynamics Simulation

NASA Technical Reports Server (NTRS)

Wells, B. Earl

1996-01-01

The focus of this research has been to determine the effectiveness of applying parallel processing techniques to a sizable real-world problem, the simulation of the dynamics associated with a tether which connects two objects in low earth orbit, and to explore the degree to which the parallelization process can be automated through the creation of new software tools. The goal has been to utilize this specific application problem as a base to develop more generally applicable techniques.

SpectraCAM SPM: a camera system with high dynamic range for scientific and medical applications

NASA Astrophysics Data System (ADS)

Bhaskaran, S.; Baiko, D.; Lungu, G.; Pilon, M.; VanGorden, S.

2005-08-01

A scientific camera system having high dynamic range designed and manufactured by Thermo Electron for scientific and medical applications is presented. The newly developed CID820 image sensor with preamplifier-per-pixel technology is employed in this camera system. The 4 Mega-pixel imaging sensor has a raw dynamic range of 82dB. Each high-transparent pixel is based on a preamplifier-per-pixel architecture and contains two photogates for non-destructive readout of the photon-generated charge (NDRO). Readout is achieved via parallel row processing with on-chip correlated double sampling (CDS). The imager is capable of true random pixel access with a maximum operating speed of 4MHz. The camera controller consists of a custom camera signal processor (CSP) with an integrated 16-bit A/D converter and a PowerPC-based CPU running a Linux embedded operating system. The imager is cooled to -40C via three-stage cooler to minimize dark current. The camera housing is sealed and is designed to maintain the CID820 imager in the evacuated chamber for at least 5 years. Thermo Electron has also developed custom software and firmware to drive the SpectraCAM SPM camera. Included in this firmware package is the new Extreme DRTM algorithm that is designed to extend the effective dynamic range of the camera by several orders of magnitude up to 32-bit dynamic range. The RACID Exposure graphical user interface image analysis software runs on a standard PC that is connected to the camera via Gigabit Ethernet.

Polaron hopping in olivine phosphates studied by nuclear resonant scattering

NASA Astrophysics Data System (ADS)

Tracy, Sally June

Valence fluctuations of Fe2+ and Fe3+ were studied in a solid solution of LixFePO4 by nuclear resonant forward scattering of synchrotron x rays while the sample was heated in a diamond-anvil pressure cell. The spectra acquired at different temperatures and pressures were analyzed for the frequencies of valence changes using the Blume-Tjon model of a system with a fluctuating Hamiltonian. These frequencies were analyzed to obtain activation energies and an activation volume for polaron hopping. There was a large suppression of hopping frequency with pressure, giving an anomalously large activation volume. This large, positive value is typical of ion diffusion, which indicates correlated motions of polarons, and Li+ ions that alter the dynamics of both. In a parallel study of NaxFePO4, the interplay between sodium ordering and electron mobility was investigated using a combination of synchrotron x-ray diffraction and nuclear resonant scattering. Conventional Mossbauer spectra were collected while the sample was heated in a resistive furnace. An analysis of the temperature evolution of the spectral shapes was used to identify the onset of fast electron hopping and determine the polaron hopping rate. Synchrotron x-ray diffraction measurements were carried out in the same temperature range. Reitveld analysis of the diffraction patterns was used to determine the temperature of sodium redistribution on the lattice. The diffraction analysis also provides new information about the phase stability of the system. The temperature evolution of the iron site occupancies from the Mossbauer measurements, combined with the synchrotron diffraction results give strong evidence for a relationship between the onset of fast electron dynamics and the redistribution of sodium in the lattice. Measurements of activation barriers for polaron hopping gave fundamental insights about the correlation between electronic carriers and mobile ions. This work established that polaron-ion interactions can alter the local dynamics of electron and ion transport. These types of coupled processes may be common in many materials used for battery electrodes, and new details concerning the influence of polaron-ion interactions on the charge dynamics are relevant to optimizing their electrochemical performance.

Nonlinear whistler waves

NASA Astrophysics Data System (ADS)

Vasko, I.; Agapitov, O. V.; Mozer, F.; Bonnell, J. W.; Krasnoselskikh, V.; Artemyev, A.; Drake, J. F.

2017-12-01

Chorus waves observed in the Earth inner magnetosphere sometimes exhibit significantly distorted (nonharmonic) parallel electric field waveform. In spectrograms these waveform features show up as overtones of chorus wave. In this work we show that the chorus wave parallel electric field is distorted due to finite temperature of electrons. The distortion of the parallel electric field is described analytically and reproduced in the numerical fluid simulations. Due to this effect the chorus energy is transferred to higher frequencies making possible efficient scattering of low ( a few keV) energy electrons.

On the electron dynamics during island coalescence in asymmetric magnetic reconnection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cazzola, E., E-mail: emanuele.cazzola@wis.kuleuven.be; Innocenti, M. E., E-mail: mariaelena.innocenti@wis.kuleuven.be; Lapenta, G., E-mail: giovanni.lapenta@wis.kuleuven.be

We present an analysis of the electron dynamics during rapid island merging in asymmetric magnetic reconnection. We consider a doubly periodic system with two asymmetric transitions. The upper layer is an asymmetric Harris sheet of finite width perturbed initially to promote a single reconnection site. The lower layer is a tangential discontinuity that promotes the formation of many X-points, separated by rapidly merging islands. Across both layers, the magnetic field and the density have a strong jump, but the pressure is held constant. Our analysis focuses on the consequences of electron energization during island coalescence. We focus first on themore » parallel and perpendicular components of the electron temperature to establish the presence of possible anisotropies and non-gyrotropies. Thanks to the direct comparison between the two different layers simulated, we can distinguish three main types of behavior characteristic of three different regions of interest. The first type represents the regions where traditional asymmetric reconnections take place without involving island merging. The second type of regions instead shows reconnection events between two merging islands. Finally, the third regions identify the regions between two diverging island and where typical signature of reconnection is not observed. Electrons in these latter regions additionally show a flat-top distribution resulting from the saturation of a two-stream instability generated by the two interacting electron beams from the two nearest reconnection points. Finally, the analysis of agyrotropy shows the presence of a distinct double structure laying all over the lower side facing the higher magnetic field region. This structure becomes quadrupolar in the proximity of the regions of the third type. The distinguishing features found for the three types of regions investigated provide clear indicators to the recently launched Magnetospheric Multiscale NASA mission for investigating magnetopause reconnection involving multiple islands.« less

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.

PubMed

Clabbers, M T B; van Genderen, E; Wan, W; Wiegers, E L; Gruene, T; Abrahams, J P

2017-09-01

Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 µm 3 , i.e. no more than 6 × 10 5 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 × 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures.

Protein structure determination by electron diffraction using a single three-dimensional nanocrystal

PubMed Central

Clabbers, M. T. B.; van Genderen, E.; Wiegers, E. L.; Gruene, T.; Abrahams, J. P.

2017-01-01

Three-dimensional nanometre-sized crystals of macromolecules currently resist structure elucidation by single-crystal X-ray crystallography. Here, a single nanocrystal with a diffracting volume of only 0.14 µm3, i.e. no more than 6 × 105 unit cells, provided sufficient information to determine the structure of a rare dimeric polymorph of hen egg-white lysozyme by electron crystallography. This is at least an order of magnitude smaller than was previously possible. The molecular-replacement solution, based on a monomeric polyalanine model, provided sufficient phasing power to show side-chain density, and automated model building was used to reconstruct the side chains. Diffraction data were acquired using the rotation method with parallel beam diffraction on a Titan Krios transmission electron microscope equipped with a novel in-house-designed 1024 × 1024 pixel Timepix hybrid pixel detector for low-dose diffraction data collection. Favourable detector characteristics include the ability to accurately discriminate single high-energy electrons from X-rays and count them, fast readout to finely sample reciprocal space and a high dynamic range. This work, together with other recent milestones, suggests that electron crystallography can provide an attractive alternative in determining biological structures. PMID:28876237

Energy Dependence of Electron-Scale Currents and Dissipation During Magnetopause Reconnection

NASA Astrophysics Data System (ADS)

Shuster, J. R.; Gershman, D. J.; Giles, B. L.; Dorelli, J.; Avanov, L. A.; Chen, L. J.; Wang, S.; Bessho, N.; Torbert, R. B.; Farrugia, C. J.; Argall, M. R.; Strangeway, R. J.; Schwartz, S. J.

2017-12-01

We investigate the electron-scale physics of reconnecting current structures observed at the magnetopause during Phase 1B of the Magnetospheric Multiscale (MMS) mission when the spacecraft separation was less than 10 km. Using single-spacecraft measurements of the current density vector Jplasma = en(vi - ve) enabled by the accuracy of the Fast Plasma Investigation (FPI) electron moments as demonstrated by Phan et al. [2016], we consider perpendicular (J⊥1 and J⊥2) and parallel (J//) currents and their corresponding kinetic electron signatures. These currents can correspond to a variety of structures in the electron velocity distribution functions measured by FPI, including perpendicular and parallel crescents like those first reported by Burch et al. [2016], parallel electron beams, counter-streaming electron populations, or sometimes simply a bulk velocity shift. By integrating the distribution function over only its angular dimensions, we compute energy-dependent 'partial' moments and employ them to characterize the energy dependence of velocities, currents, and dissipation associated with magnetic reconnection diffusion regions caught by MMS. Our technique aids in visualizing and elucidating the plasma energization mechanisms that operate during collisionless reconnection.

A quasilinear kinetic model for solar wind electrons and protons instabilities

NASA Astrophysics Data System (ADS)

Sarfraz, M.; Yoon, P. H.

2017-12-01

In situ measurements confirm the anisotropic behavior in temperatures of solar wind species. These anisotropies associated with charge particles are observed to be relaxed. In collionless limit, kinetic instabilities play a significant role to reshape particles distribution. The linear analysis results are encapsulated in inverse relationship between anisotropy and plasma beta based observations fittings techniques, simulations methods, or solution of linearized Vlasov equation. Here amacroscopic quasilinear technique is adopted to confirm inverse relationship through solutions of set of self-consistent kinetic equations. Firstly, for a homogeneous and non-collisional medium, quasilinear kinetic model is employed to display asymptotic variations of core and halo electrons temperatures and saturations of wave energy densities for electromagnetic electron cyclotron (EMEC) instability sourced by, T⊥}>T{∥ . It is shown that, in (β ∥ , T⊥}/T{∥ ) phase space, the saturations stages of anisotropies associated with core and halo electrons lined up on their respective marginal stability curves. Secondly, for case of electrons firehose instability ignited by excessive parallel temperature i.e T⊥}>T{∥ , both electrons and protons are allowed to dynamically evolve in time. It is also observed that, the trajectories of protons and electrons at saturation stages in phase space of anisotropy and plasma beta correspond to proton cyclotron and firehose marginal stability curves, respectively. Next, the outstanding issue that most of observed proton data resides in nearly isotropic state in phase space is interpreted. Here, in quasilinear frame-work of inhomogeneous solar wind system, a set of self-consistent quasilinear equations is formulated to show a dynamical variations of temperatures with spatial distributions. On choice of different initial parameters, it is shown that, interplay of electron and proton instabilities provides an counter-balancing force to slow down the protons away from marginal stability states. As we are dealing both, protons and electrons for radially expanding solar wind plasma, our present approach may eventually be incorporated in global-kinetic models of the solar wind species.

Nonequilibrium dynamical mean-field theory

NASA Astrophysics Data System (ADS)

Freericks, James

2007-03-01

Dynamical mean-field theory (DMFT) is establishing itself as one of the most powerful approaches to the quantum many-body problem in strongly correlated electron materials. Recently, the formalism has been generalized to study nonequilibrium problems [1,2], such as the evolution of Bloch oscillations in a material that changes from a diffusive metal to a Mott insulator [2,3]. Using a real-time formalism on the Kadanoff-Baym-Keldysh contour, the DMFT algorithm can be generalized to the case of systems that are not time-translation invariant. The computational algorithm has a parallel implementation with essentially a linear scale up when running on thousands of processors. Results on the decay of Bloch oscillations, their change of character within the Mott insulator, and movies on how electrons redistribute themselves due to their response to an external electrical field will be presented. In addition to solid-state applications, this work also applies to the behavior of mixtures of light and heavy cold atoms in optical lattices. [1] V. M. Turkowski and J. K. Freericks, Spectral moment sum rules for strongly correlated electrons in time-dependent electric fields, Phys. Rev. B 075108 (2006); Erratum, Phys. Rev. B 73, 209902(E) (2006). [2] J. K. Freericks, V. M. Turkowski , and V. Zlati'c, Nonlinear response of strongly correlated materials to large electric fields, in Proceedings of the HPCMP Users Group Conference 2006, Denver, CO, June 26--29, 2006 edited by D. E. Post (IEEE Computer Society, Los Alamitos, CA, 2006), to appear. [3] J. K. Freericks, V. M. Turkowski, and V. Zlati'c, Nonequilibrium dynamical mean-field theory, submitted to Phys. Rev. Lett. cond-mat//0607053.

Dynamics and control of cable-suspended parallel robots for giant telescopes

NASA Astrophysics Data System (ADS)

Zhuang, Peng; Yao, Zhengqiu

2006-06-01

A cable-suspended parallel robot utilizes the basic idea of Stewart platform but replaces parallel links with cables and linear actuators with winches. It has many advantages over a conventional crane. The concept of applying a cable-suspended parallel robot into the construction and maintenance of giant telescope is presented in this paper. Compared with the mass and travel of the moving platform of the robot, the mass and deformation of the cables can be disregarded. Based on the premises, the kinematic and dynamic models of the robot are built. Through simulation, the inertia and gravity of moving platform are found to have dominant effect on the dynamic characteristic of the robot, while the dynamics of actuators can be disregarded, so a simplified dynamic model applicable to real-time control is obtained. Moreover, according to control-law partitioning approach and optimization theory, a workspace model-based controller is proposed considering the characteristic that the cables can only pull but not push. The simulation results indicate that the controller possesses good accuracy in pose and speed tracking, and keeps the cables in reliable tension by maintaining the minimum strain above a certain given value, thus ensures smooth motion and accurate localization for moving platform.

Dynamic Load Balancing for Grid Partitioning on a SP-2 Multiprocessor: A Framework

NASA Technical Reports Server (NTRS)

Sohn, Andrew; Simon, Horst; Lasinski, T. A. (Technical Monitor)

1994-01-01

Computational requirements of full scale computational fluid dynamics change as computation progresses on a parallel machine. The change in computational intensity causes workload imbalance of processors, which in turn requires a large amount of data movement at runtime. If parallel CFD is to be successful on a parallel or massively parallel machine, balancing of the runtime load is indispensable. Here a framework is presented for dynamic load balancing for CFD applications, called Jove. One processor is designated as a decision maker Jove while others are assigned to computational fluid dynamics. Processors running CFD send flags to Jove in a predetermined number of iterations to initiate load balancing. Jove starts working on load balancing while other processors continue working with the current data and load distribution. Jove goes through several steps to decide if the new data should be taken, including preliminary evaluate, partition, processor reassignment, cost evaluation, and decision. Jove running on a single EBM SP2 node has been completely implemented. Preliminary experimental results show that the Jove approach to dynamic load balancing can be effective for full scale grid partitioning on the target machine IBM SP2.

Dynamic Load Balancing For Grid Partitioning on a SP-2 Multiprocessor: A Framework

NASA Technical Reports Server (NTRS)

Sohn, Andrew; Simon, Horst; Lasinski, T. A. (Technical Monitor)

1994-01-01

Computational requirements of full scale computational fluid dynamics change as computation progresses on a parallel machine. The change in computational intensity causes workload imbalance of processors, which in turn requires a large amount of data movement at runtime. If parallel CFD is to be successful on a parallel or massively parallel machine, balancing of the runtime load is indispensable. Here a framework is presented for dynamic load balancing for CFD applications, called Jove. One processor is designated as a decision maker Jove while others are assigned to computational fluid dynamics. Processors running CFD send flags to Jove in a predetermined number of iterations to initiate load balancing. Jove starts working on load balancing while other processors continue working with the current data and load distribution. Jove goes through several steps to decide if the new data should be taken, including preliminary evaluate, partition, processor reassignment, cost evaluation, and decision. Jove running on a single IBM SP2 node has been completely implemented. Preliminary experimental results show that the Jove approach to dynamic load balancing can be effective for full scale grid partitioning on the target machine IBM SP2.

Parallel image-acquisition in continuous-wave electron paramagnetic resonance imaging with a surface coil array: Proof-of-concept experiments

NASA Astrophysics Data System (ADS)

Enomoto, Ayano; Hirata, Hiroshi

2014-02-01

This article describes a feasibility study of parallel image-acquisition using a two-channel surface coil array in continuous-wave electron paramagnetic resonance (CW-EPR) imaging. Parallel EPR imaging was performed by multiplexing of EPR detection in the frequency domain. The parallel acquisition system consists of two surface coil resonators and radiofrequency (RF) bridges for EPR detection. To demonstrate the feasibility of this method of parallel image-acquisition with a surface coil array, three-dimensional EPR imaging was carried out using a tube phantom. Technical issues in the multiplexing method of EPR detection were also clarified. We found that degradation in the signal-to-noise ratio due to the interference of RF carriers is a key problem to be solved.

CSM parallel structural methods research

NASA Technical Reports Server (NTRS)

Storaasli, Olaf O.

1989-01-01

Parallel structural methods, research team activities, advanced architecture computers for parallel computational structural mechanics (CSM) research, the FLEX/32 multicomputer, a parallel structural analyses testbed, blade-stiffened aluminum panel with a circular cutout and the dynamic characteristics of a 60 meter, 54-bay, 3-longeron deployable truss beam are among the topics discussed.

Rigid-flexible coupling dynamic modeling and investigation of a redundantly actuated parallel manipulator with multiple actuation modes

NASA Astrophysics Data System (ADS)

Liang, Dong; Song, Yimin; Sun, Tao; Jin, Xueying

2017-09-01

A systematic dynamic modeling methodology is presented to develop the rigid-flexible coupling dynamic model (RFDM) of an emerging flexible parallel manipulator with multiple actuation modes. By virtue of assumed mode method, the general dynamic model of an arbitrary flexible body with any number of lumped parameters is derived in an explicit closed form, which possesses the modular characteristic. Then the completely dynamic model of system is formulated based on the flexible multi-body dynamics (FMD) theory and the augmented Lagrangian multipliers method. An approach of combining the Udwadia-Kalaba formulation with the hybrid TR-BDF2 numerical algorithm is proposed to address the nonlinear RFDM. Two simulation cases are performed to investigate the dynamic performance of the manipulator with different actuation modes. The results indicate that the redundant actuation modes can effectively attenuate vibration and guarantee higher dynamic performance compared to the traditional non-redundant actuation modes. Finally, a virtual prototype model is developed to demonstrate the validity of the presented RFDM. The systematic methodology proposed in this study can be conveniently extended for the dynamic modeling and controller design of other planar flexible parallel manipulators, especially the emerging ones with multiple actuation modes.

Dynamic performance of high speed solenoid valve with parallel coils

NASA Astrophysics Data System (ADS)

Kong, Xiaowu; Li, Shizhen

2014-07-01

The methods of improving the dynamic performance of high speed on/off solenoid valve include increasing the magnetic force of armature and the slew rate of coil current, decreasing the mass and stroke of moving parts. The increase of magnetic force usually leads to the decrease of current slew rate, which could increase the delay time of the dynamic response of solenoid valve. Using a high voltage to drive coil can solve this contradiction, but a high driving voltage can also lead to more cost and a decrease of safety and reliability. In this paper, a new scheme of parallel coils is investigated, in which the single coil of solenoid is replaced by parallel coils with same ampere turns. Based on the mathematic model of high speed solenoid valve, the theoretical formula for the delay time of solenoid valve is deduced. Both the theoretical analysis and the dynamic simulation show that the effect of dividing a single coil into N parallel sub-coils is close to that of driving the single coil with N times of the original driving voltage as far as the delay time of solenoid valve is concerned. A specific test bench is designed to measure the dynamic performance of high speed on/off solenoid valve. The experimental results also prove that both the delay time and switching time of the solenoid valves can be decreased greatly by adopting the parallel coil scheme. This research presents a simple and practical method to improve the dynamic performance of high speed on/off solenoid valve.

Parallel Implicit Runge-Kutta Methods Applied to Coupled Orbit/Attitude Propagation

NASA Astrophysics Data System (ADS)

Hatten, Noble; Russell, Ryan P.

2017-12-01

A variable-step Gauss-Legendre implicit Runge-Kutta (GLIRK) propagator is applied to coupled orbit/attitude propagation. Concepts previously shown to improve efficiency in 3DOF propagation are modified and extended to the 6DOF problem, including the use of variable-fidelity dynamics models. The impact of computing the stage dynamics of a single step in parallel is examined using up to 23 threads and 22 associated GLIRK stages; one thread is reserved for an extra dynamics function evaluation used in the estimation of the local truncation error. Efficiency is found to peak for typical examples when using approximately 8 to 12 stages for both serial and parallel implementations. Accuracy and efficiency compare favorably to explicit Runge-Kutta and linear-multistep solvers for representative scenarios. However, linear-multistep methods are found to be more efficient for some applications, particularly in a serial computing environment, or when parallelism can be applied across multiple trajectories.

The Goddard Space Flight Center Program to develop parallel image processing systems

NASA Technical Reports Server (NTRS)

Schaefer, D. H.

1972-01-01

Parallel image processing which is defined as image processing where all points of an image are operated upon simultaneously is discussed. Coherent optical, noncoherent optical, and electronic methods are considered parallel image processing techniques.

Lattice dynamics calculations based on density-functional perturbation theory in real space

NASA Astrophysics Data System (ADS)

Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

2017-06-01

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

Implementation of molecular dynamics and its extensions with the coarse-grained UNRES force field on massively parallel systems; towards millisecond-scale simulations of protein structure, dynamics, and thermodynamics

PubMed Central

Liwo, Adam; Ołdziej, Stanisław; Czaplewski, Cezary; Kleinerman, Dana S.; Blood, Philip; Scheraga, Harold A.

2010-01-01

We report the implementation of our united-residue UNRES force field for simulations of protein structure and dynamics with massively parallel architectures. In addition to coarse-grained parallelism already implemented in our previous work, in which each conformation was treated by a different task, we introduce a fine-grained level in which energy and gradient evaluation are split between several tasks. The Message Passing Interface (MPI) libraries have been utilized to construct the parallel code. The parallel performance of the code has been tested on a professional Beowulf cluster (Xeon Quad Core), a Cray XT3 supercomputer, and two IBM BlueGene/P supercomputers with canonical and replica-exchange molecular dynamics. With IBM BlueGene/P, about 50 % efficiency and 120-fold speed-up of the fine-grained part was achieved for a single trajectory of a 767-residue protein with use of 256 processors/trajectory. Because of averaging over the fast degrees of freedom, UNRES provides an effective 1000-fold speed-up compared to the experimental time scale and, therefore, enables us to effectively carry out millisecond-scale simulations of proteins with 500 and more amino-acid residues in days of wall-clock time. PMID:20305729

Photodissociation dynamics of H2O at 111.5 nm by a vacuum ultraviolet free electron laser

NASA Astrophysics Data System (ADS)

Wang, Heilong; Yu, Yong; Chang, Yao; Su, Shu; Yu, Shengrui; Li, Qinming; Tao, Kai; Ding, Hongli; Yang, Jaiyue; Wang, Guanglei; Che, Li; He, Zhigang; Chen, Zhichao; Wang, Xingan; Zhang, Weiqing; Dai, Dongxu; Wu, Guorong; Yuan, Kaijun; Yang, Xueming

2018-03-01

Photodissociation dynamics of H2O via the F ˜ state at 111.5 nm were investigated using the high resolution H-atom Rydberg "tagging" time-of-flight (TOF) technique, in combination with the tunable vacuum ultraviolet free electron laser at the Dalian Coherent Light Source. The product translational energy distributions and angular distributions in both parallel and perpendicular directions were derived from the recorded TOF spectra. Based on these distributions, the quantum state distributions and angular anisotropy parameters of OH (X) and OH (A) products have been determined. For the OH (A) + H channel, highly rotationally excited OH (A) products have been observed. These products are ascribed to a fast direct dissociation on the B ˜ 1A1 state surface after multi-step internal conversions from the initial excited F ˜ state to the B ˜ state. While for the OH (X) + H channel, very highly rotationally excited OH (X) products with moderate vibrational excitation are revealed and attributed to the dissociation via a nonadiabatic pathway through the well-known two conical intersections between the B ˜ -state and the X ˜ -state surfaces.

Investigation of effective impact parameters in electron-ion temperature relaxation via Particle-Particle Coulombic molecular dynamics

NASA Astrophysics Data System (ADS)

Zhao, Yinjian

2017-09-01

Aiming at a high simulation accuracy, a Particle-Particle (PP) Coulombic molecular dynamics model is implemented to study the electron-ion temperature relaxation. In this model, the Coulomb's law is directly applied in a bounded system with two cutoffs at both short and long length scales. By increasing the range between the two cutoffs, it is found that the relaxation rate deviates from the BPS theory and approaches the LS theory and the GMS theory. Also, the effective minimum and maximum impact parameters (bmin* and bmax*) are obtained. For the simulated plasma condition, bmin* is about 6.352 times smaller than the Landau length (bC), and bmax* is about 2 times larger than the Debye length (λD), where bC and λD are used in the LS theory. Surprisingly, the effective relaxation time obtained from the PP model is very close to the LS theory and the GMS theory, even though the effective Coulomb logarithm is two times greater than the one used in the LS theory. Besides, this work shows that the PP model (commonly known as computationally expensive) is becoming practicable via GPU parallel computing techniques.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vaezi, P.; Holland, C.; Thakur, S. C.

The Controlled Shear Decorrelation Experiment (CSDX) linear plasma device provides a unique platform for investigating the underlying physics of self-regulating drift-wave turbulence/zonal flow dynamics. A minimal model of 3D drift-reduced nonlocal cold ion fluid equations which evolves density, vorticity, and electron temperature fluctuations, with proper sheath boundary conditions, is used to simulate dynamics of the turbulence in CSDX and its response to changes in parallel boundary conditions. These simulations are then carried out using the BOUndary Turbulence (BOUT++) framework and use equilibrium electron density and temperature profiles taken from experimental measurements. The results show that density gradient-driven drift-waves are themore » dominant instability in CSDX. However, the choice of insulating or conducting endplate boundary conditions affects the linear growth rates and energy balance of the system due to the absence or addition of Kelvin-Helmholtz modes generated by the sheath-driven equilibrium E × B shear and sheath-driven temperature gradient instability. Moreover, nonlinear simulation results show that the boundary conditions impact the turbulence structure and zonal flow formation, resulting in less broadband (more quasi-coherent) turbulence and weaker zonal flow in conducting boundary condition case. These results are qualitatively consistent with earlier experimental observations.« less

Parallel processing implementation for the coupled transport of photons and electrons using OpenMP

NASA Astrophysics Data System (ADS)

Doerner, Edgardo

2016-05-01

In this work the use of OpenMP to implement the parallel processing of the Monte Carlo (MC) simulation of the coupled transport for photons and electrons is presented. This implementation was carried out using a modified EGSnrc platform which enables the use of the Microsoft Visual Studio 2013 (VS2013) environment, together with the developing tools available in the Intel Parallel Studio XE 2015 (XE2015). The performance study of this new implementation was carried out in a desktop PC with a multi-core CPU, taking as a reference the performance of the original platform. The results were satisfactory, both in terms of scalability as parallelization efficiency.

Dynamics modeling for parallel haptic interfaces with force sensing and control.

PubMed

Bernstein, Nicholas; Lawrence, Dale; Pao, Lucy

2013-01-01

Closed-loop force control can be used on haptic interfaces (HIs) to mitigate the effects of mechanism dynamics. A single multidimensional force-torque sensor is often employed to measure the interaction force between the haptic device and the user's hand. The parallel haptic interface at the University of Colorado (CU) instead employs smaller 1D force sensors oriented along each of the five actuating rods to build up a 5D force vector. This paper shows that a particular manipulandum/hand partition in the system dynamics is induced by the placement and type of force sensing, and discusses the implications on force and impedance control for parallel haptic interfaces. The details of a "squaring down" process are also discussed, showing how to obtain reduced degree-of-freedom models from the general six degree-of-freedom dynamics formulation.

GPU accelerated dynamic functional connectivity analysis for functional MRI data.

PubMed

Akgün, Devrim; Sakoğlu, Ünal; Esquivel, Johnny; Adinoff, Bryon; Mete, Mutlu

2015-07-01

Recent advances in multi-core processors and graphics card based computational technologies have paved the way for an improved and dynamic utilization of parallel computing techniques. Numerous applications have been implemented for the acceleration of computationally-intensive problems in various computational science fields including bioinformatics, in which big data problems are prevalent. In neuroimaging, dynamic functional connectivity (DFC) analysis is a computationally demanding method used to investigate dynamic functional interactions among different brain regions or networks identified with functional magnetic resonance imaging (fMRI) data. In this study, we implemented and analyzed a parallel DFC algorithm based on thread-based and block-based approaches. The thread-based approach was designed to parallelize DFC computations and was implemented in both Open Multi-Processing (OpenMP) and Compute Unified Device Architecture (CUDA) programming platforms. Another approach developed in this study to better utilize CUDA architecture is the block-based approach, where parallelization involves smaller parts of fMRI time-courses obtained by sliding-windows. Experimental results showed that the proposed parallel design solutions enabled by the GPUs significantly reduce the computation time for DFC analysis. Multicore implementation using OpenMP on 8-core processor provides up to 7.7× speed-up. GPU implementation using CUDA yielded substantial accelerations ranging from 18.5× to 157× speed-up once thread-based and block-based approaches were combined in the analysis. Proposed parallel programming solutions showed that multi-core processor and CUDA-supported GPU implementations accelerated the DFC analyses significantly. Developed algorithms make the DFC analyses more practical for multi-subject studies with more dynamic analyses. Copyright © 2015 Elsevier Ltd. All rights reserved.

DICE/ColDICE: 6D collisionless phase space hydrodynamics using a lagrangian tesselation

NASA Astrophysics Data System (ADS)

Sousbie, Thierry

2018-01-01

DICE is a C++ template library designed to solve collisionless fluid dynamics in 6D phase space using massively parallel supercomputers via an hybrid OpenMP/MPI parallelization. ColDICE, based on DICE, implements a cosmological and physical VLASOV-POISSON solver for cold systems such as dark matter (CDM) dynamics.

H+ and O+ dynamics during ultra-low frequency waves in the Earth's magnetotail plasma sheet

NASA Astrophysics Data System (ADS)

De Spiegeleer, Alexandre; Hamrin, Maria; Pitkänen, Timo; Volwerk, Martin; Mouikis, Christopher; Kistler, Lynn; Nilsson, Hans; Norqvist, Patrik; Andersson, Laila

2017-04-01

The concentration of ionospheric oxygen (O^+) in the magnetotail plasma sheet can be relatively elevated depending on, for instance, the geomagnetic activity as well as the solar cycle. The dynamics of the tail plasma sheet can be affected by the presence of O+ via for example the generation of instabilities such as the Kelvin-Helmholtz instability. However, the O+ is not always taken into account when studying the dynamics of the tail plasma sheet. We investigate proton (H^+) and O+ during ultra-low frequency waves (period > 5 min) in the mid-tail plasma sheet (beyond 10R_E) using Cluster data. We observe that the velocity of O+ can be significantly different from that of H^+. When occuring, this velocity difference always seems to be in the direction parallel to the magnetic field. The parallel velocity of the two species can be observed to be somewhat out of phase, meaning that while one species flows in the parallel direction, the other flows in the anti-parallel direction. Possible causes for such large discrepancies between the dynamics of O+ and H+ are discussed.

Current correlations for the transport of interacting electrons through parallel quantum dots in a photon cavity

NASA Astrophysics Data System (ADS)

Gudmundsson, Vidar; Abdullah, Nzar Rauf; Sitek, Anna; Goan, Hsi-Sheng; Tang, Chi-Shung; Manolescu, Andrei

2018-06-01

We calculate the current correlations for the steady-state electron transport through multi-level parallel quantum dots embedded in a short quantum wire, that is placed in a non-perfect photon cavity. We account for the electron-electron Coulomb interaction, and the para- and diamagnetic electron-photon interactions with a stepwise scheme of configuration interactions and truncation of the many-body Fock spaces. In the spectral density of the temporal current-current correlations we identify all the transitions, radiative and non-radiative, active in the system in order to maintain the steady state. We observe strong signs of two types of Rabi oscillations.

A transient FETI methodology for large-scale parallel implicit computations in structural mechanics

NASA Technical Reports Server (NTRS)

Farhat, Charbel; Crivelli, Luis; Roux, Francois-Xavier

1992-01-01

Explicit codes are often used to simulate the nonlinear dynamics of large-scale structural systems, even for low frequency response, because the storage and CPU requirements entailed by the repeated factorizations traditionally found in implicit codes rapidly overwhelm the available computing resources. With the advent of parallel processing, this trend is accelerating because explicit schemes are also easier to parallelize than implicit ones. However, the time step restriction imposed by the Courant stability condition on all explicit schemes cannot yet -- and perhaps will never -- be offset by the speed of parallel hardware. Therefore, it is essential to develop efficient and robust alternatives to direct methods that are also amenable to massively parallel processing because implicit codes using unconditionally stable time-integration algorithms are computationally more efficient when simulating low-frequency dynamics. Here we present a domain decomposition method for implicit schemes that requires significantly less storage than factorization algorithms, that is several times faster than other popular direct and iterative methods, that can be easily implemented on both shared and local memory parallel processors, and that is both computationally and communication-wise efficient. The proposed transient domain decomposition method is an extension of the method of Finite Element Tearing and Interconnecting (FETI) developed by Farhat and Roux for the solution of static problems. Serial and parallel performance results on the CRAY Y-MP/8 and the iPSC-860/128 systems are reported and analyzed for realistic structural dynamics problems. These results establish the superiority of the FETI method over both the serial/parallel conjugate gradient algorithm with diagonal scaling and the serial/parallel direct method, and contrast the computational power of the iPSC-860/128 parallel processor with that of the CRAY Y-MP/8 system.

Magnetic sensor for building structural vibrations.

PubMed

García, Alfonso; Morón, Carlos; Tremps, Enrique

2014-02-05

This paper shows a new displacement-to-frequency transducer based on the variation of a coil inductance when a magnetic core is partially or completely inserted inside. This transducer is based on a Colpitts oscillator due its low manufacturing price, behavior and immunity to noise. A tank circuit with a configuration in parallel was used because it can be employed at lower frequencies and it enables it to make a direct analysis. The sensor has a dynamic range equal to the length of the coil. The cores can exchange sensors (coils with its ferromagnetic core) using the same electronic measuring system. In this way, with only an electronic circuit, the core sensor determines the measurement range. The obtained resolution is higher than 1/100,000, and the sensor also allows the measurement and knowing in real time the effect of vibration, thermal expansion, referred overload movements, etc.., that can occur in the structural elements of a building.

Magnetic Sensor for Building Structural Vibrations

PubMed Central

García, Alfonso; Morón, Carlos; Tremps, Enrique

2014-01-01

This paper shows a new displacement-to-frequency transducer based on the variation of a coil inductance when a magnetic core is partially or completely inserted inside. This transducer is based on a Colpitts oscillator due its low manufacturing price, behavior and immunity to noise. A tank circuit with a configuration in parallel was used because it can be employed at lower frequencies and it enables it to make a direct analysis. The sensor has a dynamic range equal to the length of the coil. The cores can exchange sensors (coils with its ferromagnetic core) using the same electronic measuring system. In this way, with only an electronic circuit, the core sensor determines the measurement range. The obtained resolution is higher than 1/100,000, and the sensor also allows the measurement and knowing in real time the effect of vibration, thermal expansion, referred overload movements, etc.., that can occur in the structural elements of a building. PMID:24504104

Parallel pivoting combined with parallel reduction

NASA Technical Reports Server (NTRS)

Alaghband, Gita

1987-01-01

Parallel algorithms for triangularization of large, sparse, and unsymmetric matrices are presented. The method combines the parallel reduction with a new parallel pivoting technique, control over generations of fill-ins and a check for numerical stability, all done in parallel with the work being distributed over the active processes. The parallel technique uses the compatibility relation between pivots to identify parallel pivot candidates and uses the Markowitz number of pivots to minimize fill-in. This technique is not a preordering of the sparse matrix and is applied dynamically as the decomposition proceeds.

Mirror force induced wave dispersion in Alfvén waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Damiano, P. A.; Johnson, J. R.

2013-06-15

Recent hybrid MHD-kinetic electron simulations of global scale standing shear Alfvén waves along the Earth's closed dipolar magnetic field lines show that the upward parallel current region within these waves saturates and broadens perpendicular to the ambient magnetic field and that this broadening increases with the electron temperature. Using resistive MHD simulations, with a parallel Ohm's law derived from the linear Knight relation (which expresses the current-voltage relationship along an auroral field line), we explore the nature of this broadening in the context of the increased perpendicular Poynting flux resulting from the increased parallel electric field associated with mirror forcemore » effects. This increased Poynting flux facilitates wave energy dispersion across field lines which in-turn allows for electron acceleration to carry the field aligned current on adjacent field lines. This mirror force driven dispersion can dominate over that associated with electron inertial effects for global scale waves.« less

A hybrid algorithm for parallel molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mangiardi, Chris M.; Meyer, R.

2017-10-01

This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.

Large-scale molecular dynamics simulation of DNA: implementation and validation of the AMBER98 force field in LAMMPS.

PubMed

Grindon, Christina; Harris, Sarah; Evans, Tom; Novik, Keir; Coveney, Peter; Laughton, Charles

2004-07-15

Molecular modelling played a central role in the discovery of the structure of DNA by Watson and Crick. Today, such modelling is done on computers: the more powerful these computers are, the more detailed and extensive can be the study of the dynamics of such biological macromolecules. To fully harness the power of modern massively parallel computers, however, we need to develop and deploy algorithms which can exploit the structure of such hardware. The Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a scalable molecular dynamics code including long-range Coulomb interactions, which has been specifically designed to function efficiently on parallel platforms. Here we describe the implementation of the AMBER98 force field in LAMMPS and its validation for molecular dynamics investigations of DNA structure and flexibility against the benchmark of results obtained with the long-established code AMBER6 (Assisted Model Building with Energy Refinement, version 6). Extended molecular dynamics simulations on the hydrated DNA dodecamer d(CTTTTGCAAAAG)(2), which has previously been the subject of extensive dynamical analysis using AMBER6, show that it is possible to obtain excellent agreement in terms of static, dynamic and thermodynamic parameters between AMBER6 and LAMMPS. In comparison with AMBER6, LAMMPS shows greatly improved scalability in massively parallel environments, opening up the possibility of efficient simulations of order-of-magnitude larger systems and/or for order-of-magnitude greater simulation times.

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

DOE PAGES

Sachan, Ritesh; Zarkadoula, Eva; Ou, Xin; ...

2018-04-26

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2B 2O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2Ti 2O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. Wemore » also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2B 2O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.« less

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sachan, Ritesh; Zarkadoula, Eva; Ou, Xin

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2B 2O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2Ti 2O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. Wemore » also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2B 2O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.« less

DGDFT: A massively parallel method for large scale density functional theory calculations.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao

2015-09-28

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) method, for efficient large-scale Kohn-Sham DFT based electronic structure calculations. The DGDFT method uses adaptive local basis (ALB) functions generated on-the-fly during the self-consistent field iteration to represent the solution to the Kohn-Sham equations. The use of the ALB set provides a systematic way to improve the accuracy of the approximation. By using the pole expansion and selected inversion technique to compute electron density, energy, and atomic forces, we can make the computational complexity of DGDFT scale at most quadratically with respect to the number of electrons for both insulating and metallic systems. We show that for the two-dimensional (2D) phosphorene systems studied here, using 37 basis functions per atom allows us to reach an accuracy level of 1.3 × 10(-4) Hartree/atom in terms of the error of energy and 6.2 × 10(-4) Hartree/bohr in terms of the error of atomic force, respectively. DGDFT can achieve 80% parallel efficiency on 128,000 high performance computing cores when it is used to study the electronic structure of 2D phosphorene systems with 3500-14 000 atoms. This high parallel efficiency results from a two-level parallelization scheme that we will describe in detail.

Dynamic overset grid communication on distributed memory parallel processors

NASA Technical Reports Server (NTRS)

Barszcz, Eric; Weeratunga, Sisira K.; Meakin, Robert L.

1993-01-01

A parallel distributed memory implementation of intergrid communication for dynamic overset grids is presented. Included are discussions of various options considered during development. Results are presented comparing an Intel iPSC/860 to a single processor Cray Y-MP. Results for grids in relative motion show the iPSC/860 implementation to be faster than the Cray implementation.

Analysis of Serial and Parallel Algorithms for Use in Molecular Dynamics.. Review and Proposals

NASA Astrophysics Data System (ADS)

Mazzone, A. M.

This work analyzes the stability and accuracy of multistep methods, either for serial or parallel calculations, applied to molecular dynamics simulations. Numerical testing is made by evaluating the equilibrium configurations of mono-elemental crystalline lattices of metallic and semiconducting type (Ag and Si, respectively) and of a cubic CuY compound.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe

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 formore » 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.« less

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

DOE PAGES

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; ...

2017-11-14

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 formore » 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.« less

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

NASA Astrophysics Data System (ADS)

Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe; Gagliardi, Laura; de Jong, Wibe A.

2017-11-01

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. 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.

The Temporal Dynamics of Visual Search: Evidence for Parallel Processing in Feature and Conjunction Searches

PubMed Central

McElree, Brian; Carrasco, Marisa

2012-01-01

Feature and conjunction searches have been argued to delineate parallel and serial operations in visual processing. The authors evaluated this claim by examining the temporal dynamics of the detection of features and conjunctions. The 1st experiment used a reaction time (RT) task to replicate standard mean RT patterns and to examine the shapes of the RT distributions. The 2nd experiment used the response-signal speed–accuracy trade-off (SAT) procedure to measure discrimination (asymptotic detection accuracy) and detection speed (processing dynamics). Set size affected discrimination in both feature and conjunction searches but affected detection speed only in the latter. Fits of models to the SAT data that included a serial component overpredicted the magnitude of the observed dynamics differences. The authors concluded that both features and conjunctions are detected in parallel. Implications for the role of attention in visual processing are discussed. PMID:10641310

Dosimetric verification of gated delivery of electron beams using a 2D ion chamber array

PubMed Central

Yoganathan, S. A.; Das, K. J. Maria; Raj, D. Gowtham; Kumar, Shaleen

2015-01-01

The purpose of this study was to compare the dosimetric characteristics; such as beam output, symmetry and flatness between gated and non-gated electron beams. Dosimetric verification of gated delivery was carried for all electron beams available on Varian CL 2100CD medical linear accelerator. Measurements were conducted for three dose rates (100 MU/min, 300 MU/min and 600 MU/min) and two respiratory motions (breathing period of 4s and 8s). Real-time position management (RPM) system was used for the gated deliveries. Flatness and symmetry values were measured using Imatrixx 2D ion chamber array device and the beam output was measured using plane parallel ion chamber. These detector systems were placed over QUASAR motion platform which was programmed to simulate the respiratory motion of target. The dosimetric characteristics of gated deliveries were compared with non-gated deliveries. The flatness and symmetry of all the evaluated electron energies did not differ by more than 0.7 % with respect to corresponding non-gated deliveries. The beam output variation of gated electron beam was less than 0.6 % for all electron energies except for 16 MeV (1.4 %). Based on the results of this study, it can be concluded that Varian CL2100 CD is well suitable for gated delivery of non-dynamic electron beams. PMID:26170552

Intrachain versus interchain electron transport in poly(fluorene-alt-benzothiadiazole): a quantum-chemical insight.

PubMed

Van Vooren, Antoine; Kim, Ji-Seon; Cornil, Jérôme

2008-05-16

Poly(9,9-di-n-octylfluorene-alt-benzothiadiazole) [F8BT], displays very different charge-transport properties for holes versus electrons when comparing annealed and pristine thin films and transport parallel (intrachain) and perpendicular (interchain) to the polymer axes. The present theoretical contribution focuses on the electron-transport properties of F8BT chains and compares the efficiency of intrachain versus interchain transport in the hopping regime. The theoretical results rationalize significantly lowered electron mobility in annealed F8BT thin films and the smaller mobility anisotropy (mu( parallel)/mu( perpendicular)) measured for electrons in aligned films (i.e. 5-7 compared to 10-15 for holes).

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.« less

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

DOE PAGES

Ibrahim, Khaled Z.; Epifanovsky, Evgeny; Williams, Samuel; ...

2017-03-08

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts tomore » extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.« less

Joint Services Electronics Program

NASA Astrophysics Data System (ADS)

Tinkham, Michael

1989-07-01

Topics addressed include: Electronic Theory of Semiconductor Alloys and Superlattices; Pressure Dependence of Photo Luminescence Excitation in GaAs/Al(x)Ga(1-x)As Multi-Quantum Wells; X Ray Surface Characterization; High Temperature Superconductivity; Quantum and Charging Phenomena in Mesoscopic Josephson Junctions; Nonlinear Dynamics of Electronic Neural Networks; Structural and Electronic Studies of Semiconductor Interfaces and Surfaces; Interaction of Ultrashort Laser Pulses with Semiconductor Surfaces; Multiphoton Vibrational Excitation of Molecules; Analytical and Numerical Determination of the Fields of Antennas near an Interface Between Two Half-Spaces with Significantly Different Wave Numbers; Theoretical Study of Lateral-Wave Propagation in Horizontally-Layered Media; Lateral Electromagnetic Waves from a Horizontal Antenna for Remote Sensing in the Ocean; Lateral Electromagnetic Pulses Generated by Horizontal and Vertical Dipoles on the Boundary Between Two Dielectrics; Theoretical Study of Isolated and Coupled Strip Antennas; Theoretical Study of Electromagnetic Pulses with a Slow Rate of Decay; Experimental Study of Electromagnetic Pulses with a Slow Rate of Decay; Properties of Closed Loops of Pseudodipoles; Asymptotic Solution for the Charge and Current Near the Open End of a Linear Tubular Antenna; Closed Loops of Parallel Coplanar Dipoles - Electrically Short Elements; Harmonic Generation in High-Temperature Superconductors and Resonant Closed Loops of Dipoles.

Electroluminescence Caused by the Transport of Interacting Electrons through Parallel Quantum Dots in a Photon Cavity

NASA Astrophysics Data System (ADS)

Gudmundsson, Vidar; Abdulla, Nzar Rauf; Sitek, Anna; Goan, Hsi-Sheng; Tang, Chi-Shung; Manolescu, Andrei

2018-02-01

We show that a Rabi-splitting of the states of strongly interacting electrons in parallel quantum dots embedded in a short quantum wire placed in a photon cavity can be produced by either the para- or the dia-magnetic electron-photon interactions when the geometry of the system is properly accounted for and the photon field is tuned close to a resonance with the electron system. We use these two resonances to explore the electroluminescence caused by the transport of electrons through the one- and two-electron ground states of the system and their corresponding conventional and vacuum electroluminescense as the central system is opened up by coupling it to external leads acting as electron reservoirs. Our analysis indicates that high-order electron-photon processes are necessary to adequately construct the cavity-photon dressed electron states needed to describe both types of electroluminescence.

Cyclic Ductile-Brittle Deformation during Temperature Decrease in Quartz-Rich Mylonites: Insights from the Calamita Schists (Elba Island, Italy)

NASA Astrophysics Data System (ADS)

Papeschi, S.; Menegon, L. M.; Musumeci, G.

2017-12-01

The Calamita Schists are a metamorphic complex that experienced transient (< 1 Ma) upper Miocene HT/LP metamorphism related to the emplacement of the Porto Azzurro pluton at P<0.2 GPa. HT/LP metamorphism was coeval with regional scale contractional tectonics leading to the development of meter to decameter ductile east-verging high-strain domains marked by mylonitic fabric overprinted by non-Andersonian brittle faults. In order to investigate the switch in deformation mechanism during temperature decrease at constant pressure (P<0.2 GPa), a sample of mylonitic quartzite with S-C' fabric was examined by Electron Backscatter Diffraction (EBSD), optical microscopy and Scanning Electron Microscope (SEM). Mylonitic fabric is marked by synkinematic biotite + cordierite + andalusite + K-feldspar assemblage, which is progressively replaced by retrograde white mica + chlorite. Quartz microfabric is defined by coarse-grained (100-900 µm) quartz porphyroclasts wrapped by ribbons of dynamically recrystallized finer grains ( 50 µm) showing a strong CPO. This fabric is cross cut by conjugate and synthetic C'-shear bands localized in porphyroclasts and marked by recrystallized fine grains (5-50 µm). EBSD data indicate that prism was the dominant slip system during crystal plastic deformation and dynamic recrystallization in the polycrystalline ribbons. Subsequently, brittle deformation localized along intracrystalline bands (both in conjugate sets and parallel to C' shear bands) within quartz porphyroclasts. The bands evolved in localized cataclastic micro-shear zones and in shear fractures, which localized fluid infiltration and healing by solution precipitation. The quartz new grains filling the bands are preferentially oriented with their c-axis parallel to the shear band boundary. This work highlights that deformation in the Calamita Schists switched over time from high-temperature dynamic recrystallization, accommodated by prism slip to low grade brittle-ductile processes. At the brittle-ductile transition strain partitioning was controlled by grain size and fluid penetration and was characterized by cyclical ductile-brittle mechanisms. In particular brittle failure localized in coarse-grains acted as the precursor for ductile C' shear bands.

Evidence for Field-parallel Electron Acceleration in Solar Flares

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haerendel, G.

It is proposed that the coincidence of higher brightness and upward electric current observed by Janvier et al. during a flare indicates electron acceleration by field-parallel potential drops sustained by extremely strong field-aligned currents of the order of 10{sup 4} A m{sup −2}. A consequence of this is the concentration of the currents in sheets with widths of the order of 1 m. The high current density suggests that the field-parallel potential drops are maintained by current-driven anomalous resistivity. The origin of these currents remains a strong challenge for theorists.

Kinematics and dynamics analysis of a quadruped walking robot with parallel leg mechanism

NASA Astrophysics Data System (ADS)

Wang, Hongbo; Sang, Lingfeng; Hu, Xing; Zhang, Dianfan; Yu, Hongnian

2013-09-01

It is desired to require a walking robot for the elderly and the disabled to have large capacity, high stiffness, stability, etc. However, the existing walking robots cannot achieve these requirements because of the weight-payload ratio and simple function. Therefore, Improvement of enhancing capacity and functions of the walking robot is an important research issue. According to walking requirements and combining modularization and reconfigurable ideas, a quadruped/biped reconfigurable walking robot with parallel leg mechanism is proposed. The proposed robot can be used for both a biped and a quadruped walking robot. The kinematics and performance analysis of a 3-UPU parallel mechanism which is the basic leg mechanism of a quadruped walking robot are conducted and the structural parameters are optimized. The results show that performance of the walking robot is optimal when the circumradius R, r of the upper and lower platform of leg mechanism are 161.7 mm, 57.7 mm, respectively. Based on the optimal results, the kinematics and dynamics of the quadruped walking robot in the static walking mode are derived with the application of parallel mechanism and influence coefficient theory, and the optimal coordination distribution of the dynamic load for the quadruped walking robot with over-determinate inputs is analyzed, which solves dynamic load coupling caused by the branches’ constraint of the robot in the walk process. Besides laying a theoretical foundation for development of the prototype, the kinematics and dynamics studies on the quadruped walking robot also boost the theoretical research of the quadruped walking and the practical applications of parallel mechanism.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

NASA Astrophysics Data System (ADS)

Simunovic, S.; Zacharia, T.; Baltas, N.; Spalding, D. B.

1995-03-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. The Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simunovic, S.; Zacharia, T.; Baltas, N.

1995-04-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. Themore » Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.« less

Integrated Joule switches for the control of current dynamics in parallel superconducting strips

NASA Astrophysics Data System (ADS)

Casaburi, A.; Heath, R. M.; Cristiano, R.; Ejrnaes, M.; Zen, N.; Ohkubo, M.; Hadfield, R. H.

2018-06-01

Understanding and harnessing the physics of the dynamic current distribution in parallel superconducting strips holds the key to creating next generation sensors for single molecule and single photon detection. Non-uniformity in the current distribution in parallel superconducting strips leads to low detection efficiency and unstable operation, preventing the scale up to large area sensors. Recent studies indicate that non-uniform current distributions occurring in parallel strips can be understood and modeled in the framework of the generalized London model. Here we build on this important physical insight, investigating an innovative design with integrated superconducting-to-resistive Joule switches to break the superconducting loops between the strips and thus control the current dynamics. Employing precision low temperature nano-optical techniques, we map the uniformity of the current distribution before- and after the resistive strip switching event, confirming the effectiveness of our design. These results provide important insights for the development of next generation large area superconducting strip-based sensors.

Suppressing correlations in massively parallel simulations of lattice models

NASA Astrophysics Data System (ADS)

Kelling, Jeffrey; Ódor, Géza; Gemming, Sibylle

2017-11-01

For lattice Monte Carlo simulations parallelization is crucial to make studies of large systems and long simulation time feasible, while sequential simulations remain the gold-standard for correlation-free dynamics. Here, various domain decomposition schemes are compared, concluding with one which delivers virtually correlation-free simulations on GPUs. Extensive simulations of the octahedron model for 2 + 1 dimensional Kardar-Parisi-Zhang surface growth, which is very sensitive to correlation in the site-selection dynamics, were performed to show self-consistency of the parallel runs and agreement with the sequential algorithm. We present a GPU implementation providing a speedup of about 30 × over a parallel CPU implementation on a single socket and at least 180 × with respect to the sequential reference.

Dynamic modeling of parallel robots for computed-torque control implementation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Codourey, A.

1998-12-01

In recent years, increased interest in parallel robots has been observed. Their control with modern theory, such as the computed-torque method, has, however, been restrained, essentially due to the difficulty in establishing a simple dynamic model that can be calculated in real time. In this paper, a simple method based on the virtual work principle is proposed for modeling parallel robots. The mass matrix of the robot, needed for decoupling control strategies, does not explicitly appear in the formulation; however, it can be computed separately, based on kinetic energy considerations. The method is applied to the DELTA parallel robot, leadingmore » to a very efficient model that has been implemented in a real-time computed-torque control algorithm.« less

Dynamic load balancing of applications

DOEpatents

Wheat, Stephen R.

1997-01-01

An application-level method for dynamically maintaining global load balance on a parallel computer, particularly on massively parallel MIMD computers. Global load balancing is achieved by overlapping neighborhoods of processors, where each neighborhood performs local load balancing. The method supports a large class of finite element and finite difference based applications and provides an automatic element management system to which applications are easily integrated.

Dynamic Load-Balancing for Distributed Heterogeneous Computing of Parallel CFD Problems

NASA Technical Reports Server (NTRS)

Ecer, A.; Chien, Y. P.; Boenisch, T.; Akay, H. U.

2000-01-01

The developed methodology is aimed at improving the efficiency of executing block-structured algorithms on parallel, distributed, heterogeneous computers. The basic approach of these algorithms is to divide the flow domain into many sub- domains called blocks, and solve the governing equations over these blocks. Dynamic load balancing problem is defined as the efficient distribution of the blocks among the available processors over a period of several hours of computations. In environments with computers of different architecture, operating systems, CPU speed, memory size, load, and network speed, balancing the loads and managing the communication between processors becomes crucial. Load balancing software tools for mutually dependent parallel processes have been created to efficiently utilize an advanced computation environment and algorithms. These tools are dynamic in nature because of the chances in the computer environment during execution time. More recently, these tools were extended to a second operating system: NT. In this paper, the problems associated with this application will be discussed. Also, the developed algorithms were combined with the load sharing capability of LSF to efficiently utilize workstation clusters for parallel computing. Finally, results will be presented on running a NASA based code ADPAC to demonstrate the developed tools for dynamic load balancing.

Study on acceleration processes of the radiation belt electrons through interaction with sub-packet chorus waves in parallel propagation

NASA Astrophysics Data System (ADS)

Hiraga, R.; Omura, Y.

2017-12-01

By recent observations, chorus waves include fine structures such as amplitude fluctuations (i.e. sub-packet structure), and it has not been verified in detail yet how energetic electrons are efficiently accelerated under the wave features. In this study, we firstly focus on the acceleration process of a single electron: how it experiences the efficient energy increase by interaction with sub-packet chorus waves in parallel propagation along the Earth's magnetic field. In order to reproduce the chorus waves as seen by the latest observations by Van Allen Probes (Foster et al. 2017), the wave model amplitude in our simulation is structured such that when the wave amplitude nonlinearly grows to reach the optimum amplitude, it starts decreasing until crossing the threshold. Once it crosses the threshold, the wave dissipates and a new wave rises to repeat the nonlinear growth and damping in the same manner. The multiple occurrence of this growth-damping cycle forms a saw tooth-like amplitude variation called sub-packet. This amplitude variation also affects the wave frequency behavior which is derived by the chorus wave equations as a function of the wave amplitude (Omura et al. 2009). It is also reasonable to assume that when a wave packet diminishes and the next wave rises, it has a random phase independent of the previous wave. This randomness (discontinuity) in phase variation is included in the simulation. Through interaction with such waves, dynamics of energetic electrons were tracked. As a result, some electrons underwent an efficient acceleration process defined as successive entrapping, in which an electron successfully continues to surf the trapping potential generated by consecutive wave packets. When successive entrapping occurs, an electron trapped and de-trapped (escape the trapping potential) by a single wave packet falls into another trapping potential generated by the next wave sub-packet and continuously accelerated. The occurrence of successive entrapping is influenced by some factors such as the magnitude of wave amplitude or inhomogeneity of the Earth's dipole magnetic field. In addition, an energy range of electrons is also a major factor. In this way, it has been examined in detail how and under which conditions electrons are efficiently accelerated in the formation process of the radiation belts.

Fast I/O for Massively Parallel Applications

NASA Technical Reports Server (NTRS)

OKeefe, Matthew T.

1996-01-01

The two primary goals for this report were the design, contruction and modeling of parallel disk arrays for scientific visualization and animation, and a study of the IO requirements of highly parallel applications. In addition, further work in parallel display systems required to project and animate the very high-resolution frames resulting from our supercomputing simulations in ocean circulation and compressible gas dynamics.

Computing Rydberg Electron Transport Rates Using Periodic Orbits

NASA Astrophysics Data System (ADS)

Sattari, Sulimon; Mitchel, Kevin

2017-04-01

Electron transport rates in chaotic atomic systems are computable from classical periodic orbits. This technique allows for replacing a Monte Carlo simulation launching millions of orbits with a sum over tens or hundreds of properly chosen periodic orbits using a formula called the spectral determiant. A firm grasp of the structure of the periodic orbits is required to obtain accurate transport rates. We apply a technique called homotopic lobe dynamics (HLD) to understand the structure of periodic orbits to compute the ionization rate in a classically chaotic atomic system, namely the hydrogen atom in strong parallel electric and magnetic fields. HLD uses information encoded in the intersections of stable and unstable manifolds of a few orbits to compute relevant periodic orbits in the system. All unstable periodic orbits are computed up to a given period, and the ionization rate computed from periodic orbits converges exponentially to the true value as a function of the period used. Using periodic orbit continuation, the ionization rate is computed over a range of electron energy and magnetic field values. The future goal of this work is to semiclassically compute quantum resonances using periodic orbits.

Measurement and dynamics of the spatial distribution of an electron localized at a metal-dielectric interface

NASA Astrophysics Data System (ADS)

Bezel, Ilya; Gaffney, Kelly J.; Garrett-Roe, Sean; Liu, Simon H.; Miller, André D.; Szymanski, Paul; Harris, Charles B.

2004-01-01

The ability of time- and angle-resolved two-photon photoemission to estimate the size distribution of electron localization in the plane of a metal-adsorbate interface is discussed. It is shown that the width of angular distribution of the photoelectric current is inversely proportional to the electron localization size within the most common approximations in the description of image potential states. The localization of the n=1 image potential state for two monolayers of butyronitrile on Ag(111) is used as an example. For the delocalized n=1 state, the shape of the signal amplitude as a function of momentum parallel to the surface changes rapidly with time, indicating efficient intraband relaxation on a 100 fs time scale. For the localized state, little change was observed. The latter is related to the constant size distribution of electron localization, which is estimated to be a Gaussian with a 15±4 Å full width at half maximum in the plane of the interface. A simple model was used to study the effect of a weak localization potential on the overall width of the angular distribution of the photoemitted electrons, which exhibited little sensitivity to the details of the potential. This substantiates the validity of the localization size estimate.

Parallel Tetrahedral Mesh Adaptation with Dynamic Load Balancing

NASA Technical Reports Server (NTRS)

Oliker, Leonid; Biswas, Rupak; Gabow, Harold N.

1999-01-01

The ability to dynamically adapt an unstructured grid is a powerful tool for efficiently solving computational problems with evolving physical features. In this paper, we report on our experience parallelizing an edge-based adaptation scheme, called 3D_TAG. using message passing. Results show excellent speedup when a realistic helicopter rotor mesh is randomly refined. However. performance deteriorates when the mesh is refined using a solution-based error indicator since mesh adaptation for practical problems occurs in a localized region., creating a severe load imbalance. To address this problem, we have developed PLUM, a global dynamic load balancing framework for adaptive numerical computations. Even though PLUM primarily balances processor workloads for the solution phase, it reduces the load imbalance problem within mesh adaptation by repartitioning the mesh after targeting edges for refinement but before the actual subdivision. This dramatically improves the performance of parallel 3D_TAG since refinement occurs in a more load balanced fashion. We also present optimal and heuristic algorithms that, when applied to the default mapping of a parallel repartitioner, significantly reduce the data redistribution overhead. Finally, portability is examined by comparing performance on three state-of-the-art parallel machines.

Parallel processing of real-time dynamic systems simulation on OSCAR (Optimally SCheduled Advanced multiprocessoR)

NASA Technical Reports Server (NTRS)

Kasahara, Hironori; Honda, Hiroki; Narita, Seinosuke

1989-01-01

Parallel processing of real-time dynamic systems simulation on a multiprocessor system named OSCAR is presented. In the simulation of dynamic systems, generally, the same calculation are repeated every time step. However, we cannot apply to Do-all or the Do-across techniques for parallel processing of the simulation since there exist data dependencies from the end of an iteration to the beginning of the next iteration and furthermore data-input and data-output are required every sampling time period. Therefore, parallelism inside the calculation required for a single time step, or a large basic block which consists of arithmetic assignment statements, must be used. In the proposed method, near fine grain tasks, each of which consists of one or more floating point operations, are generated to extract the parallelism from the calculation and assigned to processors by using optimal static scheduling at compile time in order to reduce large run time overhead caused by the use of near fine grain tasks. The practicality of the scheme is demonstrated on OSCAR (Optimally SCheduled Advanced multiprocessoR) which has been developed to extract advantageous features of static scheduling algorithms to the maximum extent.

Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments.

PubMed

Jaramillo-Botero, Andres; Su, Julius; Qi, An; Goddard, William A

2011-02-01

We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce the parallel implementation of eFF (pEFF) that makes it practical to perform simulations of the nonadiabatic dynamics of materials in extreme environments involving millions of nuclei and electrons, over multi-picoseconds time scales, and demonstrate its application to: (i) accurately determine density and predict percent ionization of hydrogen at high pressure (∼61 GPa) and temperatures up to 15,300 K and (ii) determine, the single shock Hugoniot for lithium metal directly from the shock wave kinematics, i.e., mass velocities (U(p) ) and shock wave velocities (U(s) ), and shock density data. For (i), the density and ionization fractions of hydrogen atoms were calculated using the isobaric-isothermal ensemble at an isotropic pressure of 61.4 GPa and for temperatures between 300 K and 15,300 K. The results at 15,300 K describe a molecular fluid with density ρ = 0.36 g/cm(3) , in close agreement with existing experiments and theory, and ∼0.5% ionization. This result provides no indication of the existence of a critical plasma phase-transition point at this particular temperature and pressure, as previously predicted by others. For (ii), the relationship between U(p) and U(s) was characterized to be linear and plastic in the range 1-20 km/s, and the single shock Hugoniot was determined in close agreement with published results for experimentally reported U(p) s. In addition to this, we provide a description of the materials' behavior for large U(p) s in terms of the appearance of a weak metallic plasma phase by U(p) = 10 km/s, with ≃ 8% ionization, gradually transitioning to a denser plasma with an estimated ≃ 35% ionization by U(p) = 15 km/s. Last but not least, we confirm the computational efficiency and scalability of pEFF by comparing its single processor performance against the fastest existing serial code, which results in a linear speedup ∼10× faster for every 16,000 particles in favor of pEFF, and by evaluating its parallel performance in terms of its strong and weak scaling capabilities. Our results, on Los Alamos's Lobo supercomputer (a 38TFLOPSs Linux HPC with Quad-core AMD Opteron nodes interconnected with an Infiniband), show strong scaling with near ideal speedups for loads >62 particles per processor. Weak scaling is shown to be close to linear under the same per-processor load range. As an absolute reference, an NVT run with 2 million particle lithium bulk system (0.5 M nuclei and 1.5 M electrons) on Lobo takes ∼0.44 s/timestep on 1024 processors (∼1 day/ps using an integration timestep of 0.005 fs). Copyright © 2010 Wiley Periodicals, Inc.

Optical and Terahertz Measurements of Spintronic Materials

NASA Astrophysics Data System (ADS)

Bas, Derek A.

Terahertz time-domain spectroscopy (THz-TDS) is a versatile method to determine lattice, electronic charge and spin dynamics. This dissertation employs THz-TDS to study the spin and charge dynamics in topological insulator and antiferromagnetic systems. Observing time-domain effects on the scale of picoseconds gives unprecedented control over optoelectronic properties. Methods and challenges of THz generation, detection, and transmission are outlined. The wealth of light-matter interactions present in all nonlinear optical experiments are discussed, including primarily optical rectification, shift currents, and injection currents. Each of these gives valuable insight into the carrier dynamics of a material type. Conventional electronics can be improved in their speed and efficiency by taking advantage of an additional degree of freedom- electron spin. Therefore, we consider material types which exhibit great potential to replace common electronic materials while simultaneously employing electron spin for information storage or transport. Antiferromagnets show a type of spin-order that has the ability to store bits without unwanted interactions between neighboring particles. In antiferromagnetic MnF2 which has a Neel temperature of TN = 67 K, THz-TDS is performed on one-magnon and two-magnon resonances in the 0.1-2.3 THz range while varying the temperature from 6 to 295 K. The behavior of the one-magnon resonance is modeled by modified molecular field theory with an additional coupling term j set as a free parameter to fit the data. The resulting best fit value j = 1.1 provides the first experimental evidence indicating that neighboring spins in MnF 2 are only weakly coupled, closely approximating mean-field theory. Time-of-flight analysis was performed on the transmitted THz pulses to measure the temperature-dependent THz refractive index, which was modeled by phonon energy in the T > TN regime and magnetic energy in the T < TN regime. In the range T < 10 K, measured data deviates from this theory, and can be modeled by internal energy from hyperfine interactions, providing the first direct observation of hyperfine interactions in THz spectroscopy. Topological insulators exhibit the ability to transport spin-polarized currents along their surfaces with high mobilities. Phase-related pulses at photon energies 0.8 and 1.6 eV are used to simultaneously inject shift and injection currents into thin-films of the prototypical topological insulator Bi2Se3, and the foundation is laid out for an extensive study of the novel carrier properties in topological surface states. A method of symmetry analysis based on the crystal lattice is developed for isolation and individual study of the surfaceonly shift currents, which are threefold symmetric with equal components parallel and perpendicular to the pump polarization, and bulk/surface injection currents, which are isotropic parallel to the pump polarization and vanishing perpendicular to it. Pump energies can be tuned through the Dirac point, a capability which holds promise for the search of smoking gun evidence for the novel topological insulator surface state behavior that has been theorized.

Xyce parallel electronic simulator : users' guide.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.

2011-05-01

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: (1) Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers; (2) Improved performance for all numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-artmore » algorithms and novel techniques. (3) Device models which are specifically tailored to meet Sandia's needs, including some radiation-aware devices (for Sandia users only); and (4) Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing parallel implementation - which allows it to run efficiently on the widest possible number of computing platforms. These include serial, shared-memory and distributed-memory parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The development of Xyce provides a platform for computational research and development aimed specifically at the needs of the Laboratory. With Xyce, Sandia has an 'in-house' capability with which both new electrical (e.g., device model development) and algorithmic (e.g., faster time-integration methods, parallel solver algorithms) research and development can be performed. As a result, Xyce is a unique electrical simulation capability, designed to meet the unique needs of the laboratory.« less

Complex Behavior of Aqueous α-Cyclodextrin Solutions. Interfacial Morphologies Resulting from Bulk Aggregation.

PubMed

Hernandez-Pascacio, Jorge; Piñeiro, Ángel; Ruso, Juan M; Hassan, Natalia; Campbell, Richard A; Campos-Terán, José; Costas, Miguel

2016-07-05

The spontaneous aggregation of α-cyclodextrin (α-CD) molecules in the bulk aqueous solution and the interactions of the resulting aggregates at the liquid/air interface have been studied at 283 K using a battery of techniques: transmission electron microscopy, dynamic light scattering, dynamic surface tensiometry, Brewster angle microscopy, neutron reflectometry, and ellipsometry. We show that α-CD molecules spontaneously form aggregates in the bulk that grow in size with time. These aggregates adsorb to the liquid/air interface with their size in the bulk determining the adsorption rate. The material that reaches the interface coalesces laterally to form two-dimensional domains on the micrometer scale with a layer thickness on the nanometer scale. These processes are affected by the ages of both the bulk and the interface. The interfacial layer formed is not in fast dynamic equilibrium with the subphase as the resulting morphology is locked in a kinetically trapped state. These results reveal a surprising complexity of the parallel physical processes taking place in the bulk and at the interface of what might have seemed initially like a simple system.

A numerical study of neutral-plasma interaction in magnetically confined plasmas

NASA Astrophysics Data System (ADS)

Taheri, S.; Shumlak, U.; King, J. R.

2017-10-01

Interactions between plasma and neutral species can have a large effect on the dynamic behavior of magnetically confined plasma devices, such as the edge region of tokamaks and the plasma formation of Z-pinches. The presence of neutrals can affect the stability of the pinch and change the dynamics of the pinch collapse, and they can lead to deposition of high energy particles on the first wall. However, plasma-neutral interactions can also have beneficial effects such as quenching the disruptions in tokamaks. In this research a reacting plasma-neutral model, which combines a magnetohydrodynamic (MHD) plasma model with a gas dynamic neutral fluid model, is used to study the interaction between plasma and neutral gas. Incorporating this model into NIMROD allows the study of electron-impact ionization, radiative recombination, and resonant charge-exchange in plasma-neutral systems. An accelerated plasma moving through a neutral gas background is modeled in both a parallel plate and a coaxial electrode configuration to explore the effect of neutral gas in pinch-like devices. This work is supported by a Grant from US DOE.

Oscillations and chaos in neural networks: an exactly solvable model.

PubMed Central

Wang, L P; Pichler, E E; Ross, J

1990-01-01

We consider a randomly diluted higher-order network with noise, consisting of McCulloch-Pitts neurons that interact by Hebbian-type connections. For this model, exact dynamical equations are derived and solved for both parallel and random sequential updating algorithms. For parallel dynamics, we find a rich spectrum of different behaviors including static retrieving and oscillatory and chaotic phenomena in different parts of the parameter space. The bifurcation parameters include first- and second-order neuronal interaction coefficients and a rescaled noise level, which represents the combined effects of the random synaptic dilution, interference between stored patterns, and additional background noise. We show that a marked difference in terms of the occurrence of oscillations or chaos exists between neural networks with parallel and random sequential dynamics. Images PMID:2251287

Evaluation of the power consumption of a high-speed parallel robot

NASA Astrophysics Data System (ADS)

Han, Gang; Xie, Fugui; Liu, Xin-Jun

2018-06-01

An inverse dynamic model of a high-speed parallel robot is established based on the virtual work principle. With this dynamic model, a new evaluation method is proposed to measure the power consumption of the robot during pick-and-place tasks. The power vector is extended in this method and used to represent the collinear velocity and acceleration of the moving platform. Afterward, several dynamic performance indices, which are homogenous and possess obvious physical meanings, are proposed. These indices can evaluate the power input and output transmissibility of the robot in a workspace. The distributions of the power input and output transmissibility of the high-speed parallel robot are derived with these indices and clearly illustrated in atlases. Furtherly, a low-power-consumption workspace is selected for the robot.

A CFD Heterogeneous Parallel Solver Based on Collaborating CPU and GPU

NASA Astrophysics Data System (ADS)

Lai, Jianqi; Tian, Zhengyu; Li, Hua; Pan, Sha

2018-03-01

Since Graphic Processing Unit (GPU) has a strong ability of floating-point computation and memory bandwidth for data parallelism, it has been widely used in the areas of common computing such as molecular dynamics (MD), computational fluid dynamics (CFD) and so on. The emergence of compute unified device architecture (CUDA), which reduces the complexity of compiling program, brings the great opportunities to CFD. There are three different modes for parallel solution of NS equations: parallel solver based on CPU, parallel solver based on GPU and heterogeneous parallel solver based on collaborating CPU and GPU. As we can see, GPUs are relatively rich in compute capacity but poor in memory capacity and the CPUs do the opposite. We need to make full use of the GPUs and CPUs, so a CFD heterogeneous parallel solver based on collaborating CPU and GPU has been established. Three cases are presented to analyse the solver’s computational accuracy and heterogeneous parallel efficiency. The numerical results agree well with experiment results, which demonstrate that the heterogeneous parallel solver has high computational precision. The speedup on a single GPU is more than 40 for laminar flow, it decreases for turbulent flow, but it still can reach more than 20. What’s more, the speedup increases as the grid size becomes larger.

Electron Currents and Heating in the Ion Diffusion Region of Asymmetric Reconnection

NASA Technical Reports Server (NTRS)

Graham, D. B.; Khotyaintsev, Yu. V.; Norgren, C.; Vaivads, A.; Andre, M.; Lindqvist, P. A.; Marklund, G. T.; Ergun, R. E.; Paterson, W. R.; Gershman, D. J.;

Spike train generation and current-to-frequency conversion in silicon diodes

NASA Technical Reports Server (NTRS)

Coon, D. D.; Perera, A. G. U.

1989-01-01

A device physics model is developed to analyze spontaneous neuron-like spike train generation in current driven silicon p(+)-n-n(+) devices in cryogenic environments. The model is shown to explain the very high dynamic range (0 to the 7th) current-to-frequency conversion and experimental features of the spike train frequency as a function of input current. The devices are interesting components for implementation of parallel asynchronous processing adjacent to cryogenically cooled focal planes because of their extremely low current and power requirements, their electronic simplicity, and their pulse coding capability, and could be used to form the hardware basis for neural networks which employ biologically plausible means of information coding.

SHEET PLASMA DEVICE

DOEpatents

Henderson, O.A.

1962-07-17

An ion-electron plasma heating apparatus of the pinch tube class was developed wherein a plasma is formed by an intense arc discharge through a gas and is radially constricted by the magnetic field of the discharge. To avoid kink and interchange instabilities which can disrupt a conventional arc shortiy after it is formed, the apparatus is a pinch tube with a flat configuration for forming a sheet of plasma between two conductive plates disposed parallel and adjacent to the plasma sheet. Kink instabilities are suppressed by image currents induced in the conductive plates while the interchange instabilities are neutrally stable because of the flat plasma configuration wherein such instabilities may occur but do not dynamically increase in amplitude. (AEC)

Whistlers, Helicons, Lower Hybrid Waves: the Physics of RF Wave Absorption Without Cyclotron Resonances

NASA Astrophysics Data System (ADS)

Pinsker, R. I.

2014-10-01

In hot magnetized plasmas, two types of linear collisionless absorption processes are used to heat and drive noninductive current: absorption at ion or electron cyclotron resonances and their harmonics, and absorption by Landau damping and the transit-time-magnetic-pumping (TTMP) interactions. This tutorial discusses the latter process, i.e., parallel interactions between rf waves and electrons in which cyclotron resonance is not involved. Electron damping by the parallel interactions can be important in the ICRF, particularly in the higher harmonic region where competing ion cyclotron damping is weak, as well as in the Lower Hybrid Range of Frequencies (LHRF), which is in the neighborhood of the geometric mean of the ion and electron cyclotron frequencies. On the other hand, absorption by parallel processes is not significant in conventional ECRF schemes. Parallel interactions are especially important for the realization of high current drive efficiency with rf waves, and an application of particular recent interest is current drive with the whistler or helicon wave at high to very high (i.e., the LHRF) ion cyclotron harmonics. The scaling of absorption by parallel interactions with wave frequency is examined and the advantages and disadvantages of fast (helicons/whistlers) and slow (lower hybrid) waves in the LHRF in the context of reactor-grade tokamak plasmas are compared. In this frequency range, both wave modes can propagate in a significant fraction of the discharge volume; the ways in which the two waves can interact with each other are considered. The use of parallel interactions to heat and drive current in practice will be illustrated with examples from past experiments; also looking forward, this tutorial will provide an overview of potential applications in tokamak reactors. Supported by the US Department of Energy under DE-FC02-04ER54698.

Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report Phase I

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmalz, Mark S

2011-07-24

Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G}more » for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient parallel computation of particle and fluid dynamics simulations. These problems occur throughout DOE, military and commercial sectors: the potential payoff is high. We plan to license or sell the solution to contractors for military and domestic applications such as disaster simulation (aerodynamic and hydrodynamic), Government agencies (hydrological and environmental simulations), and medical applications (e.g., in tomographic image reconstruction). Keywords - High-performance Computing, Graphic Processing Unit, Fluid/Particle Simulation. Summary for Members of Congress - Department of Energy has many simulation codes that must compute faster, to be effective. The Phase I research parallelized particle/fluid simulations for rocket combustion, for high-performance computing systems.« less

Dynamic load balancing of applications

DOEpatents

Wheat, S.R.

1997-05-13

An application-level method for dynamically maintaining global load balance on a parallel computer, particularly on massively parallel MIMD computers is disclosed. Global load balancing is achieved by overlapping neighborhoods of processors, where each neighborhood performs local load balancing. The method supports a large class of finite element and finite difference based applications and provides an automatic element management system to which applications are easily integrated. 13 figs.

Computational methods and software systems for dynamics and control of large space structures

NASA Technical Reports Server (NTRS)

Park, K. C.; Felippa, C. A.; Farhat, C.; Pramono, E.

1990-01-01

Two key areas of crucial importance to the computer-based simulation of large space structures are discussed. The first area involves multibody dynamics (MBD) of flexible space structures, with applications directed to deployment, construction, and maneuvering. The second area deals with advanced software systems, with emphasis on parallel processing. The latest research thrust in the second area involves massively parallel computers.

Employing Nested OpenMP for the Parallelization of Multi-Zone Computational Fluid Dynamics Applications

NASA Technical Reports Server (NTRS)

Ayguade, Eduard; Gonzalez, Marc; Martorell, Xavier; Jost, Gabriele

2004-01-01

In this paper we describe the parallelization of the multi-zone code versions of the NAS Parallel Benchmarks employing multi-level OpenMP parallelism. For our study we use the NanosCompiler, which supports nesting of OpenMP directives and provides clauses to control the grouping of threads, load balancing, and synchronization. We report the benchmark results, compare the timings with those of different hybrid parallelization paradigms and discuss OpenMP implementation issues which effect the performance of multi-level parallel applications.

Substructured multibody molecular dynamics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James

2006-11-01

We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

Alfven Waves Underlying Ionospheric Destabilization: Ground-Based Observations

NASA Astrophysics Data System (ADS)

Hirsch, Michael

During geomagnetic storms, terawatts of power in the million mile-per-hour solar wind pierce the Earth's magnetosphere. Geomagnetic storms and substorms create transverse magnetic waves known as Alfven waves. In the auroral acceleration region, Alfven waves accelerate electrons up to one-tenth the speed of light via wave-particle interactions. These inertial Alfven wave (IAW) accelerated electrons are imbued with sub-100 meter structure perpendicular to geomagnetic field B. The IAW electric field parallel to B accelerates electrons up to about 10 keV along B. The IAW dispersion relation quantifies the precipitating electron striation observed with high-speed cameras as spatiotemporally dynamic fine structured aurora. A network of tightly synchronized tomographic auroral observatories using model based iterative reconstruction (MBIR) techniques were developed in this dissertation. The TRANSCAR electron penetration model creates a basis set of monoenergetic electron beam eigenprofiles of auroral volume emission rate for the given location and ionospheric conditions. Each eigenprofile consists of nearly 200 broadband line spectra modulated by atmospheric attenuation, bandstop filter and imager quantum efficiency. The L-BFGS-B minimization routine combined with sub-pixel registered electron multiplying CCD video stream at order 10 ms cadence yields estimates of electron differential number flux at the top of the ionosphere. Our automatic data curation algorithm reduces one terabyte/camera/day into accurate MBIR-processed estimates of IAW-driven electron precipitation microstructure. This computer vision structured auroral discrimination algorithm was developed using a multiscale dual-camera system observing a 175 km and 14 km swath of sky simultaneously. This collective behavior algorithm exploits the "swarm" behavior of aurora, detectable even as video SNR approaches zero. A modified version of the algorithm is applied to topside ionospheric radar at Mars and broadcast FM passive radar. The fusion of data from coherent radar backscatter and optical data at order 10 ms cadence confirms and further quantifies the relation of strong Langmuir turbulence and streaming plasma upflows in the ionosphere with the finest spatiotemporal auroral dynamics associated with IAW acceleration. The software programs developed in this dissertation solve the century-old problem of automatically discriminating finely structured aurora from other forms and pushes the observational wave-particle science frontiers forward.

Computational fluid dynamics study of the end-side and sequential coronary artery bypass anastomoses in a native coronary occlusion model.

PubMed

Matsuura, Kaoru; Jin, Wei Wei; Liu, Hao; Matsumiya, Goro

2018-04-01

The objective of this study was to evaluate the haemodynamic patterns in each anastomosis fashion using a computational fluid dynamic study in a native coronary occlusion model. Fluid dynamic computations were carried out with ANSYS CFX (ANSYS Inc., Canonsburg, PA, USA) software. The incision lengths for parallel and diamond anastomoses were fixed at 2 mm. Native vessels were set to be totally occluded. The diameter of both the native and graft vessels was set to be 2 mm. The inlet boundary condition was set by a sample of the transient time flow measurement which was measured intraoperatively. The diamond anastomosis was observed to reduce flow to the native outlet and increase flow to the bypass outlet; the opposite was observed in the parallel anastomosis. Total energy efficiency was higher in the diamond anastomosis than the parallel anastomosis. Wall shear stress was higher in the diamond anastomosis than in the parallel anastomosis; it was the highest at the top of the outlet. A high oscillatory shear index was observed at the bypass inlet in the parallel anastomosis and at the native inlet in the diamond anastomosis. The diamond sequential anastomosis would be an effective option for multiple sequential bypasses because of the better flow to the bypass outlet than with the parallel anastomosis. However, flow competition should be kept in mind while using the diamond anastomosis for moderately stenotic vessels because of worsened flow to the native outlet. Care should be taken to ensure that the fluid dynamics patterns are optimal and prevent future native and bypass vessel disease progression.

Xyce Parallel Electronic Simulator : reference guide, version 2.0.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoekstra, Robert John; Waters, Lon J.; Rankin, Eric Lamont

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

Military Curricula for Vocational & Technical Education. Basic Electricity and Electronics Individualized Learning System. CANTRAC A-100-0010. Module Six: Parallel Circuits. Study Booklet.

ERIC Educational Resources Information Center

Chief of Naval Education and Training Support, Pensacola, FL.

This individualized learning module on parallel circuits is one in a series of modules for a course in basic electricity and electronics. The course is one of a number of military-developed curriculum packages selected for adaptation to vocational instructional and curriculum development in a civilian setting. Four lessons are included in the…

Efficient, massively parallel eigenvalue computation

NASA Technical Reports Server (NTRS)

Huo, Yan; Schreiber, Robert

1993-01-01

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.

Xyce™ Parallel Electronic Simulator Reference Guide Version 6.8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R.; Aadithya, Karthik Venkatraman; Mei, Ting

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce . This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.

Xyce parallel electronic simulator users guide, version 6.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R; Mei, Ting; Russo, Thomas V.

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas; Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers; A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to developmore » new types of analysis without requiring the implementation of analysis-specific device models; Device models that are specifically tailored to meet Sandia's needs, including some radiationaware devices (for Sandia users only); and Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase-a message passing parallel implementation-which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows.« less

Xyce parallel electronic simulator users' guide, Version 6.0.1.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R; Mei, Ting; Russo, Thomas V.

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to developmore » new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandias needs, including some radiationaware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase a message passing parallel implementation which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows.« less

Xyce parallel electronic simulator users guide, version 6.0.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R; Mei, Ting; Russo, Thomas V.

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to developmore » new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandias needs, including some radiationaware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase a message passing parallel implementation which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows.« less

Vectorization and parallelization of the finite strip method for dynamic Mindlin plate problems

NASA Technical Reports Server (NTRS)

Chen, Hsin-Chu; He, Ai-Fang

1993-01-01

The finite strip method is a semi-analytical finite element process which allows for a discrete analysis of certain types of physical problems by discretizing the domain of the problem into finite strips. This method decomposes a single large problem into m smaller independent subproblems when m harmonic functions are employed, thus yielding natural parallelism at a very high level. In this paper we address vectorization and parallelization strategies for the dynamic analysis of simply-supported Mindlin plate bending problems and show how to prevent potential conflicts in memory access during the assemblage process. The vector and parallel implementations of this method and the performance results of a test problem under scalar, vector, and vector-concurrent execution modes on the Alliant FX/80 are also presented.

Parallel Computational Fluid Dynamics: Current Status and Future Requirements

NASA Technical Reports Server (NTRS)

Simon, Horst D.; VanDalsem, William R.; Dagum, Leonardo; Kutler, Paul (Technical Monitor)

1994-01-01

One or the key objectives of the Applied Research Branch in the Numerical Aerodynamic Simulation (NAS) Systems Division at NASA Allies Research Center is the accelerated introduction of highly parallel machines into a full operational environment. In this report we discuss the performance results obtained from the implementation of some computational fluid dynamics (CFD) applications on the Connection Machine CM-2 and the Intel iPSC/860. We summarize some of the experiences made so far with the parallel testbed machines at the NAS Applied Research Branch. Then we discuss the long term computational requirements for accomplishing some of the grand challenge problems in computational aerosciences. We argue that only massively parallel machines will be able to meet these grand challenge requirements, and we outline the computer science and algorithm research challenges ahead.

Parallel Quantum Circuit in a Tunnel Junction

NASA Astrophysics Data System (ADS)

Faizy Namarvar, Omid; Dridi, Ghassen; Joachim, Christian; GNS theory Group Team

In between 2 metallic nanopads, adding identical and independent electron transfer paths in parallel increases the electronic effective coupling between the 2 nanopads through the quantum circuit defined by those paths. Measuring this increase of effective coupling using the tunnelling current intensity can lead for example for 2 paths in parallel to the now standard G =G1 +G2 + 2√{G1 .G2 } conductance superposition law (1). This is only valid for the tunnelling regime (2). For large electronic coupling to the nanopads (or at resonance), G can saturate and even decay as a function of the number of parallel paths added in the quantum circuit (3). We provide here the explanation of this phenomenon: the measurement of the effective Rabi oscillation frequency using the current intensity is constrained by the normalization principle of quantum mechanics. This limits the quantum conductance G for example to go when there is only one channel per metallic nanopads. This ef fect has important consequences for the design of Boolean logic gates at the atomic scale using atomic scale or intramolecular circuits. References: This has the financial support by European PAMS project.

Evolving non-thermal electrons in simulations of black hole accretion

NASA Astrophysics Data System (ADS)

Chael, Andrew A.; Narayan, Ramesh; Saḑowski, Aleksander

2017-09-01

Current simulations of hot accretion flows around black holes assume either a single-temperature gas or, at best, a two-temperature gas with thermal ions and electrons. However, processes like magnetic reconnection and shocks can accelerate electrons into a non-thermal distribution, which will not quickly thermalize at the very low densities found in many systems. Such non-thermal electrons have been invoked to explain the infrared and X-ray spectra and strong variability of Sagittarius A* (Sgr A*), the black hole at the Galactic Center. We present a method for self-consistent evolution of a non-thermal electron population in the general relativistic magnetohydrodynamic code koral. The electron distribution is tracked across Lorentz factor space and is evolved in space and time, in parallel with thermal electrons, thermal ions and radiation. In this study, for simplicity, energy injection into the non-thermal distribution is taken as a fixed fraction of the local electron viscous heating rate. Numerical results are presented for a model with a low mass accretion rate similar to that of Sgr A*. We find that the presence of a non-thermal population of electrons has negligible effect on the overall dynamics of the system. Due to our simple uniform particle injection prescription, the radiative power in the non-thermal simulation is enhanced at large radii. The energy distribution of the non-thermal electrons shows a synchrotron cooling break, with the break Lorentz factor varying with location and time, reflecting the complex interplay between the local viscous heating rate, magnetic field strength and fluid velocity.

Dynamic Analysis and Control of Lightweight Manipulators with Flexible Parallel Link Mechanisms. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Lee, Jeh Won

1990-01-01

The objective is the theoretical analysis and the experimental verification of dynamics and control of a two link flexible manipulator with a flexible parallel link mechanism. Nonlinear equations of motion of the lightweight manipulator are derived by the Lagrangian method in symbolic form to better understand the structure of the dynamic model. The resulting equation of motion have a structure which is useful to reduce the number of terms calculated, to check correctness, or to extend the model to higher order. A manipulator with a flexible parallel link mechanism is a constrained dynamic system whose equations are sensitive to numerical integration error. This constrained system is solved using singular value decomposition of the constraint Jacobian matrix. Elastic motion is expressed by the assumed mode method. Mode shape functions of each link are chosen using the load interfaced component mode synthesis. The discrepancies between the analytical model and the experiment are explained using a simplified and a detailed finite element model.

Magnetic Field Effects and Electromagnetic Wave Propagation in Highly Collisional Plasmas.

NASA Astrophysics Data System (ADS)

Bozeman, Steven Paul

The homogeneity and size of radio frequency (RF) and microwave driven plasmas are often limited by insufficient penetration of the electromagnetic radiation. To investigate increasing the skin depth of the radiation, we consider the propagation of electromagnetic waves in a weakly ionized plasma immersed in a steady magnetic field where the dominant collision processes are electron-neutral and ion-neutral collisions. Retaining both the electron and ion dynamics, we have adapted the theory for cold collisionless plasmas to include the effects of these collisions and obtained the dispersion relation at arbitrary frequency omega for plane waves propagating at arbitrary angles with respect to the magnetic field. We discuss in particular the cases of magnetic field enhanced wave penetration for parallel and perpendicular propagation, examining the experimental parameters which lead to electromagnetic wave propagation beyond the collisional skin depth. Our theory predicts that the most favorable scaling of skin depth with magnetic field occurs for waves propagating nearly parallel to B and for omega << Omega_{rm e} where Omega_{rm e} is the electron cyclotron frequency. The scaling is less favorable for propagation perpendicular to B, but the skin depth does increase for this case as well. Still, to achieve optimal wave penetration, we find that one must design the plasma configuration and antenna geometry so that one generates primarily the appropriate angles of propagation. We have measured plasma wave amplitudes and phases using an RF magnetic probe and densities using Stark line broadening. These measurements were performed in inductively coupled plasmas (ICP's) driven with a standard helical coil, a reverse turn (Stix) coil, and a flat spiral coil. Density measurements were also made in a microwave generated plasma. The RF magnetic probe measurements of wave propagation in a conventional ICP with wave propagation approximately perpendicular to B show an increase in skin depth with magnetic field and a damping of the effect of B with pressure. The flat coil geometry which launches waves more nearly parallel to B allows enhanced wave penetration at higher pressures than the standard helical coil.

Multi-MA reflex triode research.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Swanekamp, Stephen Brian; Commisso, Robert J.; Weber, Bruce V.

The Reflex Triode can efficiently produce and transmit medium energy (10-100 keV) x-rays. Perfect reflexing through thin converter can increase transmission of 10-100 keV x-rays. Gamble II experiment at 1 MV, 1 MA, 60 ns - maximum dose with 25 micron tantalum. Electron orbits depend on the foil thickness. Electron orbits from LSP used to calculate path length inside tantalum. A simple formula predicts the optimum foil thickness for reflexing converters. The I(V) characteristics of the diode can be understood using simple models. Critical current dominates high voltage triodes, bipolar current is more important at low voltage. Higher current (2.5more » MA), lower voltage (250 kV) triodes are being tested on Saturn at Sandia. Small, precise, anode-cathode gaps enable low impedance operation. Sample Saturn results at 2.5 MA, 250 kV. Saturn dose rate could be about two times greater. Cylindrical triode may improve x-ray transmission. Cylindrical triode design will be tested at 1/2 scale on Gamble II. For higher current on Saturn, could use two cylindrical triodes in parallel. 3 triodes in parallel require positive polarity operation. 'Triodes in series' would improve matching low impedance triodes to generator. Conclusions of this presentation are: (1) Physics of reflex triodes from Gamble II experiments (1 MA, 1 MV) - (a) Converter thickness 1/20 of CSDA range optimizes x-ray dose; (b) Simple model based on electron orbits predicts optimum thickness from LSP/ITS calculations and experiment; (c) I(V) analysis: beam dynamics different between 1 MV and 250 kV; (2) Multi-MA triode experiments on Saturn (2.5 MA, 250 kV) - (a) Polarity inversion in vacuum, (b) No-convolute configuration, accurate gap settings, (c) About half of current produces useful x-rays, (d) Cylindrical triode one option to increase x-ray transmission; and (3) Potential to increase Saturn current toward 10 MA, maintaining voltage and outer diameter - (a) 2 (or 3) cylindrical triodes in parallel, (b) Triodes in series to improve matching, (c) These concepts will be tested first on Gamble II.« less

Exploiting multi-scale parallelism for large scale numerical modelling of laser wakefield accelerators

NASA Astrophysics Data System (ADS)

Fonseca, R. A.; Vieira, J.; Fiuza, F.; Davidson, A.; Tsung, F. S.; Mori, W. B.; Silva, L. O.

2013-12-01

A new generation of laser wakefield accelerators (LWFA), supported by the extreme accelerating fields generated in the interaction of PW-Class lasers and underdense targets, promises the production of high quality electron beams in short distances for multiple applications. Achieving this goal will rely heavily on numerical modelling to further understand the underlying physics and identify optimal regimes, but large scale modelling of these scenarios is computationally heavy and requires the efficient use of state-of-the-art petascale supercomputing systems. We discuss the main difficulties involved in running these simulations and the new developments implemented in the OSIRIS framework to address these issues, ranging from multi-dimensional dynamic load balancing and hybrid distributed/shared memory parallelism to the vectorization of the PIC algorithm. We present the results of the OASCR Joule Metric program on the issue of large scale modelling of LWFA, demonstrating speedups of over 1 order of magnitude on the same hardware. Finally, scalability to over ˜106 cores and sustained performance over ˜2 P Flops is demonstrated, opening the way for large scale modelling of LWFA scenarios.

Modeling high-temperature superconductors and metallic alloys on the Intel IPSC/860

NASA Astrophysics Data System (ADS)

Geist, G. A.; Peyton, B. W.; Shelton, W. A.; Stocks, G. M.

Oak Ridge National Laboratory has embarked on several computational Grand Challenges, which require the close cooperation of physicists, mathematicians, and computer scientists. One of these projects is the determination of the material properties of alloys from first principles and, in particular, the electronic structure of high-temperature superconductors. While the present focus of the project is on superconductivity, the approach is general enough to permit study of other properties of metallic alloys such as strength and magnetic properties. This paper describes the progress to date on this project. We include a description of a self-consistent KKR-CPA method, parallelization of the model, and the incorporation of a dynamic load balancing scheme into the algorithm. We also describe the development and performance of a consolidated KKR-CPA code capable of running on CRAYs, workstations, and several parallel computers without source code modification. Performance of this code on the Intel iPSC/860 is also compared to a CRAY 2, CRAY YMP, and several workstations. Finally, some density of state calculations of two perovskite superconductors are given.

Pulsating Magnetic Reconnection Driven by Three-Dimensional Flux-Rope Interactions.

PubMed

Gekelman, W; De Haas, T; Daughton, W; Van Compernolle, B; Intrator, T; Vincena, S

2016-06-10

The dynamics of magnetic reconnection is investigated in a laboratory experiment consisting of two magnetic flux ropes, with currents slightly above the threshold for the kink instability. The evolution features periodic bursts of magnetic reconnection. To diagnose this complex evolution, volumetric three-dimensional data were acquired for both the magnetic and electric fields, allowing key field-line mapping quantities to be directly evaluated for the first time with experimental data. The ropes interact by rotating about each other and periodically bouncing at the kink frequency. During each reconnection event, the formation of a quasiseparatrix layer (QSL) is observed in the magnetic field between the flux ropes. Furthermore, a clear correlation is demonstrated between the quasiseparatrix layer and enhanced values of the quasipotential computed by integrating the parallel electric field along magnetic field lines. These results provide clear evidence that field lines passing through the quasiseparatrix layer are undergoing reconnection and give a direct measure of the nonlinear reconnection rate. The measurements suggest that the parallel electric field within the QSL is supported predominantly by electron pressure; however, resistivity may play a role.

Sparse Gaussian elimination with controlled fill-in on a shared memory multiprocessor

NASA Technical Reports Server (NTRS)

Alaghband, Gita; Jordan, Harry F.

1989-01-01

It is shown that in sparse matrices arising from electronic circuits, it is possible to do computations on many diagonal elements simultaneously. A technique for obtaining an ordered compatible set directly from the ordered incompatible table is given. The ordering is based on the Markowitz number of the pivot candidates. This technique generates a set of compatible pivots with the property of generating few fills. A novel heuristic algorithm is presented that combines the idea of an order-compatible set with a limited binary tree search to generate several sets of compatible pivots in linear time. An elimination set for reducing the matrix is generated and selected on the basis of a minimum Markowitz sum number. The parallel pivoting technique presented is a stepwise algorithm and can be applied to any submatrix of the original matrix. Thus, it is not a preordering of the sparse matrix and is applied dynamically as the decomposition proceeds. Parameters are suggested to obtain a balance between parallelism and fill-ins. Results of applying the proposed algorithms on several large application matrices using the HEP multiprocessor (Kowalik, 1985) are presented and analyzed.

Understanding the impact of insulating and conducting endplate boundary conditions on turbulence in CSDX through nonlocal simulations

DOE PAGES

Vaezi, P.; Holland, C.; Thakur, S. C.; ...

2017-04-01

The Controlled Shear Decorrelation Experiment (CSDX) linear plasma device provides a unique platform for investigating the underlying physics of self-regulating drift-wave turbulence/zonal flow dynamics. A minimal model of 3D drift-reduced nonlocal cold ion fluid equations which evolves density, vorticity, and electron temperature fluctuations, with proper sheath boundary conditions, is used to simulate dynamics of the turbulence in CSDX and its response to changes in parallel boundary conditions. These simulations are then carried out using the BOUndary Turbulence (BOUT++) framework and use equilibrium electron density and temperature profiles taken from experimental measurements. The results show that density gradient-driven drift-waves are themore » dominant instability in CSDX. However, the choice of insulating or conducting endplate boundary conditions affects the linear growth rates and energy balance of the system due to the absence or addition of Kelvin-Helmholtz modes generated by the sheath-driven equilibrium E × B shear and sheath-driven temperature gradient instability. Moreover, nonlinear simulation results show that the boundary conditions impact the turbulence structure and zonal flow formation, resulting in less broadband (more quasi-coherent) turbulence and weaker zonal flow in conducting boundary condition case. These results are qualitatively consistent with earlier experimental observations.« less

Static and dynamic characteristics of parallel-grooved seals

NASA Technical Reports Server (NTRS)

Iwatsubo, Takuzo; Yang, Bo-Suk; Ibaraki, Ryuji

1987-01-01

Presented is an analytical method to determine static and dynamic characteristics of annular parallel-grooved seals. The governing equations were derived by using the turbulent lubrication theory based on the law of fluid friction. Linear zero- and first-order perturbation equations of the governing equations were developed, and these equations were analytically investigated to obtain the reaction force of the seals. An analysis is presented that calculates the leakage flow rate, the torque loss, and the rotordynamic coefficients for parallel-grooved seals. To demonstrate this analysis, we show the effect of changing number of stages, land and groove width, and inlet swirl on stability of the boiler feed water pump seals. Generally, as the number of stages increased or the grooves became wider, the leakage flow rate and rotor-dynamic coefficients decreased and the torque loss increased.

3-D readout-electronics packaging for high-bandwidth massively paralleled imager

DOEpatents

Kwiatkowski, Kris; Lyke, James

2007-12-18

Dense, massively parallel signal processing electronics are co-packaged behind associated sensor pixels. Microchips containing a linear or bilinear arrangement of photo-sensors, together with associated complex electronics, are integrated into a simple 3-D structure (a "mirror cube"). An array of photo-sensitive cells are disposed on a stacked CMOS chip's surface at a 45.degree. angle from light reflecting mirror surfaces formed on a neighboring CMOS chip surface. Image processing electronics are held within the stacked CMOS chip layers. Electrical connections couple each of said stacked CMOS chip layers and a distribution grid, the connections for distributing power and signals to components associated with each stacked CSMO chip layer.

Connectionism, parallel constraint satisfaction processes, and gestalt principles: (re) introducing cognitive dynamics to social psychology.

PubMed

Read, S J; Vanman, E J; Miller, L C

1997-01-01

We argue that recent work in connectionist modeling, in particular the parallel constraint satisfaction processes that are central to many of these models, has great importance for understanding issues of both historical and current concern for social psychologists. We first provide a brief description of connectionist modeling, with particular emphasis on parallel constraint satisfaction processes. Second, we examine the tremendous similarities between parallel constraint satisfaction processes and the Gestalt principles that were the foundation for much of modem social psychology. We propose that parallel constraint satisfaction processes provide a computational implementation of the principles of Gestalt psychology that were central to the work of such seminal social psychologists as Asch, Festinger, Heider, and Lewin. Third, we then describe how parallel constraint satisfaction processes have been applied to three areas that were key to the beginnings of modern social psychology and remain central today: impression formation and causal reasoning, cognitive consistency (balance and cognitive dissonance), and goal-directed behavior. We conclude by discussing implications of parallel constraint satisfaction principles for a number of broader issues in social psychology, such as the dynamics of social thought and the integration of social information within the narrow time frame of social interaction.

Parallel Algorithms for Switching Edges in Heterogeneous Graphs.

PubMed

Bhuiyan, Hasanuzzaman; Khan, Maleq; Chen, Jiangzhuo; Marathe, Madhav

2017-06-01

An edge switch is an operation on a graph (or network) where two edges are selected randomly and one of their end vertices are swapped with each other. Edge switch operations have important applications in graph theory and network analysis, such as in generating random networks with a given degree sequence, modeling and analyzing dynamic networks, and in studying various dynamic phenomena over a network. The recent growth of real-world networks motivates the need for efficient parallel algorithms. The dependencies among successive edge switch operations and the requirement to keep the graph simple (i.e., no self-loops or parallel edges) as the edges are switched lead to significant challenges in designing a parallel algorithm. Addressing these challenges requires complex synchronization and communication among the processors leading to difficulties in achieving a good speedup by parallelization. In this paper, we present distributed memory parallel algorithms for switching edges in massive networks. These algorithms provide good speedup and scale well to a large number of processors. A harmonic mean speedup of 73.25 is achieved on eight different networks with 1024 processors. One of the steps in our edge switch algorithms requires the computation of multinomial random variables in parallel. This paper presents the first non-trivial parallel algorithm for the problem, achieving a speedup of 925 using 1024 processors.

Parallel Algorithms for Switching Edges in Heterogeneous Graphs☆

PubMed Central

Khan, Maleq; Chen, Jiangzhuo; Marathe, Madhav

2017-01-01

An edge switch is an operation on a graph (or network) where two edges are selected randomly and one of their end vertices are swapped with each other. Edge switch operations have important applications in graph theory and network analysis, such as in generating random networks with a given degree sequence, modeling and analyzing dynamic networks, and in studying various dynamic phenomena over a network. The recent growth of real-world networks motivates the need for efficient parallel algorithms. The dependencies among successive edge switch operations and the requirement to keep the graph simple (i.e., no self-loops or parallel edges) as the edges are switched lead to significant challenges in designing a parallel algorithm. Addressing these challenges requires complex synchronization and communication among the processors leading to difficulties in achieving a good speedup by parallelization. In this paper, we present distributed memory parallel algorithms for switching edges in massive networks. These algorithms provide good speedup and scale well to a large number of processors. A harmonic mean speedup of 73.25 is achieved on eight different networks with 1024 processors. One of the steps in our edge switch algorithms requires the computation of multinomial random variables in parallel. This paper presents the first non-trivial parallel algorithm for the problem, achieving a speedup of 925 using 1024 processors. PMID:28757680

Magnitude of parallel pseudo potential in a magnetosonic shock wave

NASA Astrophysics Data System (ADS)

Ohsawa, Yukiharu

2018-05-01

The parallel pseudo potential F, which is the integral of the parallel electric field along the magnetic field, in a large-amplitude magnetosonic pulse (shock wave) is theoretically studied. Particle simulations revealed in the late 1990's that the product of the elementary charge and F can be much larger than the electron temperature in shock waves, i.e., the parallel electric field can be quite strong. However, no theory was presented for this unexpected result. This paper first revisits the small-amplitude theory for F and then investigates the parallel pseudo potential F in large-amplitude pulses based on the two-fluid model with finite thermal pressures. It is found that the magnitude of F in a shock wave is determined by the wave amplitude, the electron temperature, and the kinetic energy of an ion moving with the Alfvén speed. This theoretically obtained expression for F is nearly identical to the empirical relation for F discovered in the previous simulation work.

Magnetospheric Multiscale Observations of Large-Amplitude Parallel, Electrostatic Waves Associated with Magnetic Reconnection at the Magnetopause

NASA Technical Reports Server (NTRS)

Ergun, R. E.; Holmes, J. C.; Goodrich, K. A.; Wilder, F. D.; Stawarz, J. E.; Eriksson, S.; Newman, D. L.; Schwartz, S. J.; Goldman, M. V.; Sturner, A. P.;

Predicting Protein Structure Using Parallel Genetic Algorithms.

DTIC Science & Technology

1994-12-01

Molecular dynamics attempts to simulate the protein folding process. However, the time steps required for this simulation are on the order of one...harmonics. These two factors have limited molecular dynamics simulations to less than a few nanoseconds (10-9 sec), even on today’s fastest supercomputers...By " Predicting rotein Structure D istribticfiar.. ................ Using Parallel Genetic Algorithms ,Avaiu " ’ •"... Dist THESIS I IGeorge H

Sierra Structural Dynamics User's Notes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reese, Garth M.

2015-10-19

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of weapons systems. This document provides a users guide to the input for Sierra/SD. Details of input specifications for the different solution types, output options, element types and parameters are included. The appendices contain detailed examples, and instructions for running the software on parallel platforms.

SpecTAD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zamora, Richard; Voter, Arthur; Uberuaga, Bla

2017-10-23

The SpecTAD software represents a refactoring of the Temperature Accelerated Dynamics (TAD2) code authored by Arthur F. Voter and Blas P. Uberuaga (LA-CC-02-05). SpecTAD extends the capabilities of TAD2, by providing algorithms for both temporal and spatial parallelism. The novel algorithms for temporal parallelism include both speculation and replication based techniques. SpecTAD also offers the optional capability to dynamically link to the open-source LAMMPS package.

3-D parallel program for numerical calculation of gas dynamics problems with heat conductivity on distributed memory computational systems (CS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sofronov, I.D.; Voronin, B.L.; Butnev, O.I.

1997-12-31

The aim of the work performed is to develop a 3D parallel program for numerical calculation of gas dynamics problem with heat conductivity on distributed memory computational systems (CS), satisfying the condition of numerical result independence from the number of processors involved. Two basically different approaches to the structure of massive parallel computations have been developed. The first approach uses the 3D data matrix decomposition reconstructed at temporal cycle and is a development of parallelization algorithms for multiprocessor CS with shareable memory. The second approach is based on using a 3D data matrix decomposition not reconstructed during a temporal cycle.more » The program was developed on 8-processor CS MP-3 made in VNIIEF and was adapted to a massive parallel CS Meiko-2 in LLNL by joint efforts of VNIIEF and LLNL staffs. A large number of numerical experiments has been carried out with different number of processors up to 256 and the efficiency of parallelization has been evaluated in dependence on processor number and their parameters.« less

Support for Debugging Automatically Parallelized Programs

NASA Technical Reports Server (NTRS)

Jost, Gabriele; Hood, Robert; Biegel, Bryan (Technical Monitor)

2001-01-01

We describe a system that simplifies the process of debugging programs produced by computer-aided parallelization tools. The system uses relative debugging techniques to compare serial and parallel executions in order to show where the computations begin to differ. If the original serial code is correct, errors due to parallelization will be isolated by the comparison. One of the primary goals of the system is to minimize the effort required of the user. To that end, the debugging system uses information produced by the parallelization tool to drive the comparison process. In particular the debugging system relies on the parallelization tool to provide information about where variables may have been modified and how arrays are distributed across multiple processes. User effort is also reduced through the use of dynamic instrumentation. This allows us to modify the program execution without changing the way the user builds the executable. The use of dynamic instrumentation also permits us to compare the executions in a fine-grained fashion and only involve the debugger when a difference has been detected. This reduces the overhead of executing instrumentation.

Relative Debugging of Automatically Parallelized Programs

NASA Technical Reports Server (NTRS)

Jost, Gabriele; Hood, Robert; Biegel, Bryan (Technical Monitor)

2002-01-01

We describe a system that simplifies the process of debugging programs produced by computer-aided parallelization tools. The system uses relative debugging techniques to compare serial and parallel executions in order to show where the computations begin to differ. If the original serial code is correct, errors due to parallelization will be isolated by the comparison. One of the primary goals of the system is to minimize the effort required of the user. To that end, the debugging system uses information produced by the parallelization tool to drive the comparison process. In particular, the debugging system relies on the parallelization tool to provide information about where variables may have been modified and how arrays are distributed across multiple processes. User effort is also reduced through the use of dynamic instrumentation. This allows us to modify, the program execution with out changing the way the user builds the executable. The use of dynamic instrumentation also permits us to compare the executions in a fine-grained fashion and only involve the debugger when a difference has been detected. This reduces the overhead of executing instrumentation.

Work stealing for GPU-accelerated parallel programs in a global address space framework: WORK STEALING ON GPU-ACCELERATED SYSTEMS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arafat, Humayun; Dinan, James; Krishnamoorthy, Sriram

Task parallelism is an attractive approach to automatically load balance the computation in a parallel system and adapt to dynamism exhibited by parallel systems. Exploiting task parallelism through work stealing has been extensively studied in shared and distributed-memory contexts. In this paper, we study the design of a system that uses work stealing for dynamic load balancing of task-parallel programs executed on hybrid distributed-memory CPU-graphics processing unit (GPU) systems in a global-address space framework. We take into account the unique nature of the accelerator model employed by GPUs, the significant performance difference between GPU and CPU execution as a functionmore » of problem size, and the distinct CPU and GPU memory domains. We consider various alternatives in designing a distributed work stealing algorithm for CPU-GPU systems, while taking into account the impact of task distribution and data movement overheads. These strategies are evaluated using microbenchmarks that capture various execution configurations as well as the state-of-the-art CCSD(T) application module from the computational chemistry domain.« less

Work stealing for GPU-accelerated parallel programs in a global address space framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arafat, Humayun; Dinan, James; Krishnamoorthy, Sriram

Task parallelism is an attractive approach to automatically load balance the computation in a parallel system and adapt to dynamism exhibited by parallel systems. Exploiting task parallelism through work stealing has been extensively studied in shared and distributed-memory contexts. In this paper, we study the design of a system that uses work stealing for dynamic load balancing of task-parallel programs executed on hybrid distributed-memory CPU-graphics processing unit (GPU) systems in a global-address space framework. We take into account the unique nature of the accelerator model employed by GPUs, the significant performance difference between GPU and CPU execution as a functionmore » of problem size, and the distinct CPU and GPU memory domains. We consider various alternatives in designing a distributed work stealing algorithm for CPU-GPU systems, while taking into account the impact of task distribution and data movement overheads. These strategies are evaluated using microbenchmarks that capture various execution configurations as well as the state-of-the-art CCSD(T) application module from the computational chemistry domain« less

Dynamic programming in parallel boundary detection with application to ultrasound intima-media segmentation.

PubMed

Zhou, Yuan; Cheng, Xinyao; Xu, Xiangyang; Song, Enmin

2013-12-01

Segmentation of carotid artery intima-media in longitudinal ultrasound images for measuring its thickness to predict cardiovascular diseases can be simplified as detecting two nearly parallel boundaries within a certain distance range, when plaque with irregular shapes is not considered. In this paper, we improve the implementation of two dynamic programming (DP) based approaches to parallel boundary detection, dual dynamic programming (DDP) and piecewise linear dual dynamic programming (PL-DDP). Then, a novel DP based approach, dual line detection (DLD), which translates the original 2-D curve position to a 4-D parameter space representing two line segments in a local image segment, is proposed to solve the problem while maintaining efficiency and rotation invariance. To apply the DLD to ultrasound intima-media segmentation, it is imbedded in a framework that employs an edge map obtained from multiplication of the responses of two edge detectors with different scales and a coupled snake model that simultaneously deforms the two contours for maintaining parallelism. The experimental results on synthetic images and carotid arteries of clinical ultrasound images indicate improved performance of the proposed DLD compared to DDP and PL-DDP, with respect to accuracy and efficiency. Copyright © 2013 Elsevier B.V. All rights reserved.

Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhao, Xujun; Li, Jiyuan; Jiang, Xikai

An efficient parallel Stokes’s solver is developed towards the complete inclusion of hydrodynamic interactions of Brownian particles in any geometry. A Langevin description of the particle dynamics is adopted, where the long-range interactions are included using a Green’s function formalism. We present a scalable parallel computational approach, where the general geometry Stokeslet is calculated following a matrix-free algorithm using the General geometry Ewald-like method. Our approach employs a highly-efficient iterative finite element Stokes’ solver for the accurate treatment of long-range hydrodynamic interactions within arbitrary confined geometries. A combination of mid-point time integration of the Brownian stochastic differential equation, the parallelmore » Stokes’ solver, and a Chebyshev polynomial approximation for the fluctuation-dissipation theorem result in an O(N) parallel algorithm. We also illustrate the new algorithm in the context of the dynamics of confined polymer solutions in equilibrium and non-equilibrium conditions. Our method is extended to treat suspended finite size particles of arbitrary shape in any geometry using an Immersed Boundary approach.« less

On Parallelizing Single Dynamic Simulation Using HPC Techniques and APIs of Commercial Software

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diao, Ruisheng; Jin, Shuangshuang; Howell, Frederic

Time-domain simulations are heavily used in today’s planning and operation practices to assess power system transient stability and post-transient voltage/frequency profiles following severe contingencies to comply with industry standards. Because of the increased modeling complexity, it is several times slower than real time for state-of-the-art commercial packages to complete a dynamic simulation for a large-scale model. With the growing stochastic behavior introduced by emerging technologies, power industry has seen a growing need for performing security assessment in real time. This paper presents a parallel implementation framework to speed up a single dynamic simulation by leveraging the existing stability model librarymore » in commercial tools through their application programming interfaces (APIs). Several high performance computing (HPC) techniques are explored such as parallelizing the calculation of generator current injection, identifying fast linear solvers for network solution, and parallelizing data outputs when interacting with APIs in the commercial package, TSAT. The proposed method has been tested on a WECC planning base case with detailed synchronous generator models and exhibits outstanding scalable performance with sufficient accuracy.« less

Parallel O(N) Stokes’ solver towards scalable Brownian dynamics of hydrodynamically interacting objects in general geometries

DOE PAGES

Zhao, Xujun; Li, Jiyuan; Jiang, Xikai; ...

2017-06-29

An efficient parallel Stokes’s solver is developed towards the complete inclusion of hydrodynamic interactions of Brownian particles in any geometry. A Langevin description of the particle dynamics is adopted, where the long-range interactions are included using a Green’s function formalism. We present a scalable parallel computational approach, where the general geometry Stokeslet is calculated following a matrix-free algorithm using the General geometry Ewald-like method. Our approach employs a highly-efficient iterative finite element Stokes’ solver for the accurate treatment of long-range hydrodynamic interactions within arbitrary confined geometries. A combination of mid-point time integration of the Brownian stochastic differential equation, the parallelmore » Stokes’ solver, and a Chebyshev polynomial approximation for the fluctuation-dissipation theorem result in an O(N) parallel algorithm. We also illustrate the new algorithm in the context of the dynamics of confined polymer solutions in equilibrium and non-equilibrium conditions. Our method is extended to treat suspended finite size particles of arbitrary shape in any geometry using an Immersed Boundary approach.« less

OSCAR API for Real-Time Low-Power Multicores and Its Performance on Multicores and SMP Servers

NASA Astrophysics Data System (ADS)

Kimura, Keiji; Mase, Masayoshi; Mikami, Hiroki; Miyamoto, Takamichi; Shirako, Jun; Kasahara, Hironori

OSCAR (Optimally Scheduled Advanced Multiprocessor) API has been designed for real-time embedded low-power multicores to generate parallel programs for various multicores from different vendors by using the OSCAR parallelizing compiler. The OSCAR API has been developed by Waseda University in collaboration with Fujitsu Laboratory, Hitachi, NEC, Panasonic, Renesas Technology, and Toshiba in an METI/NEDO project entitled "Multicore Technology for Realtime Consumer Electronics." By using the OSCAR API as an interface between the OSCAR compiler and backend compilers, the OSCAR compiler enables hierarchical multigrain parallel processing with memory optimization under capacity restriction for cache memory, local memory, distributed shared memory, and on-chip/off-chip shared memory; data transfer using a DMA controller; and power reduction control using DVFS (Dynamic Voltage and Frequency Scaling), clock gating, and power gating for various embedded multicores. In addition, a parallelized program automatically generated by the OSCAR compiler with OSCAR API can be compiled by the ordinary OpenMP compilers since the OSCAR API is designed on a subset of the OpenMP. This paper describes the OSCAR API and its compatibility with the OSCAR compiler by showing code examples. Performance evaluations of the OSCAR compiler and the OSCAR API are carried out using an IBM Power5+ workstation, an IBM Power6 high-end SMP server, and a newly developed consumer electronics multicore chip RP2 by Renesas, Hitachi and Waseda. From the results of scalability evaluation, it is found that on an average, the OSCAR compiler with the OSCAR API can exploit 5.8 times speedup over the sequential execution on the Power5+ workstation with eight cores and 2.9 times speedup on RP2 with four cores, respectively. In addition, the OSCAR compiler can accelerate an IBM XL Fortran compiler up to 3.3 times on the Power6 SMP server. Due to low-power optimization on RP2, the OSCAR compiler with the OSCAR API achieves a maximum power reduction of 84% in the real-time execution mode.

Particle-in-cell simulations of the critical ionization velocity effect in finite size clouds

NASA Technical Reports Server (NTRS)

Moghaddam-Taaheri, E.; Lu, G.; Goertz, C. K.; Nishikawa, K. - I.

1994-01-01

The critical ionization velocity (CIV) mechanism in a finite size cloud is studied with a series of electrostatic particle-in-cell simulations. It is observed that an initial seed ionization, produced by non-CIV mechanisms, generates a cross-field ion beam which excites a modified beam-plasma instability (MBPI) with frequency in the range of the lower hybrid frequency. The excited waves accelerate electrons along the magnetic field up to the ion drift energy that exceeds the ionization energy of the neutral atoms. The heated electrons in turn enhance the ion beam by electron-neutral impact ionization, which establishes a positive feedback loop in maintaining the CIV process. It is also found that the efficiency of the CIV mechanism depends on the finite size of the gas cloud in the following ways: (1) Along the ambient magnetic field the finite size of the cloud, L (sub parallel), restricts the growth of the fastest growing mode, with a wavelength lambda (sub m parallel), of the MBPI. The parallel electron heating at wave saturation scales approximately as (L (sub parallel)/lambda (sub m parallel)) (exp 1/2); (2) Momentum coupling between the cloud and the ambient plasma via the Alfven waves occurs as a result of the finite size of the cloud in the direction perpendicular to both the ambient magnetic field and the neutral drift. This reduces exponentially with time the relative drift between the ambient plasma and the neutrals. The timescale is inversely proportional to the Alfven velocity. (3) The transvers e charge separation field across the cloud was found to result in the modulation of the beam velocity which reduces the parallel heating of electrons and increases the transverse acceleration of electrons. (4) Some energetic electrons are lost from the cloud along the magnetic field at a rate characterized by the acoustic velocity, instead of the electron thermal velocity. The loss of energetic electrons from the cloud seems to be larger in the direction of plasma drift relative to the neutrals, where the loss rate is characterized by the neutral drift velocity. It is also shown that a factor of 4 increase in the ambient plasma density, increases the CIV ionization yield by almost 2 orders of magnitude at the end of a typical run. It is concluded that a larger ambient plasma density can result in a larger CIV yield because of (1) larger seed ion production by non-CIV mechanisms, (2) smaller Alfven velocity and hence weak momentum coupling, and (3) smaller ratio of the ion beam density to the ambient ion density, and therefore a weaker modulation of the beam velocity. The simulation results are used to interpret various chemical release experiments in space.

Xyce parallel electronic simulator reference guide, Version 6.0.1.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R; Mei, Ting; Russo, Thomas V.

2014-01-01

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

Xyce parallel electronic simulator reference guide, version 6.0.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R; Mei, Ting; Russo, Thomas V.

2013-08-01

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

Solution-phase parallel synthesis of aryloxyimino amides via a novel multicomponent reaction among aromatic (Z)-chlorooximes, isocyanides, and electron-deficient phenols.

PubMed

Mercalli, Valentina; Giustiniano, Mariateresa; Del Grosso, Erika; Varese, Monica; Cassese, Hilde; Massarotti, Alberto; Novellino, Ettore; Tron, Gian Cesare

2014-11-10

A library of 41 aryloxyimino amides was prepared via solution phase parallel synthesis by extending the multicomponent reaction of (Z)-chlorooximes and isocyanides to the use of electron-deficient phenols. The resulting aryloxyiminoamide derivatives can be used as intermediates for the synthesis of benzo[d]isoxazole-3-carboxamides, dramatically reducing the number of synthetic steps required by other methods reported in literature.

Electron parallel closures for various ion charge numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ji, Jeong-Young, E-mail: j.ji@usu.edu; Held, Eric D.; Kim, Sang-Kyeun

2016-03-15

Electron parallel closures for the ion charge number Z = 1 [J.-Y. Ji and E. D. Held, Phys. Plasmas 21, 122116 (2014)] are extended for 1 ≤ Z ≤ 10. Parameters are computed for various Z with the same form of the Z = 1 kernels adopted. The parameters are smoothly varying in Z and hence can be used to interpolate parameters and closures for noninteger, effective ion charge numbers.

Acceleration of cosmic rays by turbulence during reconnection events

NASA Astrophysics Data System (ADS)

Drake, Jim

2007-05-01

A Fermi-like model for energetic electron production during magnetic reconnection is described that converts a substantial fraction of released magnetic energy into energetic electrons [1]. Magnetic reconnection with a guide field leads to the growth and dynamics of multiple magnetic islands rather than a single large x-line. Electrons trapped within islands gain energy as they reflect from ends of contracting magnetic islands. The resulting rate of energy gain dominates that from parallel electric fields. The pressure from energetic electrons rises rapidly until the rate of electron energy gain balances the rate of magnetic energy release, establishing for the first time a link between the energy gain of electrons and the released magnetic energy. The energetic particle pressure therefore throttles the rate of reconnection. A transport equation for the distribution of energetic particles, including their feedback on island contraction, is obtained by averaging over the particle interaction with many islands. The steady state solutions in reconnection geometry result from convective losses balancing the Fermi drive. At high energy distribution functions take the form of a powerlaw whose spectral index depends only on the initial electron β, lower (higher) β producing harder (softer) spectra. The spectral index matches that seen in recent Wind spacecraft observations in the Earth's magnetotail. Harder spectra are predicted for the low β conditions of the solar corona or other astrophysical systems. Ions can be similarly accelerated if they are above an energy threshold. 1. J. F. Drake, M. Swisdak, H. Che and M. Shay, Nature 443, 553, 2006.

Phonons in a magnetized Coulomb crystal of ions with polarizable electron background

NASA Astrophysics Data System (ADS)

Baiko, D. A.; Kozhberov, A. A.

2017-11-01

We have studied phonon modes of a body-centered cubic (bcc) Coulomb crystal of ions in the presence of a uniform magnetic field B taking into account the polarizability of the electron background (electron screening) described by the Thomas-Fermi formalism. For k ≫κTF (k and κTF are the phonon wavevector and Thomas-Fermi wavenumber, respectively), electron polarizability is not important. At k ≪κTF , the electron response results in a pronounced effect. One of the three available modes is acoustic. For orthogonal propagation ( k ⊥B ), its frequency Ω is independent of B and κTF . For k ∥B , Ω∝1 /κTF and is independent of B. Another mode is quadratic. Its frequency is ∝1 /(B κTF) for orthogonal propagation and ∝1 /B and independent of κTF for the parallel case. The third mode is optic with Ω≈ωB ( ωB is the ion cyclotron frequency). A general expression is derived for the dynamic matrix of a Coulomb crystal with a polarizable background and more than one ion in the primitive cell. It is employed for a study of a magnetized hexagonal close-packed Coulomb crystal. We have also presented an analysis of phonon polarization vectors in a magnetized bcc crystal with or without screening. The results obtained can be used for realistic calculations of electron-phonon scattering rates and electron thermal and electrical conductivities in neutron star crusts.

High fidelity 3-dimensional models of beam-electron cloud interactions in circular accelerators

NASA Astrophysics Data System (ADS)

Feiz Zarrin Ghalam, Ali

Electron cloud is a low-density electron profile created inside the vacuum chamber of circular machines with positively charged beams. Electron cloud limits the peak current of the beam and degrades the beams' quality through luminosity degradation, emittance growth and head to tail or bunch to bunch instability. The adverse effects of electron cloud on long-term beam dynamics becomes more and more important as the beams go to higher and higher energies. This problem has become a major concern in many future circular machines design like the Large Hadron Collider (LHC) under construction at European Center for Nuclear Research (CERN). Due to the importance of the problem several simulation models have been developed to model long-term beam-electron cloud interaction. These models are based on "single kick approximation" where the electron cloud is assumed to be concentrated at one thin slab around the ring. While this model is efficient in terms of computational costs, it does not reflect the real physical situation as the forces from electron cloud to the beam are non-linear contrary to this model's assumption. To address the existing codes limitation, in this thesis a new model is developed to continuously model the beam-electron cloud interaction. The code is derived from a 3-D parallel Particle-In-Cell (PIC) model (QuickPIC) originally used for plasma wakefield acceleration research. To make the original model fit into circular machines environment, betatron and synchrotron equations of motions have been added to the code, also the effect of chromaticity, lattice structure have been included. QuickPIC is then benchmarked against one of the codes developed based on single kick approximation (HEAD-TAIL) for the transverse spot size of the beam in CERN-LHC. The growth predicted by QuickPIC is less than the one predicted by HEAD-TAIL. The code is then used to investigate the effect of electron cloud image charges on the long-term beam dynamics, particularly on the transverse tune shift of the beam at CERN Super Proton Synchrotron (SPS) ring. The force from the electron cloud image charges on the beam cancels the force due to cloud compression formed on the beam axis and therefore the tune shift is mainly due to the uniform electron cloud density. (Abstract shortened by UMI.)

ICON-MIC: Implementing a CPU/MIC Collaboration Parallel Framework for ICON on Tianhe-2 Supercomputer.

PubMed

Wang, Zihao; Chen, Yu; Zhang, Jingrong; Li, Lun; Wan, Xiaohua; Liu, Zhiyong; Sun, Fei; Zhang, Fa

2018-03-01

Electron tomography (ET) is an important technique for studying the three-dimensional structures of the biological ultrastructure. Recently, ET has reached sub-nanometer resolution for investigating the native and conformational dynamics of macromolecular complexes by combining with the sub-tomogram averaging approach. Due to the limited sampling angles, ET reconstruction typically suffers from the "missing wedge" problem. Using a validation procedure, iterative compressed-sensing optimized nonuniform fast Fourier transform (NUFFT) reconstruction (ICON) demonstrates its power in restoring validated missing information for a low-signal-to-noise ratio biological ET dataset. However, the huge computational demand has become a bottleneck for the application of ICON. In this work, we implemented a parallel acceleration technology ICON-many integrated core (MIC) on Xeon Phi cards to address the huge computational demand of ICON. During this step, we parallelize the element-wise matrix operations and use the efficient summation of a matrix to reduce the cost of matrix computation. We also developed parallel versions of NUFFT on MIC to achieve a high acceleration of ICON by using more efficient fast Fourier transform (FFT) calculation. We then proposed a hybrid task allocation strategy (two-level load balancing) to improve the overall performance of ICON-MIC by making full use of the idle resources on Tianhe-2 supercomputer. Experimental results using two different datasets show that ICON-MIC has high accuracy in biological specimens under different noise levels and a significant acceleration, up to 13.3 × , compared with the CPU version. Further, ICON-MIC has good scalability efficiency and overall performance on Tianhe-2 supercomputer.

Multi-arm spectrometer for parallel frequency analysis of radio-wave signals oriented to astronomical observations

NASA Astrophysics Data System (ADS)

Shcherbakov, Alexandre S.; Chavez Dagostino, Miguel; Arellanes, Adan Omar; Tepichin Rodriguez, Eduardo

2017-08-01

We describe a potential prototype of modern spectrometer based on acousto-optical technique with three parallel optical arms for analysis of radio-wave signals specific to astronomical observations. Each optical arm exhibits original performances to provide parallel multi-band observations with different scales simultaneously. Similar multi-band instrument is able to realize measurements within various scenarios from planetary atmospheres to attractive objects in the distant Universe. The arrangement under development has two novelties. First, each optical arm represents an individual spectrum analyzer with its individual performances. Such an approach is conditioned by exploiting various materials for acousto-optical cells operating within various regimes, frequency ranges, and light wavelengths from independent light sources. Individually produced beam shapers give both the needed incident light polarization and the required apodization for light beam to increase the dynamic range of the system as a whole. After parallel acousto-optical processing, a few data flows from these optical arms are united by the joint CCD matrix on the stage of the combined extremely high-bit rate electronic data processing that provides the system performances as well. The other novelty consists in the usage of various materials for designing wide-aperture acousto-optical cells exhibiting the best performances within each of optical arms. Here, one can mention specifically selected cuts of tellurium dioxide, bastron, and lithium niobate, which overlap selected areas within the frequency range from 40 MHz to 2.0 GHz. Thus one yields the united versatile instrument for comprehensive studies of astronomical objects simultaneously with precise synchronization in various frequency ranges.

Megavolt parallel potentials arising from double-layer streams in the Earth's outer radiation belt.

PubMed

Mozer, F S; Bale, S D; Bonnell, J W; Chaston, C C; Roth, I; Wygant, J

2013-12-06

Huge numbers of double layers carrying electric fields parallel to the local magnetic field line have been observed on the Van Allen probes in connection with in situ relativistic electron acceleration in the Earth's outer radiation belt. For one case with adequate high time resolution data, 7000 double layers were observed in an interval of 1 min to produce a 230,000 V net parallel potential drop crossing the spacecraft. Lower resolution data show that this event lasted for 6 min and that more than 1,000,000 volts of net parallel potential crossed the spacecraft during this time. A double layer traverses the length of a magnetic field line in about 15 s and the orbital motion of the spacecraft perpendicular to the magnetic field was about 700 km during this 6 min interval. Thus, the instantaneous parallel potential along a single magnetic field line was the order of tens of kilovolts. Electrons on the field line might experience many such potential steps in their lifetimes to accelerate them to energies where they serve as the seed population for relativistic acceleration by coherent, large amplitude whistler mode waves. Because the double-layer speed of 3100  km/s is the order of the electron acoustic speed (and not the ion acoustic speed) of a 25 eV plasma, the double layers may result from a new electron acoustic mode. Acceleration mechanisms involving double layers may also be important in planetary radiation belts such as Jupiter, Saturn, Uranus, and Neptune, in the solar corona during flares, and in astrophysical objects.

Module Six: Parallel Circuits; Basic Electricity and Electronics Individualized Learning System.

ERIC Educational Resources Information Center

Bureau of Naval Personnel, Washington, DC.

In this module the student will learn the rules that govern the characteristics of parallel circuits; the relationships between voltage, current, resistance and power; and the results of common troubles in parallel circuits. The module is divided into four lessons: rules of voltage and current, rules for resistance and power, variational analysis,…

Mixing the Solar Wind Proton and Electron Scales: Effects of Electron Temperature Anisotropy on the Oblique Proton Firehose Instability

NASA Technical Reports Server (NTRS)

Maneva, Y.; Lazar, M.; Vinas, A.; Poedts, S.

2016-01-01

The double adiabatic expansion of the nearly collisionless solar wind plasma creates conditions for the firehose instability to develop and efficiently prevent the further increase of the plasma temperature in the direction parallel to the interplanetary magnetic field. The conditions imposed by the firehose instability have been extensively studied using idealized approaches that ignore the mutual effects of electrons and protons. Recently, more realistic approaches have been proposed that take into account the interplay between electrons and protons,? unveiling new regimes of the parallel oscillatory modes. However, for oblique wave propagation the instability develops distinct branches that grow much faster and may therefore be more efficient than the parallel firehose instability in constraining the temperature anisotropy of the plasma particles. This paper reports for the first time on the effects of electron plasma properties on the oblique proton firehose (PFH) instability and provides a comprehensive vision of the entire unstable wave-vector spectrum, unifying the proton and the smaller electron scales. The plasma ß and temperature anisotropy regimes considered here are specific for the solar wind and magnetospheric conditions, and enable the electrons and protons to interact via the excited electromagnetic fluctuations. For the selected parameters, simultaneous electron and PFH instabilities can be observed with a dispersion spectrum of the electron firehose (EFH) extending toward the proton scales. Growth rates of the PFH instability are markedly boosted by the anisotropic electrons, especially in the oblique direction where the EFH growth rates are orders of magnitude higher.

THE MECHANISMS OF ELECTRON ACCELERATION DURING MULTIPLE X LINE MAGNETIC RECONNECTION WITH A GUIDE FIELD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Huanyu; Lu, Quanming; Huang, Can

2016-04-20

The interactions between magnetic islands are considered to play an important role in electron acceleration during magnetic reconnection. In this paper, two-dimensional particle-in-cell simulations are performed to study electron acceleration during multiple X line reconnection with a guide field. Because the electrons remain almost magnetized, we can analyze the contributions of the parallel electric field, Fermi, and betatron mechanisms to electron acceleration during the evolution of magnetic reconnection through comparison with a guide-center theory. The results show that with the magnetic reconnection proceeding, two magnetic islands are formed in the simulation domain. Next, the electrons are accelerated by both themore » parallel electric field in the vicinity of the X lines and the Fermi mechanism due to the contraction of the two magnetic islands. Then, the two magnetic islands begin to merge into one, and, in such a process, the electrons can be accelerated by both the parallel electric field and betatron mechanisms. During the betatron acceleration, the electrons are locally accelerated in the regions where the magnetic field is piled up by the high-speed flow from the X line. At last, when the coalescence of the two islands into one big island finishes, the electrons can be further accelerated by the Fermi mechanism because of the contraction of the big island. With the increase of the guide field, the contributions of the Fermi and betatron mechanisms to electron acceleration become less and less important. When the guide field is sufficiently large, the contributions of the Fermi and betatron mechanisms are almost negligible.« less

MIXING THE SOLAR WIND PROTON AND ELECTRON SCALES: EFFECTS OF ELECTRON TEMPERATURE ANISOTROPY ON THE OBLIQUE PROTON FIREHOSE INSTABILITY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maneva, Y.; Lazar, M.; Poedts, S.

2016-11-20

The double adiabatic expansion of the nearly collisionless solar wind plasma creates conditions for the firehose instability to develop and efficiently prevent the further increase of the plasma temperature in the direction parallel to the interplanetary magnetic field. The conditions imposed by the firehose instability have been extensively studied using idealized approaches that ignore the mutual effects of electrons and protons. Recently, more realistic approaches have been proposed that take into account the interplay between electrons and protons, unveiling new regimes of the parallel oscillatory modes. However, for oblique wave propagation the instability develops distinct branches that grow much fastermore » and may therefore be more efficient than the parallel firehose instability in constraining the temperature anisotropy of the plasma particles. This paper reports for the first time on the effects of electron plasma properties on the oblique proton firehose (PFH) instability and provides a comprehensive vision of the entire unstable wave-vector spectrum, unifying the proton and the smaller electron scales. The plasma β and temperature anisotropy regimes considered here are specific for the solar wind and magnetospheric conditions, and enable the electrons and protons to interact via the excited electromagnetic fluctuations. For the selected parameters, simultaneous electron and PFH instabilities can be observed with a dispersion spectrum of the electron firehose (EFH) extending toward the proton scales. Growth rates of the PFH instability are markedly boosted by the anisotropic electrons, especially in the oblique direction where the EFH growth rates are orders of magnitude higher.« less

Xyce Parallel Electronic Simulator : users' guide, version 2.0.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoekstra, Robert John; Waters, Lon J.; Rankin, Eric Lamont

2004-06-01

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator capable of simulating electrical circuits at a variety of abstraction levels. Primarily, Xyce has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability the current state-of-the-art in the following areas: {sm_bullet} Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). Note that this includes support for most popular parallel and serial computers. {sm_bullet} Improved performance for allmore » numerical kernels (e.g., time integrator, nonlinear and linear solvers) through state-of-the-art algorithms and novel techniques. {sm_bullet} Device models which are specifically tailored to meet Sandia's needs, including many radiation-aware devices. {sm_bullet} A client-server or multi-tiered operating model wherein the numerical kernel can operate independently of the graphical user interface (GUI). {sm_bullet} Object-oriented code design and implementation using modern coding practices that ensure that the Xyce Parallel Electronic Simulator will be maintainable and extensible far into the future. Xyce is a parallel code in the most general sense of the phrase - a message passing of computing platforms. These include serial, shared-memory and distributed-memory parallel implementation - which allows it to run efficiently on the widest possible number parallel as well as heterogeneous platforms. Careful attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. One feature required by designers is the ability to add device models, many specific to the needs of Sandia, to the code. To this end, the device package in the Xyce These input formats include standard analytical models, behavioral models look-up Parallel Electronic Simulator is designed to support a variety of device model inputs. tables, and mesh-level PDE device models. Combined with this flexible interface is an architectural design that greatly simplifies the addition of circuit models. One of the most important feature of Xyce is in providing a platform for computational research and development aimed specifically at the needs of the Laboratory. With Xyce, Sandia now has an 'in-house' capability with which both new electrical (e.g., device model development) and algorithmic (e.g., faster time-integration methods) research and development can be performed. Ultimately, these capabilities are migrated to end users.« less

Concurrent extensions to the FORTRAN language for parallel programming of computational fluid dynamics algorithms

NASA Technical Reports Server (NTRS)

Weeks, Cindy Lou

1986-01-01

Experiments were conducted at NASA Ames Research Center to define multi-tasking software requirements for multiple-instruction, multiple-data stream (MIMD) computer architectures. The focus was on specifying solutions for algorithms in the field of computational fluid dynamics (CFD). The program objectives were to allow researchers to produce usable parallel application software as soon as possible after acquiring MIMD computer equipment, to provide researchers with an easy-to-learn and easy-to-use parallel software language which could be implemented on several different MIMD machines, and to enable researchers to list preferred design specifications for future MIMD computer architectures. Analysis of CFD algorithms indicated that extensions of an existing programming language, adaptable to new computer architectures, provided the best solution to meeting program objectives. The CoFORTRAN Language was written in response to these objectives and to provide researchers a means to experiment with parallel software solutions to CFD algorithms on machines with parallel architectures.

Partial Overhaul and Initial Parallel Optimization of KINETICS, a Coupled Dynamics and Chemistry Atmosphere Model

NASA Technical Reports Server (NTRS)

Nguyen, Howard; Willacy, Karen; Allen, Mark

2012-01-01

KINETICS is a coupled dynamics and chemistry atmosphere model that is data intensive and computationally demanding. The potential performance gain from using a supercomputer motivates the adaptation from a serial version to a parallelized one. Although the initial parallelization had been done, bottlenecks caused by an abundance of communication calls between processors led to an unfavorable drop in performance. Before starting on the parallel optimization process, a partial overhaul was required because a large emphasis was placed on streamlining the code for user convenience and revising the program to accommodate the new supercomputers at Caltech and JPL. After the first round of optimizations, the partial runtime was reduced by a factor of 23; however, performance gains are dependent on the size of the data, the number of processors requested, and the computer used.

A dynamic bead-based microarray for parallel DNA detection

NASA Astrophysics Data System (ADS)

Sochol, R. D.; Casavant, B. P.; Dueck, M. E.; Lee, L. P.; Lin, L.

2011-05-01

A microfluidic system has been designed and constructed by means of micromachining processes to integrate both microfluidic mixing of mobile microbeads and hydrodynamic microbead arraying capabilities on a single chip to simultaneously detect multiple bio-molecules. The prototype system has four parallel reaction chambers, which include microchannels of 18 × 50 µm2 cross-sectional area and a microfluidic mixing section of 22 cm length. Parallel detection of multiple DNA oligonucleotide sequences was achieved via molecular beacon probes immobilized on polystyrene microbeads of 16 µm diameter. Experimental results show quantitative detection of three distinct DNA oligonucleotide sequences from the Hepatitis C viral (HCV) genome with single base-pair mismatch specificity. Our dynamic bead-based microarray offers an effective microfluidic platform to increase parallelization of reactions and improve microbead handling for various biological applications, including bio-molecule detection, medical diagnostics and drug screening.

Open and closed loop manipulation of charged microchiplets in an electric field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, J. P., E-mail: jplu@parc.com; Thompson, J. D.; Whiting, G. L.

We demonstrate the ability to orient, position, and transport microchips (“chiplets”) with electric fields. In an open-loop approach, modified four phase traveling wave potential patterns manipulate chiplets in a dielectric solution using dynamic template agitation techniques. Repeatable parallel assembly of chiplets is demonstrated to a positional accuracy of 6.5 μm using electrodes of 200 μm pitch. Chiplets with dipole surface charge patterns are used to show that orientation can be controlled by adding unique charge patterns on the chiplets. Chip path routing is also demonstrated. With a closed-loop control system approach using video feedback, dielectric, and electrophoretic forces are used to achievemore » positioning accuracy of better than 1 μm with 1 mm pitch driving electrodes. These chip assembly techniques have the potential to enable future printer systems where inputs are electronic chiplets and the output is a functional electronic system.« less

CMOS Rad-Hard Front-End Electronics for Precise Sensors Measurements

NASA Astrophysics Data System (ADS)

Sordo-Ibáñez, Samuel; Piñero-García, Blanca; Muñoz-Díaz, Manuel; Ragel-Morales, Antonio; Ceballos-Cáceres, Joaquín; Carranza-González, Luis; Espejo-Meana, Servando; Arias-Drake, Alberto; Ramos-Martos, Juan; Mora-Gutiérrez, José Miguel; Lagos-Florido, Miguel Angel

2016-08-01

This paper reports a single-chip solution for the implementation of radiation-tolerant CMOS front-end electronics (FEE) for applications requiring the acquisition of base-band sensor signals. The FEE has been designed in a 0.35μm CMOS process, and implements a set of parallel conversion channels with high levels of configurability to adapt the resolution, conversion rate, as well as the dynamic input range for the required application. Each conversion channel has been designed with a fully-differential implementation of a configurable-gain instrumentation amplifier, followed by an also configurable dual-slope ADC (DS ADC) up to 16 bits. The ASIC also incorporates precise thermal monitoring, sensor conditioning and error detection functionalities to ensure proper operation in extreme environments. Experimental results confirm that the proposed topologies, in conjunction with the applied radiation-hardening techniques, are reliable enough to be used without loss in the performance in environments with an extended temperature range (between -25 and 125 °C) and a total dose beyond 300 krad.

Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering.

PubMed

Slepoy, A; Peters, M D; Thompson, A P

2007-11-30

Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters remains an arduous, time-consuming process, relying on expert physical intuition. To address this problem, a functional programming methodology was developed that may enable automated discovery of entirely new force-field functional forms, while simultaneously fitting parameter values. The method uses a combination of genetic programming, Metropolis Monte Carlo importance sampling and parallel tempering, to efficiently search a large space of candidate functional forms and parameters. The methodology was tested using a nontrivial problem with a well-defined globally optimal solution: a small set of atomic configurations was generated and the energy of each configuration was calculated using the Lennard-Jones pair potential. Starting with a population of random functions, our fully automated, massively parallel implementation of the method reproducibly discovered the original Lennard-Jones pair potential by searching for several hours on 100 processors, sampling only a minuscule portion of the total search space. This result indicates that, with further improvement, the method may be suitable for unsupervised development of more accurate force fields with completely new functional forms. Copyright (c) 2007 Wiley Periodicals, Inc.

Methods for design and evaluation of parallel computating systems (The PISCES project)

NASA Technical Reports Server (NTRS)

Pratt, Terrence W.; Wise, Robert; Haught, Mary JO

1989-01-01

The PISCES project started in 1984 under the sponsorship of the NASA Computational Structural Mechanics (CSM) program. A PISCES 1 programming environment and parallel FORTRAN were implemented in 1984 for the DEC VAX (using UNIX processes to simulate parallel processes). This system was used for experimentation with parallel programs for scientific applications and AI (dynamic scene analysis) applications. PISCES 1 was ported to a network of Apollo workstations by N. Fitzgerald.

Simulations of anti-parallel reconnection using a nonlocal heat flux closure

DOE PAGES

Ng, Jonathan; Hakim, Ammar; Bhattacharjee, A.; ...

2017-08-08

The integration of kinetic effects in fluid models is important for global simulations of the Earth's magnetosphere. In particular, it has been shown that ion kinetics play a crucial role in the dynamics of large reconnecting systems, and that higher-order fluid moment models can account for some of these effects. Here, we use a ten-moment model for electrons and ions, which includes the off diagonal elements of the pressure tensor that are important for magnetic reconnection. Kinetic effects are recovered by using a nonlocal heat flux closure, which approximates linear Landau damping in the fluid framework. Moreover, the closure ismore » tested using the island coalescence problem, which is sensitive to ion dynamics. We also demonstrate that the nonlocal closure is able to self-consistently reproduce the structure of the ion diffusion region, pressure tensor, and ion velocity without the need for fine-tuning of relaxation coefficients present in earlier models.« less

Parallel electron force balance and the L-H transition

DOE PAGES

Stoltzfus-Dueck, T.

2016-05-23

In one popular paradigm for the L-H transition, energy transfer to the mean flows directly depletes turbulence fluctuation energy, resulting in suppression of the turbulence and a corresponding transport bifurcation. To quantitatively evaluate this mechanism, one must remember that electron parallel force balance couples nonzonal velocity fluctuations with electron pressure fluctuations on rapid timescales, comparable with the electron transit time. For this reason, energy in the nonzonal velocity stays in a fairly fixed ratio to the free energy in electron density fluctuations, at least for frequency scales much slower than electron transit. Furthermore, in order for direct depletion of themore » energy in turbulent fluctuations to cause the L-H transition, energy transfer via Reynolds stress must therefore drain enough energy to significantly reduce the sum of the free energy in nonzonal velocities and electron pressure fluctuations. At low k⊥, the electron thermal free energy is much larger than the energy in nonzonal velocities, posing a stark challenge for this model of the L-H transition.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

D'Azevedo, Eduardo; Abbott, Stephen; Koskela, Tuomas

The XGC fusion gyrokinetic code combines state-of-the-art, portable computational and algorithmic technologies to enable complicated multiscale simulations of turbulence and transport dynamics in ITER edge plasma on the largest US open-science computer, the CRAY XK7 Titan, at its maximal heterogeneous capability, which have not been possible before due to a factor of over 10 shortage in the time-to-solution for less than 5 days of wall-clock time for one physics case. Frontier techniques such as nested OpenMP parallelism, adaptive parallel I/O, staging I/O and data reduction using dynamic and asynchronous applications interactions, dynamic repartitioning.

Method and apparatus for routing data in an inter-nodal communications lattice of a massively parallel computer system by dynamically adjusting local routing strategies

DOEpatents

Archer, Charles Jens; Musselman, Roy Glenn; Peters, Amanda; Pinnow, Kurt Walter; Swartz, Brent Allen; Wallenfelt, Brian Paul

2010-03-16

A massively parallel computer system contains an inter-nodal communications network of node-to-node links. Each node implements a respective routing strategy for routing data through the network, the routing strategies not necessarily being the same in every node. The routing strategies implemented in the nodes are dynamically adjusted during application execution to shift network workload as required. Preferably, adjustment of routing policies in selective nodes is performed at synchronization points. The network may be dynamically monitored, and routing strategies adjusted according to detected network conditions.

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

NASA Astrophysics Data System (ADS)

Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2008-02-01

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme has been designed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). Electronic wave functions are represented on a real-space grid, which is augmented with a coarse multigrid to accelerate the convergence of iterative solutions and with adaptive fine grids around atoms to accurately calculate ionic pseudopotentials. Spatial decomposition is employed to implement the hierarchical-grid DC-DFT algorithm on massively parallel computers. The largest benchmark tests include 11.8×106 -atom ( 1.04×1012 electronic degrees of freedom) calculation on 131 072 IBM BlueGene/L processors. The DC-DFT algorithm has well-defined parameters to control the data locality, with which the solutions converge rapidly. Also, the total energy is well conserved during the MD simulation. We perform first-principles MD simulations based on the DC-DFT algorithm, in which large system sizes bring in excellent agreement with x-ray scattering measurements for the pair-distribution function of liquid Rb and allow the description of low-frequency vibrational modes of graphene. The band gap of a CdSe nanorod calculated by the DC-DFT algorithm agrees well with the available conventional DFT results. With the DC-DFT algorithm, the band gap is calculated for larger system sizes until the result reaches the asymptotic value.

The determination of interplanetary magnetic field polarities around sector boundaries using E greater than 2 keV electrons

NASA Technical Reports Server (NTRS)

Kahler, S.; Lin, R. P.

1994-01-01

The determination of the polarities of interplanetary magnetic fields (whether the field direction is outward from or inward toward the sun) has been based on a comparison of observed field directions with the nominal Parker spiral angle. These polarities can be mapped back to the solar source field polarities. This technique fails when field directions deviate substantially from the Parker angle or when fields are substantially kinked. We introduce a simple new technique to determine the polarities of interplanetary fields using E greater than 2 keV interplanetary electrons which stream along field lines away from the sun. Those electrons usually show distinct unidirectional pitch-angle anisotropies either parallel or anti-parallel to the field. Since the electron flow direction is known to be outward from the sun, the anisotropies parallel to the field indicate outward-pointing, positive-polarity fields, and those anti-parallel indicate inward-pointing, negative-polarity fields. We use data from the UC Berkeley electron experiment on the International Sun Earth Explorer 3 (ISSE-3) spacecraft to compare the field polarities deduced from the electron data, Pe (outward or inward), with the polarities inferred from field directions, Pd, around two sector boundaries in 1979. We show examples of large (greater than 100 deg) changes in azimuthal field direction Phi over short (less than 1 hr) time scales, some with and some without reversals in Pe. The latter cases indicate that such large directional changes can occur in unipolar structures. On the other hand, we found an example of a change in Pe during which the rotation in Phi was less than 30 deg, indicating polarity changes in nearly unidirectional structures. The field directions are poor guides to the polarities in these cases.

Reliability and mass analysis of dynamic power conversion systems with parallel of standby redundancy

NASA Technical Reports Server (NTRS)

Juhasz, A. J.; Bloomfield, H. S.

1985-01-01

A combinatorial reliability approach is used to identify potential dynamic power conversion systems for space mission applications. A reliability and mass analysis is also performed, specifically for a 100 kWe nuclear Brayton power conversion system with parallel redundancy. Although this study is done for a reactor outlet temperature of 1100K, preliminary system mass estimates are also included for reactor outlet temperatures ranging up to 1500 K.

Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

PubMed Central

McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alán

2013-01-01

We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics. PMID:24062428

A Parallel, Multi-Scale Watershed-Hydrologic-Inundation Model with Adaptively Switching Mesh for Capturing Flooding and Lake Dynamics

NASA Astrophysics Data System (ADS)

Ji, X.; Shen, C.

2017-12-01

Flood inundation presents substantial societal hazards and also changes biogeochemistry for systems like the Amazon. It is often expensive to simulate high-resolution flood inundation and propagation in a long-term watershed-scale model. Due to the Courant-Friedrichs-Lewy (CFL) restriction, high resolution and large local flow velocity both demand prohibitively small time steps even for parallel codes. Here we develop a parallel surface-subsurface process-based model enhanced by multi-resolution meshes that are adaptively switched on or off. The high-resolution overland flow meshes are enabled only when the flood wave invades to floodplains. This model applies semi-implicit, semi-Lagrangian (SISL) scheme in solving dynamic wave equations, and with the assistant of the multi-mesh method, it also adaptively chooses the dynamic wave equation only in the area of deep inundation. Therefore, the model achieves a balance between accuracy and computational cost.

Crystal MD: The massively parallel molecular dynamics software for metal with BCC structure

NASA Astrophysics Data System (ADS)

Hu, Changjun; Bai, He; He, Xinfu; Zhang, Boyao; Nie, Ningming; Wang, Xianmeng; Ren, Yingwen

2017-02-01

Material irradiation effect is one of the most important keys to use nuclear power. However, the lack of high-throughput irradiation facility and knowledge of evolution process, lead to little understanding of the addressed issues. With the help of high-performance computing, we could make a further understanding of micro-level-material. In this paper, a new data structure is proposed for the massively parallel simulation of the evolution of metal materials under irradiation environment. Based on the proposed data structure, we developed the new molecular dynamics software named Crystal MD. The simulation with Crystal MD achieved over 90% parallel efficiency in test cases, and it takes more than 25% less memory on multi-core clusters than LAMMPS and IMD, which are two popular molecular dynamics simulation software. Using Crystal MD, a two trillion particles simulation has been performed on Tianhe-2 cluster.

Inflated speedups in parallel simulations via malloc()

NASA Technical Reports Server (NTRS)

Nicol, David M.

1990-01-01

Discrete-event simulation programs make heavy use of dynamic memory allocation in order to support simulation's very dynamic space requirements. When programming in C one is likely to use the malloc() routine. However, a parallel simulation which uses the standard Unix System V malloc() implementation may achieve an overly optimistic speedup, possibly superlinear. An alternate implementation provided on some (but not all systems) can avoid the speedup anomaly, but at the price of significantly reduced available free space. This is especially severe on most parallel architectures, which tend not to support virtual memory. It is shown how a simply implemented user-constructed interface to malloc() can both avoid artificially inflated speedups, and make efficient use of the dynamic memory space. The interface simply catches blocks on the basis of their size. The problem is demonstrated empirically, and the effectiveness of the solution is shown both empirically and analytically.

Xyce Parallel Electronic Simulator Users' Guide Version 6.8

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R.; Aadithya, Karthik Venkatraman; Mei, Ting

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been de- signed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel com- puting platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows onemore » to develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase$-$ a message passing parallel implementation $-$ which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows.« less

Storm Time Evolution of Outer Radiation Belt Relativistic Electrons by a Nearly Continuous Distribution of Chorus

NASA Astrophysics Data System (ADS)

Yang, Chang; Xiao, Fuliang; He, Yihua; Liu, Si; Zhou, Qinghua; Guo, Mingyue; Zhao, Wanli

2018-03-01

During the 13-14 November 2012 storm, Van Allen Probe A simultaneously observed a 10 h period of enhanced chorus (including quasi-parallel and oblique propagation components) and relativistic electron fluxes over a broad range of L = 3-6 and magnetic local time = 2-10 within a complete orbit cycle. By adopting a Gaussian fit to the observed wave spectra, we obtain the wave parameters and calculate the bounce-averaged diffusion coefficients. We solve the Fokker-Planck diffusion equation to simulate flux evolutions of relativistic (1.8-4.2 MeV) electrons during two intervals when Probe A passed the location L = 4.3 along its orbit. The simulating results show that chorus with combined quasi-parallel and oblique components can produce a more pronounced flux enhancement in the pitch angle range ˜45°-80°, consistent well with the observation. The current results provide the first evidence on how relativistic electron fluxes vary under the drive of almost continuously distributed chorus with both quasi-parallel and oblique components within a complete orbit of Van Allen Probe.

Stability improvement of a four cable-driven parallel manipulator using a center of mass balance system

NASA Astrophysics Data System (ADS)

Salafian, Iman; Stewart, Blake; Newman, Matthew; Zygielbaum, Arthur I.; Terry, Benjamin

2017-04-01

A four cable-driven parallel manipulator (CDPM), consisting of sophisticated spectrometers and imagers, is under development for use in acquiring phenotypic and environmental data over an acre-sized crop field. To obtain accurate and high quality data from the instruments, the end effector must be stable during sensing. One of the factors that reduces stability is the center of mass offset of the end effector, which can cause a pendulum effect or undesired tilt angle. The purpose of this work is to develop a system and method for balancing the center of mass of a 12th-scale CDPM to minimize vibration that can cause error in the acquired data. A simple method for balancing the end effector is needed to enable end users of the CDPM to arbitrarily add and remove sensors and imagers from the end effector as their experiments may require. A Center of Mass Balancing System (CMBS) is developed in this study which consists of an adjustable system of weights and a gimbal for tilt mitigation. An electronic circuit board including an orientation sensor, wireless data communication, and load cells was designed to validate the CMBS. To measure improvements gained by the CMBS, several static and dynamic experiments are carried out. In the experiments, the dynamic vibrations due to the translational motion and static orientation were measured with and without CMBS use. The results show that the CMBS system improves the stability of the end-effector by decreasing vibration and static tilt angle.

Electron doping evolution of the magnetic excitations in NaFe 1-xCo xAs

DOE PAGES

Carr, Scott V.; Zhang, Chenglin; Song, Yu; ...

2016-06-13

We use time-of-flight (TOF) inelastic neutron scattering (INS) spectroscopy to investigate the doping dependence of magnetic excitations across the phase diagram of NaFe 1-xCo xAs with x = 0, 0.0175, 0.0215, 0.05, and 0.11. The effect of electron-doping by partially substituting Fe by Co is to form resonances that couple with superconductivity, broaden and suppress low energy (E 80 meV) spin excitations compared with spin waves in undoped NaFeAs. However, high energy (E > 80 meV) spin excitations are weakly Co-doping dependent. Integration of the local spin dynamic susceptibility "(!) of NaFe 1-xCo xAs reveals a total fluctuating moment ofmore » 3.6 μ2 B/Fe and a small but systematic reduction with electron doping. The presence of a large spin gap in the Cooverdoped nonsuperconducting NaFe0.89Co0.11As suggests that Fermi surface nesting is responsible for low-energy spin excitations. These results parallel Ni-doping evolution of spin excitations in BaFe 2-xNi xAs 2, confirming the notion that low-energy spin excitations coupling with itinerant electrons are important for superconductivity, while weakly doping dependent high-energy spin excitations result from localized moments.« less

Alfvén Waves and the Aurora (Hannes Alfvén Medal Lecture)

NASA Astrophysics Data System (ADS)

Lysak, Robert

2015-04-01

The most compelling visual evidence of plasma processes in the magnetosphere of Earth as well as the other magnetized planets is the aurora. Over 40 years of research have indicated that the aurora is a consequence of the acceleration of charged particles toward the neutral atmosphere, where the excitation of neutral atoms and their subsequent relaxation to the ground state produces the auroral light. Much of this acceleration can be described by acceleration in a quasi-static electric field parallel to the geomagnetic field, producing nearly monoenergetic beams of electrons. While a variety of quasi-static models to describe such parallel electric fields have been developed, the dynamics of how these fields evolve is still an open question. Satellite measurements have indicated that a primary source of energy to support these fields is the Poynting flux associated with shear Alfvén waves propagating along auroral field lines. These Alfvén waves are generated in the magnetosphere and reflect from the ionosphere. On closed field lines, Alfvén waves bouncing between conjugate ionospheres produce field line resonances that have be observed both in space and by ground magnetometers. However, some auroral emissions do not follow this scenario. In these cases, the accelerated electrons are observed to have a broad energy spectrum, rather than a monoenergetic peak. Such a spectrum is suggestive of a time-dependent acceleration process that operates on a time scale of a few seconds, comparable to the electron transit time across the acceleration region. While field line resonances have a time scale on the order of minutes, waves with periods of a few seconds can be produced by partial reflections in the Ionospheric Alfvén Resonator, a resonant cavity formed by the rapid decrease of the plasma density and increase of the Alfvén speed above the ionosphere. In order to develop a parallel electric field that can accelerate auroral particles, these Alfvén waves must develop small spatial scales, where MHD theory breaks down. In this regime, the waves are called kinetic Alfvén waves. These small scales can be produced most simply be phase mixing, although ionospheric feedback and nonlinear effects may also be important. Since kinetic Alfvén waves require perpendicular wavelengths the order of a few kilometers, this model also provides a natural explanation of the narrow scales of discrete auroral arcs. These interactions between magnetosphere and ionosphere and the development of parallel electric fields have been described by means of numerical simulations that serve to illustrate these complex processes.

Stage-by-Stage and Parallel Flow Path Compressor Modeling for a Variable Cycle Engine, NASA Advanced Air Vehicles Program - Commercial Supersonic Technology Project - AeroServoElasticity

NASA Technical Reports Server (NTRS)

Kopasakis, George; Connolly, Joseph W.; Cheng, Larry

2015-01-01

This paper covers the development of stage-by-stage and parallel flow path compressor modeling approaches for a Variable Cycle Engine. The stage-by-stage compressor modeling approach is an extension of a technique for lumped volume dynamics and performance characteristic modeling. It was developed to improve the accuracy of axial compressor dynamics over lumped volume dynamics modeling. The stage-by-stage compressor model presented here is formulated into a parallel flow path model that includes both axial and rotational dynamics. This is done to enable the study of compressor and propulsion system dynamic performance under flow distortion conditions. The approaches utilized here are generic and should be applicable for the modeling of any axial flow compressor design accurate time domain simulations. The objective of this work is as follows. Given the parameters describing the conditions of atmospheric disturbances, and utilizing the derived formulations, directly compute the transfer function poles and zeros describing these disturbances for acoustic velocity, temperature, pressure, and density. Time domain simulations of representative atmospheric turbulence can then be developed by utilizing these computed transfer functions together with the disturbance frequencies of interest.

Xyce parallel electronic simulator reference guide, version 6.1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R; Mei, Ting; Russo, Thomas V.

2014-03-01

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide [1] . The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide [1] .

Formation of Electrostatic Potential Drops in the Auroral Zone

NASA Technical Reports Server (NTRS)

Schriver, D.; Ashour-Abdalla, M.; Richard, R. L.

2001-01-01

In order to examine the self-consistent formation of large-scale quasi-static parallel electric fields in the auroral zone on a micro/meso scale, a particle in cell simulation has been developed. The code resolves electron Debye length scales so that electron micro-processes are included and a variable grid scheme is used such that the overall length scale of the simulation is of the order of an Earth radii along the magnetic field. The simulation is electrostatic and includes the magnetic mirror force, as well as two types of plasmas, a cold dense ionospheric plasma and a warm tenuous magnetospheric plasma. In order to study the formation of parallel electric fields in the auroral zone, different magnetospheric ion and electron inflow boundary conditions are used to drive the system. It has been found that for conditions in the primary (upward) current region an upward directed quasi-static electric field can form across the system due to magnetic mirroring of the magnetospheric ions and electrons at different altitudes. For conditions in the return (downward) current region it is shown that a quasi-static parallel electric field in the opposite sense of that in the primary current region is formed, i.e., the parallel electric field is directed earthward. The conditions for how these different electric fields can be formed are discussed using satellite observations and numerical simulations.

Generation of Highly Oblique Lower Band Chorus Via Nonlinear Three-Wave Resonance

DOE PAGES

Fu, Xiangrong; Gary, Stephen Peter; Reeves, Geoffrey D.; ...

2017-09-05

Chorus in the inner magnetosphere has been observed frequently at geomagnetically active times, typically exhibiting a two-band structure with a quasi-parallel lower band and an upper band with a broad range of wave normal angles. But recent observations by Van Allen Probes confirm another type of lower band chorus, which has a large wave normal angle close to the resonance cone angle. It has been proposed that these waves could be generated by a low-energy beam-like electron component or by temperature anisotropy of keV electrons in the presence of a low-energy plateau-like electron component. This paper, however, presents an alternativemore » mechanism for generation of this highly oblique lower band chorus. Through a nonlinear three-wave resonance, a quasi-parallel lower band chorus wave can interact with a mildly oblique upper band chorus wave, producing a highly oblique quasi-electrostatic lower band chorus wave. This theoretical analysis is confirmed by 2-D electromagnetic particle-in-cell simulations. Furthermore, as the newly generated waves propagate away from the equator, their wave normal angle can further increase and they are able to scatter low-energy electrons to form a plateau-like structure in the parallel velocity distribution. As a result, the three-wave resonance mechanism may also explain the generation of quasi-parallel upper band chorus which has also been observed in the magnetosphere.« less

Analysis of auroral particle fluxes

NASA Technical Reports Server (NTRS)

Chappell, C. R.

1972-01-01

The physical processes which describe the interaction of auroral electrons with the atmosphere appear to be more complex than just the Coulomb scattering of the incident primary electrons with a subsequent loss of energy. The comparison of the measured backscattered electron spectra with spectra predicted using a theoretical scattering calculation has led to a discrepancy for energies below about 1 to 2 keV. It was found that the very high ratio (100%) of backscattered to incident fluxes for these energies could be most reasonably explained by a parallel downward-directed electric field which prevents these lower energy electrons from entering the atmospheric scattering region. This parallel field with potential drop of about 1 keV is thought to have its origin in waveparticle interactions in the turbulent auroral ionosphere.

Modelling excitonic-energy transfer in light-harvesting complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kramer, Tobias; Kreisbeck, Christoph

The theoretical and experimental study of energy transfer in photosynthesis has revealed an interesting transport regime, which lies at the borderline between classical transport dynamics and quantum-mechanical interference effects. Dissipation is caused by the coupling of electronic degrees of freedom to vibrational modes and leads to a directional energy transfer from the antenna complex to the target reaction-center. The dissipative driving is robust and does not rely on fine-tuning of specific vibrational modes. For the parameter regime encountered in the biological systems new theoretical tools are required to directly compare theoretical results with experimental spectroscopy data. The calculations require tomore » utilize massively parallel graphics processor units (GPUs) for efficient and exact computations.« less

Representing motion in a static image: constraints and parallels in art, science, and popular culture.

PubMed

Cutting, James E

2002-01-01

Representing motion in a picture is a challenge to artists, scientists, and all other imagemakers. Moreover, it presents a problem that will not go away with electronic and digital media, because often the pedagogical purpose of the representation of motion is more important than the motion itself. All satisfactory solutions evoke motion-for example, dynamic balance (or broken symmetry), stroboscopic sequences, affine shear (or forward lean), and photographic blur-but they also typically sacrifice the accuracy of the motion represented, a solution often unsuitable for science. Vector representations superimposed on static images allow for accuracy, but are not applicable to all situations. Workable solutions are almost certainly case specific and subject to continual evolution through exploration by imagemakers.

Mechanism for Si–Si Bond Rupture in Single Molecule Junctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Haixing; Kim, Nathaniel T.; Su, Timothy A.

The stability of chemical bonds can be studied experimentally by rupturing single molecule junctions under applied voltage. Here, we compare voltage-induced bond rupture in two Si–Si backbones: one has no alternate conductive pathway whereas the other contains an additional naphthyl pathway in parallel to the Si–Si bond. We show that in contrast to the first system, the second can conduct through the naphthyl group when the Si–Si bond is ruptured using an applied voltage. We investigate this voltage induced Si–Si bond rupture by ab initio density functional theory calculations and molecular dynamics simulations that ultimately demonstrate that the excitation ofmore » molecular vibrational modes by tunneling electrons leads to homolytic Si–Si bond rupture.« less

Mechanism for Si-Si Bond Rupture in Single Molecule Junctions.

PubMed

Li, Haixing; Kim, Nathaniel T; Su, Timothy A; Steigerwald, Michael L; Nuckolls, Colin; Darancet, Pierre; Leighton, James L; Venkataraman, Latha

2016-12-14

The stability of chemical bonds can be studied experimentally by rupturing single molecule junctions under applied voltage. Here, we compare voltage-induced bond rupture in two Si-Si backbones: one has no alternate conductive pathway whereas the other contains an additional naphthyl pathway in parallel to the Si-Si bond. We show that in contrast to the first system, the second can conduct through the naphthyl group when the Si-Si bond is ruptured using an applied voltage. We investigate this voltage induced Si-Si bond rupture by ab initio density functional theory calculations and molecular dynamics simulations that ultimately demonstrate that the excitation of molecular vibrational modes by tunneling electrons leads to homolytic Si-Si bond rupture.

Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Banerjee, Tanmoy, E-mail: tbanerjee@phys.buruniv.ac.in; Paul, Bishwajit; Sarkar, B. C.

2014-03-15

We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strengthmore » the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.« less

Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system.

PubMed

Banerjee, Tanmoy; Paul, Bishwajit; Sarkar, B C

2014-03-01

We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strength the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.

Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system

NASA Astrophysics Data System (ADS)

Banerjee, Tanmoy; Paul, Bishwajit; Sarkar, B. C.

2014-03-01

We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strength the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.

Strong Electron Self-Cooling in the Cold-Electron Bolometers Designed for CMB Measurements

NASA Astrophysics Data System (ADS)

Kuzmin, L. S.; Pankratov, A. L.; Gordeeva, A. V.; Zbrozhek, V. O.; Revin, L. S.; Shamporov, V. A.; Masi, S.; de Bernardis, P.

2018-03-01

We have realized cold-electron bolometers (CEB) with direct electron self-cooling of the nanoabsorber by SIN (Superconductor-Insulator-Normal metal) tunnel junctions. This electron self-cooling acts as a strong negative electrothermal feedback, improving noise and dynamic properties. Due to this cooling the photon-noise-limited operation of CEBs was realized in array of bolometers developed for the 345 GHz channel of the OLIMPO Balloon Telescope in the power range from 10 pW to 20 pW at phonon temperature Tph =310 mK. The negative electrothermal feedback in CEB is analogous to TES but instead of artificial heating we use cooling of the absorber. The high efficiency of the electron self-cooling to Te =100 mK without power load and to Te=160 mK under power load is achieved by: - a very small volume of the nanoabsorber (0.02 μm3) and a large area of the SIN tunnel junctions, - effective removal of hot quasiparticles by arranging double stock at both sides of the junctions and close position of the normal metal traps, - self-protection of the 2D array of CEBs against interferences by dividing them between N series CEBs (for voltage interferences) and M parallel CEBs (for current interferences), - suppression of Andreev reflection by a thin layer of Fe in the AlFe absorber. As a result even under high power load the CEBs are working at electron temperature Te less than Tph . To our knowledge, there is no analogue in the bolometers technology in the world for bolometers working at electron temperature colder than phonon temperature.

Controllable spin polarization and spin filtering in a zigzag silicene nanoribbon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Farokhnezhad, Mohsen, E-mail: Mohsen-farokhnezhad@physics.iust.ac.ir; Esmaeilzadeh, Mahdi, E-mail: mahdi@iust.ac.ir; Pournaghavi, Nezhat

2015-05-07

Using non-equilibrium Green's function, we study the spin-dependent electron transport properties in a zigzag silicene nanoribbon. To produce and control spin polarization, it is assumed that two ferromagnetic strips are deposited on the both edges of the silicene nanoribbon and an electric field is perpendicularly applied to the nanoribbon plane. The spin polarization is studied for both parallel and anti-parallel configurations of exchange magnetic fields induced by the ferromagnetic strips. We find that complete spin polarization can take place in the presence of perpendicular electric field for anti-parallel configuration and the nanoribbon can work as a perfect spin filter. Themore » spin direction of transmitted electrons can be easily changed from up to down and vice versa by reversing the electric field direction. For parallel configuration, perfect spin filtering can occur even in the absence of electric field. In this case, the spin direction can be changed by changing the electron energy. Finally, we investigate the effects of nonmagnetic Anderson disorder on spin dependent conductance and find that the perfect spin filtering properties of nanoribbon are destroyed by strong disorder, but the nanoribbon retains these properties in the presence of weak disorder.« less

Parallel-Processing Test Bed For Simulation Software

NASA Technical Reports Server (NTRS)

Blech, Richard; Cole, Gary; Townsend, Scott

1996-01-01

Second-generation Hypercluster computing system is multiprocessor test bed for research on parallel algorithms for simulation in fluid dynamics, electromagnetics, chemistry, and other fields with large computational requirements but relatively low input/output requirements. Built from standard, off-shelf hardware readily upgraded as improved technology becomes available. System used for experiments with such parallel-processing concepts as message-passing algorithms, debugging software tools, and computational steering. First-generation Hypercluster system described in "Hypercluster Parallel Processor" (LEW-15283).

A dosimetry study comparing NCS report-5, IAEA TRS-381, AAPM TG-51 and IAEA TRS-398 in three clinical electron beam energies

NASA Astrophysics Data System (ADS)

Palmans, Hugo; Nafaa, Laila; de Patoul, Nathalie; Denis, Jean-Marc; Tomsej, Milan; Vynckier, Stefaan

2003-05-01

New codes of practice for reference dosimetry in clinical high-energy photon and electron beams have been published recently, to replace the air kerma based codes of practice that have determined the dosimetry of these beams for the past twenty years. In the present work, we compared dosimetry based on the two most widespread absorbed dose based recommendations (AAPM TG-51 and IAEA TRS-398) with two air kerma based recommendations (NCS report-5 and IAEA TRS-381). Measurements were performed in three clinical electron beam energies using two NE2571-type cylindrical chambers, two Markus-type plane-parallel chambers and two NACP-02-type plane-parallel chambers. Dosimetry based on direct calibrations of all chambers in 60Co was investigated, as well as dosimetry based on cross-calibrations of plane-parallel chambers against a cylindrical chamber in a high-energy electron beam. Furthermore, 60Co perturbation factors for plane-parallel chambers were derived. It is shown that the use of 60Co calibration factors could result in deviations of more than 2% for plane-parallel chambers between the old and new codes of practice, whereas the use of cross-calibration factors, which is the first recommendation in the new codes, reduces the differences to less than 0.8% for all situations investigated here. The results thus show that neither the chamber-to-chamber variations, nor the obtained absolute dose values are significantly altered by changing from air kerma based dosimetry to absorbed dose based dosimetry when using calibration factors obtained from the Laboratory for Standard Dosimetry, Ghent, Belgium. The values of the 60Co perturbation factor for plane-parallel chambers (katt . km for the air kerma based and pwall for the absorbed dose based codes of practice) that are obtained from comparing the results based on 60Co calibrations and cross-calibrations are within the experimental uncertainties in agreement with the results from other investigators.

Comparison of the IAEA TRS-398 and AAPM TG-51 absorbed dose to water protocols in the dosimetry of high-energy photon and electron beams

NASA Astrophysics Data System (ADS)

Saiful Huq, M.; Andreo, Pedro; Song, Haijun

2001-11-01

The International Atomic Energy Agency (IAEA TRS-398) and the American Association of Physicists in Medicine (AAPM TG-51) have published new protocols for the calibration of radiotherapy beams. These protocols are based on the use of an ionization chamber calibrated in terms of absorbed dose to water in a standards laboratory's reference quality beam. This paper compares the recommendations of the two protocols in two ways: (i) by analysing in detail the differences in the basic data included in the two protocols for photon and electron beam dosimetry and (ii) by performing measurements in clinical photon and electron beams and determining the absorbed dose to water following the recommendations of the two protocols. Measurements were made with two Farmer-type ionization chambers and three plane-parallel ionization chamber types in 6, 18 and 25 MV photon beams and 6, 8, 10, 12, 15 and 18 MeV electron beams. The Farmer-type chambers used were NE 2571 and PTW 30001, and the plane-parallel chambers were a Scanditronix-Wellhöfer NACP and Roos, and a PTW Markus chamber. For photon beams, the measured ratios TG-51/TRS-398 of absorbed dose to water Dw ranged between 0.997 and 1.001, with a mean value of 0.999. The ratios for the beam quality correction factors kQ were found to agree to within about +/-0.2% despite significant differences in the method of beam quality specification for photon beams and in the basic data entering into kQ. For electron beams, dose measurements were made using direct ND,w calibrations of cylindrical and plane-parallel chambers in a 60Co gamma-ray beam, as well as cross-calibrations of plane-parallel chambers in a high-energy electron beam. For the direct ND,w calibrations the ratios TG-51/TRS-398 of absorbed dose to water Dw were found to lie between 0.994 and 1.018 depending upon the chamber and electron beam energy used, with mean values of 0.996, 1.006, and 1.017, respectively, for the cylindrical, well-guarded and not well-guarded plane-parallel chambers. The Dw ratios measured for the cross-calibration procedures varied between 0.993 and 0.997. The largest discrepancies for electron beams between the two protocols arise from the use of different data for the perturbation correction factors pwall and pdis of cylindrical and plane-parallel chambers, all in 60Co. A detailed analysis of the reasons for the discrepancies is made which includes comparing the formalisms, correction factors and the quantities in the two protocols.

Ultrafast Study of Dynamic Exchange Coupling in Ferromagnet/Oxide/Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Ou, Yu-Sheng

Spintronics is the area of research that aims at utilizing the quantum mechanical spin degree of freedom of electrons in solid-state materials for information processing and data storage application. Since the discovery of the giant magnetoresistance, the field of spintronics has attracted lots of attention for its numerous potential advantages over contemporary electronics, such as less power consumption, high integration density and non-volatility. The realization of a spin battery, defined by the ability to create spin current without associated charge current, has been a long-standing goal in the field of spintronics. The demonstration of pure spin current in ferromagnet/nonmagnetic material hybrid structures by ferromagnetic resonance spin pumping has defined a thrilling direction for this field. As such, this dissertation targets at exploring the spin and magnetization dynamics in ferromagnet/oxide/semiconductor heterostructures (Fe/MgO/GaAs) using time-resolved optical pump-probe spectroscopy with the long-range goal of understanding the fundamentals of FMR-driven spin pumping. Fe/GaAs heterostructures are complex systems that contain multiple spin species, including paramagnetic spins (GaAs electrons), nuclear spins (Ga and As nuclei) and ferromagnetic spins (Fe). Optical pump-probe studies on their interplay have revealed a number of novel phenomena that has not been explored before. As such they will be the major focus of this dissertation. First, I will discuss the effect of interfacial exchange coupling on the GaAs free-carrier spin relaxation. Temperature- and field-dependent spin-resolved pump-probe studies reveal a strong correlation of the electron spin relaxation with carrier freeze-out, in quantitative agreement with a theoretical interpretation that at low temperatures the free-carrier spin lifetime is dominated by inhomogeneity in the local hyperfine field due to carrier localization. Second, we investigate the impact of tunnel barrier thickness on GaAs electron spin dynamics in Fe/MgO/GaAs heterostructures. Comparison of the Larmor frequency between samples with thick and thin MgO barriers reveals a four-fold variation in exchange coupling strength, and investigation of the spin lifetimes argues that inhomogeneity in the local hyperfine field dominates free-carrier spin relaxation across the entire range of barrier thickness. These results provide additional evidence to support the theory of hyperfine-dominated spin relaxation in GaAs. Third, we investigated the origin and dynamics of an emergent spin population by pump power and magnetic field dependent spin-resolved pump-probe studies. Power dependent study confirms its origin to be filling of electronic states in GaAs, and further field dependent studies reveal the impact of contact hyperfine coupling on the dynamics of electron spins occupying distinct electronic states. Beyond above works, we also pursue optical detection of dynamic spin pumping in Fe/MgO/GaAs heterostructures in parallel. I will discuss the development and progress that we have made toward this goal. This project can be simply divided into two phases. In the first phase, we focused on microwave excitation and optical detection of spin pumping. In the second phase, we focused on all-optical excitation and detection of spin pumping. A number of measurement strategies have been developed and executed in both stages to hunt for a spin pumping signal. I will discuss the preliminary data based upon them.

An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes

NASA Astrophysics Data System (ADS)

Goedecker, Stefan; Boulet, Mireille; Deutsch, Thierry

2003-08-01

Three-dimensional Fast Fourier Transforms (FFTs) are the main computational task in plane wave electronic structure calculations. Obtaining a high performance on a large numbers of processors is non-trivial on the latest generation of parallel computers that consist of nodes made up of a shared memory multiprocessors. A non-dogmatic method for obtaining high performance for such 3-dim FFTs in a combined MPI/OpenMP programming paradigm will be presented. Exploiting the peculiarities of plane wave electronic structure calculations, speedups of up to 160 and speeds of up to 130 Gflops were obtained on 256 processors.

Symplectic molecular dynamics simulations on specially designed parallel computers.

PubMed

Borstnik, Urban; Janezic, Dusanka

2005-01-01

We have developed a computer program for molecular dynamics (MD) simulation that implements the Split Integration Symplectic Method (SISM) and is designed to run on specialized parallel computers. The MD integration is performed by the SISM, which analytically treats high-frequency vibrational motion and thus enables the use of longer simulation time steps. The low-frequency motion is treated numerically on specially designed parallel computers, which decreases the computational time of each simulation time step. The combination of these approaches means that less time is required and fewer steps are needed and so enables fast MD simulations. We study the computational performance of MD simulation of molecular systems on specialized computers and provide a comparison to standard personal computers. The combination of the SISM with two specialized parallel computers is an effective way to increase the speed of MD simulations up to 16-fold over a single PC processor.

Parallelization of implicit finite difference schemes in computational fluid dynamics

NASA Technical Reports Server (NTRS)

Decker, Naomi H.; Naik, Vijay K.; Nicoules, Michel

1990-01-01

Implicit finite difference schemes are often the preferred numerical schemes in computational fluid dynamics, requiring less stringent stability bounds than the explicit schemes. Each iteration in an implicit scheme involves global data dependencies in the form of second and higher order recurrences. Efficient parallel implementations of such iterative methods are considerably more difficult and non-intuitive. The parallelization of the implicit schemes that are used for solving the Euler and the thin layer Navier-Stokes equations and that require inversions of large linear systems in the form of block tri-diagonal and/or block penta-diagonal matrices is discussed. Three-dimensional cases are emphasized and schemes that minimize the total execution time are presented. Partitioning and scheduling schemes for alleviating the effects of the global data dependencies are described. An analysis of the communication and the computation aspects of these methods is presented. The effect of the boundary conditions on the parallel schemes is also discussed.

Visualizing Parallel Computer System Performance

NASA Technical Reports Server (NTRS)

Malony, Allen D.; Reed, Daniel A.

1988-01-01

Parallel computer systems are among the most complex of man's creations, making satisfactory performance characterization difficult. Despite this complexity, there are strong, indeed, almost irresistible, incentives to quantify parallel system performance using a single metric. The fallacy lies in succumbing to such temptations. A complete performance characterization requires not only an analysis of the system's constituent levels, it also requires both static and dynamic characterizations. Static or average behavior analysis may mask transients that dramatically alter system performance. Although the human visual system is remarkedly adept at interpreting and identifying anomalies in false color data, the importance of dynamic, visual scientific data presentation has only recently been recognized Large, complex parallel system pose equally vexing performance interpretation problems. Data from hardware and software performance monitors must be presented in ways that emphasize important events while eluding irrelevant details. Design approaches and tools for performance visualization are the subject of this paper.

The Auroral Field-aligned Acceleration - Cluster Results

NASA Astrophysics Data System (ADS)

Vaivads, A.; Cluster Auroral Team

The four Cluster satellites cross the auroral field lines at altitudes well above most of acceleration region. Thus, the orbit is appropriate for studies of the generator side of this region. We consider the energy transport towards the acceleration region and different mechanisms for generating the potential drop. Using data from Cluster we can also for the first time study the dynamics of the generator on a minute scale. We present data from a few auroral field crossings where Cluster are in conjunction with DMSP satellites. We use electric and magnetic field data to estimate electrostatic po- tential along the satellite orbit, Poynting flux as well as the presence of plasma waves. These we can compare with data from particle and wave instruments on Cluster and on low latitude satellites to try to make a consistent picture of the acceleration region formation in these cases. Preliminary results show close agreement both between in- tegrated potential values at Cluster and electron peak energies at DMSP as well as close agreement between the integrated Poynting flux values at Cluster and the elec- tron energy flux at DMSP. At the end we draw a parallels between auroral electron acceleration and electron acceleration at the magnetopause.

Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. II. In situ transmission electron microscopy study of deformation mechanism change of a Zr-2.5Nb alloy upon heavy ion irradiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Fei; Daymond, Mark R., E-mail: mark.daymond@queensu.ca; Yao, Zhongwen

2015-03-14

The effect of heavy-ion irradiation on deformation mechanisms of a Zr-2.5Nb alloy was investigated by using the in situ transmission electron microscopy deformation technique. The gliding behavior of prismatic 〈a〉 dislocations has been dynamically observed before and after irradiation at room temperature and 300 °C. Irradiation induced loops were shown to strongly pin the gliding dislocations. Unpinning occurred while loops were incorporated into or eliminated by 〈a〉 dislocations. In the irradiated sample, loop depleted areas with a boundary parallel to the basal plane trace were found by post-mortem observation after room temperature deformation, supporting the possibility of basal channel formation inmore » bulk neutron irradiated samples. Strong activity of pyramidal slip was also observed at both temperatures, which might be another important mechanism to induce plastic instability in irradiated zirconium alloys. Finally, (011{sup ¯}1)〈01{sup ¯}12〉 twinning was identified in the irradiated sample deformed at 300 °C.« less

Deformation mechanism study of a hot rolled Zr-2.5Nb alloy by transmission electron microscopy. II. In situ transmission electron microscopy study of deformation mechanism change of a Zr-2.5Nb alloy upon heavy ion irradiation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Long, Fei; Daymond, Mark R.; Yao, Zhongwen

2015-03-14

The effect of heavy-ion irradiation on deformation mechanisms of a Zr-2.5Nb alloy was investigated by using the in situ transmission electron microscopy deformation technique. The gliding behavior of prismatic < a > dislocations has been dynamically observed before and after irradiation at room temperature and 300 degrees C. Irradiation induced loops were shown to strongly pin the gliding dislocations. Unpinning occurred while loops were incorporated into or eliminated by < a > dislocations. In the irradiated sample, loop depleted areas with a boundary parallel to the basal plane trace were found by post-mortem observation after room temperature deformation, supporting themore » possibility of basal channel formation in bulk neutron irradiated samples. Strong activity of pyramidal slip was also observed at both temperatures, which might be another important mechanism to induce plastic instability in irradiated zirconium alloys. Finally, {01 (1) over bar1}< 0 (1) over bar 12 > twinning was identified in the irradiated sample deformed at 300 degrees C.« less

Hydrodynamic electron flow in a Weyl semimetal slab: Role of Chern-Simons terms

NASA Astrophysics Data System (ADS)

Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.; Sukhachov, P. O.

2018-05-01

The hydrodynamic flow of the chiral electron fluid in a Weyl semimetal slab of finite thickness is studied by using the consistent hydrodynamic theory. The latter includes viscous, anomalous, and vortical effects, as well as accounts for dynamical electromagnetism. The energy and momentum separations between the Weyl nodes are taken into account via the topological Chern-Simons contributions in the electric current and charge densities in Maxwell's equations. When an external electric field is applied parallel to the slab, it is found that the electron fluid velocity has a nonuniform profile determined by the viscosity and the no-slip boundary conditions. Most remarkably, the fluid velocity field develops a nonzero component across the slab that gradually dissipates when approaching the surfaces. This abnormal component of the flow arises due to the anomalous Hall voltage induced by the topological Chern-Simons current. Another signature feature of the hydrodynamics in Weyl semimetals is a strong modification of the anomalous Hall current along the slab in the direction perpendicular to the applied electric field. Additionally, it is found that the topological current induces an electric potential difference between the surfaces of the slab that is strongly affected by the hydrodynamic flow.

High-harmonic generation from an atomically thin semiconductor [Observation of high harmonics from an atomically thin semiconductor

DOE PAGES

Liu, Hanzhe; Li, Yilei; You, Yong Sing; ...

2016-11-14

High-harmonic generation (HHG) in bulk solids permits the exploration of materials in a new regime of strong fields and attosecond timescales. The generation process has been discussed in the context of strongly driven electron dynamics in single-particle bands. Two-dimensional materials exhibit distinctive electronic properties compared to the bulk that could significantly modify the HHG process, including different symmetries, access to individual valleys and enhanced many-body interactions. Here we demonstrate non-perturbative HHG from a monolayer MoS 2 crystal, with even and odd harmonics extending to the 13th order. The even orders are predominantly polarized perpendicular to the pump and are compatiblemore » with the anomalous transverse intraband current arising from the material’s Berry curvature, while the weak parallel component suggests the importance of interband transitions. The odd harmonics exhibit a significant enhancement in efficiency per layer compared to the bulk, which is attributed to correlation effects. In conclusion, the combination of strong many-body Coulomb interactions and widely tunable electronic properties in two-dimensional materials offers a new platform for attosecond physics.« less

MITHRA 1.0: A full-wave simulation tool for free electron lasers

NASA Astrophysics Data System (ADS)

Fallahi, Arya; Yahaghi, Alireza; Kärtner, Franz X.

2018-07-01

Free Electron Lasers (FELs) are a solution for providing intense, coherent and bright radiation in the hard X-ray regime. Due to the low wall-plug efficiency of FEL facilities, it is crucial and additionally very useful to develop complete and accurate simulation tools for better optimizing a FEL interaction. The highly sophisticated dynamics involved in a FEL process was the main obstacle hindering the development of general simulation tools for this problem. We present a numerical algorithm based on finite difference time domain/Particle in cell (FDTD/PIC) in a Lorentz boosted coordinate system which is able to fulfill a full-wave simulation of a FEL process. The developed software offers a suitable tool for the analysis of FEL interactions without considering any of the usual approximations. A coordinate transformation to bunch rest frame makes the very different length scales of bunch size, optical wavelengths and the undulator period transform to values with the same order. Consequently, FDTD/PIC simulations in conjunction with efficient parallelization techniques make the full-wave simulation feasible using the available computational resources. Several examples of free electron lasers are analyzed using the developed software, the results are benchmarked based on standard FEL codes and discussed in detail.

Computer Science Techniques Applied to Parallel Atomistic Simulation

NASA Astrophysics Data System (ADS)

Nakano, Aiichiro

1998-03-01

Recent developments in parallel processing technology and multiresolution numerical algorithms have established large-scale molecular dynamics (MD) simulations as a new research mode for studying materials phenomena such as fracture. However, this requires large system sizes and long simulated times. We have developed: i) Space-time multiresolution schemes; ii) fuzzy-clustering approach to hierarchical dynamics; iii) wavelet-based adaptive curvilinear-coordinate load balancing; iv) multilevel preconditioned conjugate gradient method; and v) spacefilling-curve-based data compression for parallel I/O. Using these techniques, million-atom parallel MD simulations are performed for the oxidation dynamics of nanocrystalline Al. The simulations take into account the effect of dynamic charge transfer between Al and O using the electronegativity equalization scheme. The resulting long-range Coulomb interaction is calculated efficiently with the fast multipole method. Results for temperature and charge distributions, residual stresses, bond lengths and bond angles, and diffusivities of Al and O will be presented. The oxidation of nanocrystalline Al is elucidated through immersive visualization in virtual environments. A unique dual-degree education program at Louisiana State University will also be discussed in which students can obtain a Ph.D. in Physics & Astronomy and a M.S. from the Department of Computer Science in five years. This program fosters interdisciplinary research activities for interfacing High Performance Computing and Communications with large-scale atomistic simulations of advanced materials. This work was supported by NSF (CAREER Program), ARO, PRF, and Louisiana LEQSF.

Electromagnetic cyclotron-loss-cone instability associated with weakly relativistic electrons

NASA Technical Reports Server (NTRS)

Wong, H. K.; Wu, C. S.; Ke, F. J.; Schneider, R. S.; Ziebell, L. F.

1982-01-01

The amplification of fast extraordinary mode waves at frequencies very close to the electron cyclotron frequency, due to the presence of a population of energetic electrons with a loss-cone type distribution, is studied. Low-energy background electrons are included in the analysis. Two types of loss-cone distribution functions are considered, and it is found that the maximum growth rates for both distribution functions are of the same order of magnitude. When the thermal effects of the energetic electrons are included in the dispersion equation, the real frequencies of the waves are lower than those obtained by using the cold plasma approximation. This effect tends to enhance the growth rate. An idealized case including a parallel electric field such that the distribution function of the trapped energetic electrons is modified is also considered. It is assumed that the parallel electric field can remove the low-energy background electrons away from the source region of radiation. Both these effects increase the growth rate.

Parallel Programming Strategies for Irregular Adaptive Applications

NASA Technical Reports Server (NTRS)

Biswas, Rupak; Biegel, Bryan (Technical Monitor)

2001-01-01

Achieving scalable performance for dynamic irregular applications is eminently challenging. Traditional message-passing approaches have been making steady progress towards this goal; however, they suffer from complex implementation requirements. The use of a global address space greatly simplifies the programming task, but can degrade the performance for such computations. In this work, we examine two typical irregular adaptive applications, Dynamic Remeshing and N-Body, under competing programming methodologies and across various parallel architectures. The Dynamic Remeshing application simulates flow over an airfoil, and refines localized regions of the underlying unstructured mesh. The N-Body experiment models two neighboring Plummer galaxies that are about to undergo a merger. Both problems demonstrate dramatic changes in processor workloads and interprocessor communication with time; thus, dynamic load balancing is a required component.

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, Shunsuke A.; Taniguchi, Yasutaka; Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435

2015-12-14

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functionalmore » which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.« less

P-HARP: A parallel dynamic spectral partitioner

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sohn, A.; Biswas, R.; Simon, H.D.

1997-05-01

Partitioning unstructured graphs is central to the parallel solution of problems in computational science and engineering. The authors have introduced earlier the sequential version of an inertial spectral partitioner called HARP which maintains the quality of recursive spectral bisection (RSB) while forming the partitions an order of magnitude faster than RSB. The serial HARP is known to be the fastest spectral partitioner to date, three to four times faster than similar partitioners on a variety of meshes. This paper presents a parallel version of HARP, called P-HARP. Two types of parallelism have been exploited: loop level parallelism and recursive parallelism.more » P-HARP has been implemented in MPI on the SGI/Cray T3E and the IBM SP2. Experimental results demonstrate that P-HARP can partition a mesh of over 100,000 vertices into 256 partitions in 0.25 seconds on a 64-processor T3E. Experimental results further show that P-HARP can give nearly a 20-fold speedup on 64 processors. These results indicate that graph partitioning is no longer a major bottleneck that hinders the advancement of computational science and engineering for dynamically-changing real-world applications.« less

Theory and simulations of current drive via injection of an electron beam in the ACT-1 device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okuda, H.; Horton, R.; Ono, M.

1985-02-01

One- and two-dimensional particle simulations of beam-plasma interaction have been carried out in order to understand current drive experiments that use an electron beam injected into the ACT-1 device. Typically, the beam velocity along the magnetic field is V = 10/sup 9/ cm/sec while the thermal velocity of the background electrons is v/sub t/ = 10/sup 8//cm. The ratio of the beam density to the background density is about 10% so that a strong beam-plasma instability develops causing rapid diffusion of beam particles. For both one- and two- dimensional simulations, it is found that a significant amount of beam andmore » background electrons is accelerated considerably beyond the initial beam velocity when the beam density is more than a few percent of the background plasma density. In addition, electron distribution along the magnetic field has a smooth negative slope, f' (v/sub parallel/) < 0, for v/ sub parallel/ > 0 extending v/sub parallel/ = 1.5 V approx. 2 V, which is in sharp contrast to the predictions from quasilinear theory. An estimate of the mean-free path for beam electrons due to Coulomb collisions reveals that the beam electrons can propagate a much longer distance than is predicted from a quasilinear theory, due to the presence of a high energy tail. These simulation results agree well with the experimental observations from the ACT-1 device.« less

Automated Algorithms for Quantum-Level Accuracy in Atomistic Simulations: LDRD Final Report.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Aidan Patrick; Schultz, Peter Andrew; Crozier, Paul

2014-09-01

This report summarizes the result of LDRD project 12-0395, titled "Automated Algorithms for Quantum-level Accuracy in Atomistic Simulations." During the course of this LDRD, we have developed an interatomic potential for solids and liquids called Spectral Neighbor Analysis Poten- tial (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projectedmore » on to a basis of hyperspherical harmonics in four dimensions. The SNAP coef- ficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. Global optimization methods in the DAKOTA software package are used to seek out good choices of hyperparameters that define the overall structure of the SNAP potential. FitSnap.py, a Python-based software pack- age interfacing to both LAMMPS and DAKOTA is used to formulate the linear regression problem, solve it, and analyze the accuracy of the resultant SNAP potential. We describe a SNAP potential for tantalum that accurately reproduces a variety of solid and liquid properties. Most significantly, in contrast to existing tantalum potentials, SNAP correctly predicts the Peierls barrier for screw dislocation motion. We also present results from SNAP potentials generated for indium phosphide (InP) and silica (SiO 2 ). We describe efficient algorithms for calculating SNAP forces and energies in molecular dynamics simulations using massively parallel computers and advanced processor ar- chitectures. Finally, we briefly describe the MSM method for efficient calculation of electrostatic interactions on massively parallel computers.« less

Constraint treatment techniques and parallel algorithms for multibody dynamic analysis. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Chiou, Jin-Chern

1990-01-01

Computational procedures for kinematic and dynamic analysis of three-dimensional multibody dynamic (MBD) systems are developed from the differential-algebraic equations (DAE's) viewpoint. Constraint violations during the time integration process are minimized and penalty constraint stabilization techniques and partitioning schemes are developed. The governing equations of motion, a two-stage staggered explicit-implicit numerical algorithm, are treated which takes advantage of a partitioned solution procedure. A robust and parallelizable integration algorithm is developed. This algorithm uses a two-stage staggered central difference algorithm to integrate the translational coordinates and the angular velocities. The angular orientations of bodies in MBD systems are then obtained by using an implicit algorithm via the kinematic relationship between Euler parameters and angular velocities. It is shown that the combination of the present solution procedures yields a computationally more accurate solution. To speed up the computational procedures, parallel implementation of the present constraint treatment techniques, the two-stage staggered explicit-implicit numerical algorithm was efficiently carried out. The DAE's and the constraint treatment techniques were transformed into arrowhead matrices to which Schur complement form was derived. By fully exploiting the sparse matrix structural analysis techniques, a parallel preconditioned conjugate gradient numerical algorithm is used to solve the systems equations written in Schur complement form. A software testbed was designed and implemented in both sequential and parallel computers. This testbed was used to demonstrate the robustness and efficiency of the constraint treatment techniques, the accuracy of the two-stage staggered explicit-implicit numerical algorithm, and the speed up of the Schur-complement-based parallel preconditioned conjugate gradient algorithm on a parallel computer.

Ab initio molecular dynamics simulations of AlN responding to low energy particle radiation

NASA Astrophysics Data System (ADS)

Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

2018-01-01

Ab initio molecular dynamics simulations of low energy recoil events in wurtzite AlN have been performed to determine threshold displacement energies, defect production and evolution mechanisms, role of partial charge transfer during the process, and the influence of irradiation-induced defects on the properties of AlN. The results show that the threshold displacement energies, Ed, along the direction parallel to the basal planes are smaller than those perpendicular to the basal planes. The minimum Ed values are determined to be 19 eV and 55 eV for N and Al atom, respectively, which occur along the [ 1 ¯ 1 ¯ 20 ] direction. In general, the threshold displacement energies for N are smaller than those for Al atom, indicating the N defects would be dominant under irradiation. The defect production mechanisms have been analyzed. It is found that charge transfer and redistribution for both the primary knock-on atom and the subsequent recoil atoms play a significant role in defect production and evolution. Similar to the trend in oxide materials, there is a nearly linear relationship between Ed and the total amount of charge transfer at the potential energy peak in AlN, which provides guidance on the development of charge-transfer interatomic potentials for classic molecular dynamics simulations. Finally, the response behavior of AlN to low energy irradiation is qualitatively investigated. The existence of irradiation-induced defects significantly modifies the electronic structure, and thus affects the magnetic, electronic and optical properties of AlN. These findings further enrich the understanding of defects in the wide bandgap semiconductor of AlN.

Effect of parallel refraction on magnetospheric upper hybrid waves

NASA Technical Reports Server (NTRS)

Engel, J.; Kennel, C. F.

1984-01-01

Large amplitude (not less than 10 mV/m) electrostatic plasma waves near the upper hybrid (UH) frequency have been observed from 0 to 50 deg magnetic latitude (MLAT) during satellite plasma-pause crossings. A three-dimensional numerical ray-tracing calculation, based on an electron distribution measured during a GEOS 1 dayside intense upper-hybrid wave event, suggests how UH waves might achieve such large amplitudes away from the geomagnetic equator. Refractive effects largely control the wave amplification and, in particular, the unavoidable refraction due to parallel geomagnetic field gradients restricts growth to levels below those observed. However, a cold electron density gradient parallel to the field can lead to upper hybrid wave growth that can account for the observed emission levels.

Superelement model based parallel algorithm for vehicle dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agrawal, O.P.; Danhof, K.J.; Kumar, R.

1994-05-01

This paper presents a superelement model based parallel algorithm for a planar vehicle dynamics. The vehicle model is made up of a chassis and two suspension systems each of which consists of an axle-wheel assembly and two trailing arms. In this model, the chassis is treated as a Cartesian element and each suspension system is treated as a superelement. The parameters associated with the superelements are computed using an inverse dynamics technique. Suspension shock absorbers and the tires are modeled by nonlinear springs and dampers. The Euler-Lagrange approach is used to develop the system equations of motion. This leads tomore » a system of differential and algebraic equations in which the constraints internal to superelements appear only explicitly. The above formulation is implemented on a multiprocessor machine. The numerical flow chart is divided into modules and the computation of several modules is performed in parallel to gain computational efficiency. In this implementation, the master (parent processor) creates a pool of slaves (child processors) at the beginning of the program. The slaves remain in the pool until they are needed to perform certain tasks. Upon completion of a particular task, a slave returns to the pool. This improves the overall response time of the algorithm. The formulation presented is general which makes it attractive for a general purpose code development. Speedups obtained in the different modules of the dynamic analysis computation are also presented. Results show that the superelement model based parallel algorithm can significantly reduce the vehicle dynamics simulation time. 52 refs.« less

Quasi-parallel precession diffraction: Alignment method for scanning transmission electron microscopes.

PubMed

Plana-Ruiz, S; Portillo, J; Estradé, S; Peiró, F; Kolb, Ute; Nicolopoulos, S

2018-06-06

A general method to set illuminating conditions for selectable beam convergence and probe size is presented in this work for Transmission Electron Microscopes (TEM) fitted with µs/pixel fast beam scanning control, (S)TEM, and an annular dark field detector. The case of interest of beam convergence and probe size, which enables diffraction pattern indexation, is then used as a starting point in this work to add 100 Hz precession to the beam while imaging the specimen at a fast rate and keeping the projector system in diffraction mode. The described systematic alignment method for the adjustment of beam precession on the specimen plane while scanning at fast rates is mainly based on the sharpness of the precessed STEM image. The complete alignment method for parallel condition and precession, Quasi-Parallel PED-STEM, is presented in block diagram scheme, as it has been tested on a variety of instruments. The immediate application of this methodology is that it renders the TEM column ready for the acquisition of Precessed Electron Diffraction Tomographies (EDT) as well as for the acquisition of slow Precessed Scanning Nanometer Electron Diffraction (SNED). Examples of the quality of the Precessed Electron Diffraction (PED) patterns and PED-STEM alignment images are presented with corresponding probe sizes and convergence angles. Copyright © 2018. Published by Elsevier B.V.

The NAS parallel benchmarks

NASA Technical Reports Server (NTRS)

Bailey, David (Editor); Barton, John (Editor); Lasinski, Thomas (Editor); Simon, Horst (Editor)

1993-01-01

A new set of benchmarks was developed for the performance evaluation of highly parallel supercomputers. These benchmarks consist of a set of kernels, the 'Parallel Kernels,' and a simulated application benchmark. Together they mimic the computation and data movement characteristics of large scale computational fluid dynamics (CFD) applications. The principal distinguishing feature of these benchmarks is their 'pencil and paper' specification - all details of these benchmarks are specified only algorithmically. In this way many of the difficulties associated with conventional benchmarking approaches on highly parallel systems are avoided.

A Parallel Implementation of Multilevel Recursive Spectral Bisection for Application to Adaptive Unstructured Meshes. Chapter 1

NASA Technical Reports Server (NTRS)

Barnard, Stephen T.; Simon, Horst; Lasinski, T. A. (Technical Monitor)

1994-01-01

The design of a parallel implementation of multilevel recursive spectral bisection is described. The goal is to implement a code that is fast enough to enable dynamic repartitioning of adaptive meshes.

Mapper: high throughput maskless lithography

NASA Astrophysics Data System (ADS)

Kuiper, V.; Kampherbeek, B. J.; Wieland, M. J.; de Boer, G.; ten Berge, G. F.; Boers, J.; Jager, R.; van de Peut, T.; Peijster, J. J. M.; Slot, E.; Steenbrink, S. W. H. K.; Teepen, T. F.; van Veen, A. H. V.

2009-01-01

Maskless electron beam lithography, or electron beam direct write, has been around for a long time in the semiconductor industry and was pioneered from the mid-1960s onwards. This technique has been used for mask writing applications as well as device engineering and in some cases chip manufacturing. However because of its relatively low throughput compared to optical lithography, electron beam lithography has never been the mainstream lithography technology. To extend optical lithography double patterning, as a bridging technology, and EUV lithography are currently explored. Irrespective of the technical viability of both approaches, one thing seems clear. They will be expensive [1]. MAPPER Lithography is developing a maskless lithography technology based on massively-parallel electron-beam writing with high speed optical data transport for switching the electron beams. In this way optical columns can be made with a throughput of 10-20 wafers per hour. By clustering several of these columns together high throughputs can be realized in a small footprint. This enables a highly cost-competitive alternative to double patterning and EUV alternatives. In 2007 MAPPER obtained its Proof of Lithography milestone by exposing in its Demonstrator 45 nm half pitch structures with 110 electron beams in parallel, where all the beams where individually switched on and off [2]. In 2008 MAPPER has taken a next step in its development by building several tools. A new platform has been designed and built which contains a 300 mm wafer stage, a wafer handler and an electron beam column with 110 parallel electron beams. This manuscript describes the first patterning results with this 300 mm platform.

Stabilization of lower hybrid drift modes by finite parallel wavenumber and electron temperature gradients in field-reversed configurations

NASA Astrophysics Data System (ADS)

Farengo, R.; Guzdar, P. N.; Lee, Y. C.

1989-08-01

The effect of finite parallel wavenumber and electron temperature gradients on the lower hybrid drift instability is studied in the parameter regime corresponding to the TRX-2 device [Fusion Technol. 9, 48 (1986)]. Perturbations in the electrostatic potential and all three components of the vector potential are considered and finite beta electron orbit modifications are included. The electron temperature gradient decreases the growth rate of the instability but, for kz=0, unstable modes exist for ηe(=T'en0/Ten0)>6. Since finite kz effects completely stabilize the mode at small values of kz/ky(≂5×10-3), magnetic shear could be responsible for stabilizing the lower hybrid drift instability in field-reversed configurations.

Xyce™ Parallel Electronic Simulator Users' Guide, Version 6.5.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R.; Aadithya, Karthik V.; Mei, Ting

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel computing platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one to developmore » new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The information herein is subject to change without notice. Copyright © 2002-2016 Sandia Corporation. All rights reserved.« less

Drift waves, intense parallel electric fields, and turbulence associated with asymmetric magnetic reconnection at the magnetopause

NASA Astrophysics Data System (ADS)

Ergun, R. E.; Chen, L.-J.; Wilder, F. D.; Ahmadi, N.; Eriksson, S.; Usanova, M. E.; Goodrich, K. A.; Holmes, J. C.; Sturner, A. P.; Malaspina, D. M.; Newman, D. L.; Torbert, R. B.; Argall, M. R.; Lindqvist, P.-A.; Burch, J. L.; Webster, J. M.; Drake, J. F.; Price, L.; Cassak, P. A.; Swisdak, M.; Shay, M. A.; Graham, D. B.; Strangeway, R. J.; Russell, C. T.; Giles, B. L.; Dorelli, J. C.; Gershman, D.; Avanov, L.; Hesse, M.; Lavraud, B.; Le Contel, O.; Retino, A.; Phan, T. D.; Goldman, M. V.; Stawarz, J. E.; Schwartz, S. J.; Eastwood, J. P.; Hwang, K.-J.; Nakamura, R.; Wang, S.

2017-04-01

Observations of magnetic reconnection at Earth's magnetopause often display asymmetric structures that are accompanied by strong magnetic field (B) fluctuations and large-amplitude parallel electric fields (E||). The B turbulence is most intense at frequencies above the ion cyclotron frequency and below the lower hybrid frequency. The B fluctuations are consistent with a thin, oscillating current sheet that is corrugated along the electron flow direction (along the X line), which is a type of electromagnetic drift wave. Near the X line, electron flow is primarily due to a Hall electric field, which diverts ion flow in asymmetric reconnection and accompanies the instability. Importantly, the drift waves appear to drive strong parallel currents which, in turn, generate large-amplitude ( 100 mV/m) E|| in the form of nonlinear waves and structures. These observations suggest that turbulence may be common in asymmetric reconnection, penetrate into the electron diffusion region, and possibly influence the magnetic reconnection process.

A parallel metaheuristic for large mixed-integer dynamic optimization problems, with applications in computational biology

PubMed Central

Henriques, David; González, Patricia; Doallo, Ramón; Saez-Rodriguez, Julio; Banga, Julio R.

2017-01-01

Background We consider a general class of global optimization problems dealing with nonlinear dynamic models. Although this class is relevant to many areas of science and engineering, here we are interested in applying this framework to the reverse engineering problem in computational systems biology, which yields very large mixed-integer dynamic optimization (MIDO) problems. In particular, we consider the framework of logic-based ordinary differential equations (ODEs). Methods We present saCeSS2, a parallel method for the solution of this class of problems. This method is based on an parallel cooperative scatter search metaheuristic, with new mechanisms of self-adaptation and specific extensions to handle large mixed-integer problems. We have paid special attention to the avoidance of convergence stagnation using adaptive cooperation strategies tailored to this class of problems. Results We illustrate its performance with a set of three very challenging case studies from the domain of dynamic modelling of cell signaling. The simpler case study considers a synthetic signaling pathway and has 84 continuous and 34 binary decision variables. A second case study considers the dynamic modeling of signaling in liver cancer using high-throughput data, and has 135 continuous and 109 binaries decision variables. The third case study is an extremely difficult problem related with breast cancer, involving 690 continuous and 138 binary decision variables. We report computational results obtained in different infrastructures, including a local cluster, a large supercomputer and a public cloud platform. Interestingly, the results show how the cooperation of individual parallel searches modifies the systemic properties of the sequential algorithm, achieving superlinear speedups compared to an individual search (e.g. speedups of 15 with 10 cores), and significantly improving (above a 60%) the performance with respect to a non-cooperative parallel scheme. The scalability of the method is also good (tests were performed using up to 300 cores). Conclusions These results demonstrate that saCeSS2 can be used to successfully reverse engineer large dynamic models of complex biological pathways. Further, these results open up new possibilities for other MIDO-based large-scale applications in the life sciences such as metabolic engineering, synthetic biology, drug scheduling. PMID:28813442

A parallel metaheuristic for large mixed-integer dynamic optimization problems, with applications in computational biology.

PubMed

Penas, David R; Henriques, David; González, Patricia; Doallo, Ramón; Saez-Rodriguez, Julio; Banga, Julio R

2017-01-01

We consider a general class of global optimization problems dealing with nonlinear dynamic models. Although this class is relevant to many areas of science and engineering, here we are interested in applying this framework to the reverse engineering problem in computational systems biology, which yields very large mixed-integer dynamic optimization (MIDO) problems. In particular, we consider the framework of logic-based ordinary differential equations (ODEs). We present saCeSS2, a parallel method for the solution of this class of problems. This method is based on an parallel cooperative scatter search metaheuristic, with new mechanisms of self-adaptation and specific extensions to handle large mixed-integer problems. We have paid special attention to the avoidance of convergence stagnation using adaptive cooperation strategies tailored to this class of problems. We illustrate its performance with a set of three very challenging case studies from the domain of dynamic modelling of cell signaling. The simpler case study considers a synthetic signaling pathway and has 84 continuous and 34 binary decision variables. A second case study considers the dynamic modeling of signaling in liver cancer using high-throughput data, and has 135 continuous and 109 binaries decision variables. The third case study is an extremely difficult problem related with breast cancer, involving 690 continuous and 138 binary decision variables. We report computational results obtained in different infrastructures, including a local cluster, a large supercomputer and a public cloud platform. Interestingly, the results show how the cooperation of individual parallel searches modifies the systemic properties of the sequential algorithm, achieving superlinear speedups compared to an individual search (e.g. speedups of 15 with 10 cores), and significantly improving (above a 60%) the performance with respect to a non-cooperative parallel scheme. The scalability of the method is also good (tests were performed using up to 300 cores). These results demonstrate that saCeSS2 can be used to successfully reverse engineer large dynamic models of complex biological pathways. Further, these results open up new possibilities for other MIDO-based large-scale applications in the life sciences such as metabolic engineering, synthetic biology, drug scheduling.

Laser-induced free-free transitions in elastic electron scattering from CO2

NASA Astrophysics Data System (ADS)

Musa, Mohamed; MacDonald, Amy; Tidswell, Lisa; Holmes, Jim; St. Francis Xavier Laser Scattering Lab Team

2011-03-01

This report presents measurements of laser-induced free-free transitions of electrons scattered from CO2 molecules in the ground electronic state at incident electron energies of 3.8 and 5.8 eV under pulsed CO2 laser field. The differential cross section of free-free transitions involving absorption and emission of up to two photons were measured at various scattering angles with the polarization of the laser either parallel with or perpendicular to the the momentum change vector of the scattered electrons. The results of the parallel geometry are found to be in qualitative agreement with the predictions of the Kroll-Watson approximation within the experimental uncertainty whereas those of the perpendicular geometry show marked discrepancy with the Kroll-Watson predictions. This work was supported by the Natural Sciences and Engineering Research Council of Canada and the St. Francis Xavier University Council for Research.

Sub-GeV dark matter detection with electron recoils in carbon nanotubes

NASA Astrophysics Data System (ADS)

Cavoto, G.; Luchetta, F.; Polosa, A. D.

2018-01-01

Directional detection of Dark Matter particles (DM) in the MeV mass range could be accomplished by studying electron recoils in large arrays of parallel carbon nanotubes. In a scattering process with a lattice electron, a DM particle might transfer sufficient energy to eject it from the nanotube surface. An external electric field is added to drive the electron from the open ends of the array to the detection region. The anisotropic response of this detection scheme, as a function of the orientation of the target with respect to the DM wind, is calculated, and it is concluded that no direct measurement of the electron ejection angle is needed to explore significant regions of the light DM exclusion plot. A compact sensor, in which the cathode element is substituted with a dense array of parallel carbon nanotubes, could serve as the basic detection unit.

Dependence of synergy current driven by lower hybrid wave and electron cyclotron wave on the frequency and parallel refractive index of electron cyclotron wave for Tokamaks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, J.; Chen, S. Y., E-mail: sychen531@163.com; Tang, C. J.

2014-01-15

The physical mechanism of the synergy current driven by lower hybrid wave (LHW) and electron cyclotron wave (ECW) in tokamaks is investigated using theoretical analysis and simulation methods in the present paper. Research shows that the synergy relationship between the two waves in velocity space strongly depends on the frequency ω and parallel refractive index N{sub //} of ECW. For a given spectrum of LHW, the parameter range of ECW, in which the synergy current exists, can be predicted by theoretical analysis, and these results are consistent with the simulation results. It is shown that the synergy effect is mainlymore » caused by the electrons accelerated by both ECW and LHW, and the acceleration of these electrons requires that there is overlap of the resonance regions of the two waves in velocity space.« less

A Hybrid Shared-Memory Parallel Max-Tree Algorithm for Extreme Dynamic-Range Images.

PubMed

Moschini, Ugo; Meijster, Arnold; Wilkinson, Michael H F

2018-03-01

Max-trees, or component trees, are graph structures that represent the connected components of an image in a hierarchical way. Nowadays, many application fields rely on images with high-dynamic range or floating point values. Efficient sequential algorithms exist to build trees and compute attributes for images of any bit depth. However, we show that the current parallel algorithms perform poorly already with integers at bit depths higher than 16 bits per pixel. We propose a parallel method combining the two worlds of flooding and merging max-tree algorithms. First, a pilot max-tree of a quantized version of the image is built in parallel using a flooding method. Later, this structure is used in a parallel leaf-to-root approach to compute efficiently the final max-tree and to drive the merging of the sub-trees computed by the threads. We present an analysis of the performance both on simulated and actual 2D images and 3D volumes. Execution times are about better than the fastest sequential algorithm and speed-up goes up to on 64 threads.

A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

DOE PAGES

Yang, L. H.; Brooks III, E. D.; Belak, J.

1992-01-01

A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

A Multibody Formulation for Three Dimensional Brick Finite Element Based Parallel and Scalable Rotor Dynamic Analysis

DTIC Science & Technology

2010-05-01

connections near the hub end, and containing up to 0.48 million degrees of freedom. The models are analyzed for scala - bility and timing for hover and...Parallel and Scalable Rotor Dynamic Analysis 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) 5d. PROJECT NUMBER 5e. TASK...will enable the modeling of critical couplings that occur in hingeless and bearingless hubs with advanced flex structures. Second , it will enable the

Computational structures for robotic computations

NASA Technical Reports Server (NTRS)

Lee, C. S. G.; Chang, P. R.

1987-01-01

The computational problem of inverse kinematics and inverse dynamics of robot manipulators by taking advantage of parallelism and pipelining architectures is discussed. For the computation of inverse kinematic position solution, a maximum pipelined CORDIC architecture has been designed based on a functional decomposition of the closed-form joint equations. For the inverse dynamics computation, an efficient p-fold parallel algorithm to overcome the recurrence problem of the Newton-Euler equations of motion to achieve the time lower bound of O(log sub 2 n) has also been developed.

Current structure and flow pattern on the electron separatrix in reconnection region

NASA Astrophysics Data System (ADS)

Guo, Ruilong; Pu, Zuyin; Wei, Yong

2017-12-01

Results from 2.5D Particle-in-cell (PIC) simulations of symmetric reconnection with negligible guide field reveal that the accessible boundary of the electrons accelerated in the magnetic reconnection region is displayed by enhanced electron nongyrotropy downstream from the X-line. The boundary, hereafter termed the electron separatrix, occurs at a few d e (electron inertial length) away from the exhaust side of the magnetic separatrix. On the inflow side of the electron separatrix, the current is mainly carried by parallel accelerated electrons, served as the inflow region patch of the Hall current. The out-of-plane current density enhances at the electron separatrix. The dominating current carriers are the electrons, nongyrotropic distribution functions of which contribute significantly to the perpendicular electron velocity by increasing the electron diamagnetic drift velocity. When crossing the separatrix region where the Hall electric field is enhanced, electron velocity orientation is changed dramatically, which could be a diagnostic indicator to detect the electron separatrix. In the exhaust region, ions are the main carriers for the out-of-plane current, while the parallel current is still mainly carried by electrons. The current density peak in the separatrix region implies that a thin current sheet is formed apart from the neutral line, which can evolve to the bifurcated current sheet.

Energetic particles in laboratory, space and astrophysical plasmas

NASA Astrophysics Data System (ADS)

McClements, K. G.; Turnyanskiy, M. R.

2017-01-01

Some recent studies of energetic particles in laboratory, space and astrophysical plasmas are discussed, and a number of common themes identified. Such comparative studies can elucidate the underlying physical processes. For example microwave bursts observed during edge localised modes (ELMs) in the mega amp spherical tokamak (MAST) can be attributed to energetic electrons accelerated by parallel electric fields associated with the ELMs. The very large numbers of electrons known to be accelerated in solar flares must also arise from parallel electric fields, and the demonstration of energetic electron production during ELMs suggests close links at the kinetic level between ELMs and flares. Energetic particle studies in solar flares have focussed largely on electrons rather than ions, since bremsstrahlung from deka-keV electrons provides the best available explanation of flare hard x-ray emission. However ion acceleration (but not electron acceleration) has been observed during merging startup of plasmas in MAST with dimensionless parameters similar to those of the solar corona during flares. Recent measurements in the Earth’s radiation belts demonstrate clearly a direct link between ion cyclotron emission (ICE) and fast particle population inversion, supporting the hypothesis that ICE in tokamaks is driven by fast particle distributions of this type. Shear Alfvén waves in plasmas with beta less than the electron to ion mass ratio have a parallel electric field that, in the solar corona, could accelerate electrons to hard x-ray-emitting energies; an extension of this calculation to plasmas with Alfvén speed arbitrarily close to the speed of light suggests that the mechanism could play a role in the production of cosmic ray electrons.

Acceleration of auroral electrons in parallel electric fields

NASA Technical Reports Server (NTRS)

Kaufmann, R. L.; Walker, D. N.; Arnoldy, R. L.

1976-01-01

Rocket observations of auroral electrons are compared with the predictions of a number of theoretical acceleration mechanisms that involve an electric field parallel to the earth's magnetic field. The theoretical models are discussed in terms of required plasma sources, the location of the acceleration region, and properties of necessary wave-particle scattering mechanisms. We have been unable to find any steady state scatter-free electric field configuration that predicts electron flux distributions in agreement with the observations. The addition of a fluctuating electric field or wave-particle scattering several thousand kilometers above the rocket can modify the theoretical flux distributions so that they agree with measurements. The presence of very narrow energy peaks in the flux contours implies a characteristic temperature of several tens of electron volts or less for the source of field-aligned auroral electrons and a temperature of several hundred electron volts or less for the relatively isotropic 'monoenergetic' auroral electrons. The temperature of the field-aligned electrons is more representative of the magnetosheath or possibly the ionosphere as a source region than of the plasma sheet.

A conservative scheme of drift kinetic electrons for gyrokinetic simulation of kinetic-MHD processes in toroidal plasmas

NASA Astrophysics Data System (ADS)

Bao, J.; Liu, D.; Lin, Z.

2017-10-01

A conservative scheme of drift kinetic electrons for gyrokinetic simulations of kinetic-magnetohydrodynamic processes in toroidal plasmas has been formulated and verified. Both vector potential and electron perturbed distribution function are decomposed into adiabatic part with analytic solution and non-adiabatic part solved numerically. The adiabatic parallel electric field is solved directly from the electron adiabatic response, resulting in a high degree of accuracy. The consistency between electrostatic potential and parallel vector potential is enforced by using the electron continuity equation. Since particles are only used to calculate the non-adiabatic response, which is used to calculate the non-adiabatic vector potential through Ohm's law, the conservative scheme minimizes the electron particle noise and mitigates the cancellation problem. Linear dispersion relations of the kinetic Alfvén wave and the collisionless tearing mode in cylindrical geometry have been verified in gyrokinetic toroidal code simulations, which show that the perpendicular grid size can be larger than the electron collisionless skin depth when the mode wavelength is longer than the electron skin depth.

New prototype of acousto-optical radio-wave spectrometer with parallel frequency processing for astrophysical applications

NASA Astrophysics Data System (ADS)

Shcherbakov, Alexandre S.; Chavez Dagostino, Miguel; Arellanes, Adan O.; Aguirre Lopez, Arturo

2016-09-01

We develop a multi-band spectrometer with a few spatially parallel optical arms for the combined processing of their data flow. Such multi-band capability has various applications in astrophysical scenarios at different scales: from objects in the distant universe to planetary atmospheres in the Solar system. Each optical arm exhibits original performances to provide parallel multi-band observations with different scales simultaneously. Similar possibility is based on designing each optical arm individually via exploiting different materials for acousto-optical cells operating within various regimes, frequency ranges and light wavelengths from independent light sources. Individual beam shapers provide both the needed incident light polarization and the required apodization to increase the dynamic range of a system. After parallel acousto-optical processing, data flows are united by the joint CCD matrix on the stage of the combined electronic data processing. At the moment, the prototype combines still three bands, i.e. includes three spatial optical arms. The first low-frequency arm operates at the central frequencies 60-80 MHz with frequency bandwidth 40 MHz. The second arm is oriented to middle-frequencies 350-500 MHz with frequency bandwidth 200-300 MHz. The third arm is intended for ultra-high-frequency radio-wave signals about 1.0-1.5 GHz with frequency bandwidth <300 MHz. To-day, this spectrometer has the following preliminary performances. The first arm exhibits frequency resolution 20 KHz; while the second and third arms give the resolution 150-200 KHz. The numbers of resolvable spots are 1500- 2000 depending on the regime of operation. The fourth optical arm at the frequency range 3.5 GHz is currently under construction.

Dynamic Response of a Magnetized Plasma to AN External Source: Application to Space and Solid State Plasmas

NASA Astrophysics Data System (ADS)

Zhou, Huai-Bei

This dissertation examines the dynamic response of a magnetoplasma to an external time-dependent current source. To achieve this goal a new method which combines analytic and numerical techniques to study the dynamic response of a 3-D magnetoplasma to a time-dependent current source imposed across the magnetic field was developed. The set of the cold electron and/or ion plasma equations and Maxwell's equations are first solved analytically in (k, omega)^ace; inverse Laplace and 3 -D complex Fast Fourier Transform (FFT) techniques are subsequently used to numerically transform the radiation fields and plasma currents from the (k, omega) ^ace to the (r, t) space. The dynamic responses of the electron plasma and of the compensated two-component plasma to external current sources are studied separately. The results show that the electron plasma responds to a time -varying current source imposed across the magnetic field by exciting whistler/helicon waves and forming of an expanding local current loop, induced by field aligned plasma currents. The current loop consists of two anti-parallel field-aligned current channels concentrated at the ends of the imposed current and a cross-field current region connecting these channels. The latter is driven by an electron Hall drift. A compensated two-component plasma responds to the same current source as following: (a) For slow time scales tau > Omega_sp{i}{-1} , it generates Alfven waves and forms a non-local current loop in which the ion polarization currents dominate the cross-field current; (b) For fast time scales tau < Omega_sp{i}{-1} , the dynamic response of the compensated two-component plasma is the same as that of the electron plasma. The characteristics of the current closure region are determined by the background plasma density, the magnetic field and the time scale of the current source. This study has applications to a diverse range of space and solid state plasma problems. These problems include current closure in emf inducing tethered satellite systems (TSS), generation of ELF/VLF waves by ionospheric heating, current closure and quasineutrality in thin magnetopause transitions, and short electromagnetic pulse generation in solid state plasmas. The cross-field current in TSS builds up on a time scale corresponding to the whistler waves and results in local current closure. Amplitude modulated HF ionospheric heating generates ELF/VLF waves by forming a horizontal magnetic dipole. The dipole is formed by the current closure in the modified region. For thin transition the time-dependent cross-field polarization field at the magnetopause could be neutralized by the formation of field aligned current loops that close by a cross-field electron Hall current. A moving current source in a solid state plasma results in microwave emission if the speed of the source exceeds the local phase velocity of the helicon or Alfven waves. Detailed analysis of the above problems is presented in the thesis.

Nonlinear Delta-f Simulations of Collective Effects in Intense Charged Particle Beams

NASA Astrophysics Data System (ADS)

Qin, Hong

2002-11-01

A nonlinear delta-f particle simulation method based on the Vlasov-Maxwell equations has been recently developed to study collective processes in high-intensity beams, where space-charge and magnetic self-field effects play a critical role in determining the nonlinear beam dynamics. Implemented in the Beam Equilibrium, Stability and Transport (BEST) code, the nonlinear delta-f method provides a low-noise and self-consistent tool for simulating collective interactions and nonlinear dynamics of high-intensity beams in modern and next- generation accelerators and storage rings, such as the Spallation Neutron Source, and heavy ion fusion drivers. Simulation results for the electron-proton two-stream instability in the Proton Storage Ring (PSR) experiment at Los Alamos National Laboratory agree well with experimental observations. Large-scale parallel simulations have also been carried out for the ion-electron two-stream instability in the very high-intensity heavy ion beams envisioned for heavy ion fusion applications. In both cases, the simulation results indicate that the dominant two-stream instability has a dipole-mode (hose-like) structure and can be stabilized by a modest axial momentum spread of the beam particles of less than 0.25collective processes in high-intensity beams, such as anisotropy-driven instabilities, collective eigenmode excitations for perturbations about stable beam equilibria, and the Darwin model for fully electromagnetic perturbations will also be discussed.

Microphysics of Magnetic Reconnection: Experiments on RSX and Simulation

NASA Astrophysics Data System (ADS)

Intrator, T. P.; Furno, I. G.; Hsu, S. C.; Lapenta, G.; Ricci, P.

2003-12-01

Using a unique LANL laboratory facility, the Reconnection Scaling Experiment (RSX), and a state-of-the-art LANL numerical code, CELESTE3D, we are beginning an experimental and numerical study of the microphysics of 2D and 3D "fast magnetic reconnection". RSX at Los Alamos National Laboratory is already operational and producing research plasmas. In RSX, the radial boundaries and thus the reconnection geometry are not constrained to two dimensions. It is capable of investigating 3D magnetic reconnection occurring in a free-boundary 3D linear geometry during the coalescence of two parallel current plasma channels, which are produced by using plasma gun technology. RSX can also scale the guide field (ion gyroradius) independently of other reconnection parameters. Frontier reconnection research invokes (1) `anomalous' microinstability-induced resistivity, which enhances dissipation rates inside the reconnection layer and (2) terms of the two-fluid generalized Ohm's law which introduce whistler and kinetic Alfvén wave dynamics. The two-fluid approach predicts (a) a two-spatial-scale spatial structure of the reconnection layer, with outer (inner) thickness equal to the ion (electron) skin depth and (b) Hall currents in the reconnection plane and out-of-plane magnetic field on the electron scale. We will show spatially resolved RSX experimental measurements of the dynamics of the reconnection layer, and take advantage of our scaling capabilities to address the applicability of the two-fluid approach.

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao

2015-12-21

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve a conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number of degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, results in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as their dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10,800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5000-50,000 processors. We use DGDFT based ab initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 × 1 edge reconstruction appears in ACPNRs at room temperature.

Velocity diagnostics of electron beams within a 140 GHz gyrotron

NASA Astrophysics Data System (ADS)

Polevoy, Jeffrey Todd

1989-06-01

Experimental measurements of the average axial velocity v(sub parallel) of the electron beam within the M.I.T. 140 GHz MW gyrotron have been performed. The method involves the simultaneous measurement of the radial electrostatic potential of the electron beam V(sub p) and the beam current I(sub b). The V(sub p) is measured through the use of a capacitive probe installed near or within the gyrotron cavity, while I(sub b) is measured with a previously installed Rogowski coil. Three capacitive probes have been designed and built, and two have operated within the gyrotron. The probe results are repeatable and consistent with theory. The measurements of v(sub parallel) and calculations of the corresponding transverse to longitudinal beam velocity ratio (alpha) = v(sub perpendicular)/v(sub parallel) at the cavity have been made at various gyrotron operation parameters. These measurements will provide insight into the causes of discrepancies between theoretical RF interaction efficiencies and experimental efficiencies obtained in experiments with the M.I.T. 140 GHz MW gyrotron. The expected values of v(sub parallel) and (alpha) are determined through the use of a computer code (EGUN) which is used to model the cathode and anode regions of the gyrotron. It also computes the trajectories and velocities of the electrons within the gyrotron. There is good correlation between the expected and measured values of (alpha) at low (alpha), with the expected values from EGUN often falling within the standard errors of the measured values.

Simulating coupled dynamics of a rigid-flexible multibody system and compressible fluid

NASA Astrophysics Data System (ADS)

Hu, Wei; Tian, Qiang; Hu, HaiYan

2018-04-01

As a subsequent work of previous studies of authors, a new parallel computation approach is proposed to simulate the coupled dynamics of a rigid-flexible multibody system and compressible fluid. In this approach, the smoothed particle hydrodynamics (SPH) method is used to model the compressible fluid, the natural coordinate formulation (NCF) and absolute nodal coordinate formulation (ANCF) are used to model the rigid and flexible bodies, respectively. In order to model the compressible fluid properly and efficiently via SPH method, three measures are taken as follows. The first is to use the Riemann solver to cope with the fluid compressibility, the second is to define virtual particles of SPH to model the dynamic interaction between the fluid and the multibody system, and the third is to impose the boundary conditions of periodical inflow and outflow to reduce the number of SPH particles involved in the computation process. Afterwards, a parallel computation strategy is proposed based on the graphics processing unit (GPU) to detect the neighboring SPH particles and to solve the dynamic equations of SPH particles in order to improve the computation efficiency. Meanwhile, the generalized-alpha algorithm is used to solve the dynamic equations of the multibody system. Finally, four case studies are given to validate the proposed parallel computation approach.

Massive parallel 3D PIC simulation of negative ion extraction

NASA Astrophysics Data System (ADS)

Revel, Adrien; Mochalskyy, Serhiy; Montellano, Ivar Mauricio; Wünderlich, Dirk; Fantz, Ursel; Minea, Tiberiu

2017-09-01

The 3D PIC-MCC code ONIX is dedicated to modeling Negative hydrogen/deuterium Ion (NI) extraction and co-extraction of electrons from radio-frequency driven, low pressure plasma sources. It provides valuable insight on the complex phenomena involved in the extraction process. In previous calculations, a mesh size larger than the Debye length was used, implying numerical electron heating. Important steps have been achieved in terms of computation performance and parallelization efficiency allowing successful massive parallel calculations (4096 cores), imperative to resolve the Debye length. In addition, the numerical algorithms have been improved in terms of grid treatment, i.e., the electric field near the complex geometry boundaries (plasma grid) is calculated more accurately. The revised model preserves the full 3D treatment, but can take advantage of a highly refined mesh. ONIX was used to investigate the role of the mesh size, the re-injection scheme for lost particles (extracted or wall absorbed), and the electron thermalization process on the calculated extracted current and plasma characteristics. It is demonstrated that all numerical schemes give the same NI current distribution for extracted ions. Concerning the electrons, the pair-injection technique is found well-adapted to simulate the sheath in front of the plasma grid.

The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains.

PubMed

Yi, Seho; Zhu, Zhili; Cai, Xiaolin; Jia, Yu; Cho, Jun-Hyung

2018-05-07

Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, on the basis of first-principles density functional theory calculations, we here propose a different bonding nature between neighboring chains: i.e., helical chains made of normal covalent bonds are connected together by coordinate covalent bonds. It is revealed that the lone pairs of electrons of Te atoms participate in forming coordinate covalent bonds between neighboring chains, where each Te atom behaves as both an electron donor to neighboring chains and an electron acceptor from neighboring chains. This ligand-metal-like bonding nature in bulk Te results in the same order of bulk moduli along the directions parallel and perpendicular to the chains, contrasting with the large anisotropy of bulk moduli in vdW crystals. We further find that the electron effective masses parallel and perpendicular to the chains are almost the same as each other, consistent with the observed nearly isotropic electrical resistivity. It is thus demonstrated that the normal/coordinate covalent bonds parallel/perpendicular to the chains in bulk Te lead to a minor anisotropy in structural and transport properties.

Multi-threading: A new dimension to massively parallel scientific computation

NASA Astrophysics Data System (ADS)

Nielsen, Ida M. B.; Janssen, Curtis L.

2000-06-01

Multi-threading is becoming widely available for Unix-like operating systems, and the application of multi-threading opens new ways for performing parallel computations with greater efficiency. We here briefly discuss the principles of multi-threading and illustrate the application of multi-threading for a massively parallel direct four-index transformation of electron repulsion integrals. Finally, other potential applications of multi-threading in scientific computing are outlined.

Weibel instability for a streaming electron, counterstreaming e-e, and e-p plasmas with intrinsic temperature anisotropy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghorbanalilu, M.; Physics Department, Azarbaijan Shahid Madani University, Tabriz; Sadegzadeh, S.

2014-05-15

The existence of Weibel instability for a streaming electron, counterstreaming electron-electron (e-e), and electron-positron (e-p) plasmas with intrinsic temperature anisotropy is investigated. The temperature anisotropy is included in the directions perpendicular and parallel to the streaming direction. It is shown that the beam mean speed changes the instability mode, for a streaming electron beam, from the classic Weibel to the Weibel-like mode. The analytical and numerical solutions approved that Weibel-like modes are excited for both counterstreaming e-e and e-p plasmas. The growth rates of the instabilities in e-e and e-p plasmas are compared. The growth rate is larger for e-pmore » plasmas if the thermal anisotropy is small and the opposite is true for large thermal anisotropies. The analytical and numerical solutions are in good agreement only in the small parallel temperature and wave number limits, when the instability growth rate increases linearly with normalized wave number kc∕ω{sub p}.« less

The relationship between the macroscopic state of electrons and the properties of chorus waves observed by the Van Allen Probes

NASA Astrophysics Data System (ADS)

Yue, Chao; An, Xin; Bortnik, Jacob; Ma, Qianli; Li, Wen; Thorne, Richard M.; Reeves, Geoffrey D.; Gkioulidou, Matina; Mitchell, Donald G.; Kletzing, Craig A.

2016-08-01

Plasma kinetic theory predicts that a sufficiently anisotropic electron distribution will excite whistler mode waves, which in turn relax the electron distribution in such a way as to create an upper bound on the relaxed electron anisotropy. Here using whistler mode chorus wave and plasma measurements by Van Allen Probes, we confirm that the electron distributions are well constrained by this instability to a marginally stable state in the whistler mode chorus waves generation region. Lower band chorus waves are organized by the electron β∥e into two distinct groups: (i) relatively large-amplitude, quasi-parallel waves with β∥e≳0.025 and (ii) relatively small-amplitude, oblique waves with β∥e≲0.025. The upper band chorus waves also have enhanced amplitudes close to the instability threshold, with large-amplitude waves being quasi-parallel whereas small-amplitude waves being oblique. These results provide important insight for studying the excitation of whistler mode chorus waves.

Dynamic Load Balancing Based on Constrained K-D Tree Decomposition for Parallel Particle Tracing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jiang; Guo, Hanqi; Yuan, Xiaoru

Particle tracing is a fundamental technique in flow field data visualization. In this work, we present a novel dynamic load balancing method for parallel particle tracing. Specifically, we employ a constrained k-d tree decomposition approach to dynamically redistribute tasks among processes. Each process is initially assigned a regularly partitioned block along with duplicated ghost layer under the memory limit. During particle tracing, the k-d tree decomposition is dynamically performed by constraining the cutting planes in the overlap range of duplicated data. This ensures that each process is reassigned particles as even as possible, and on the other hand the newmore » assigned particles for a process always locate in its block. Result shows good load balance and high efficiency of our method.« less

Massively parallel simulations of relativistic fluid dynamics on graphics processing units with CUDA

NASA Astrophysics Data System (ADS)

Bazow, Dennis; Heinz, Ulrich; Strickland, Michael

2018-04-01

Relativistic fluid dynamics is a major component in dynamical simulations of the quark-gluon plasma created in relativistic heavy-ion collisions. Simulations of the full three-dimensional dissipative dynamics of the quark-gluon plasma with fluctuating initial conditions are computationally expensive and typically require some degree of parallelization. In this paper, we present a GPU implementation of the Kurganov-Tadmor algorithm which solves the 3 + 1d relativistic viscous hydrodynamics equations including the effects of both bulk and shear viscosities. We demonstrate that the resulting CUDA-based GPU code is approximately two orders of magnitude faster than the corresponding serial implementation of the Kurganov-Tadmor algorithm. We validate the code using (semi-)analytic tests such as the relativistic shock-tube and Gubser flow.

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.

PubMed

Nishizawa, Hiroaki; Nishimura, Yoshifumi; Kobayashi, Masato; Irle, Stephan; Nakai, Hiromi

2016-08-05

The linear-scaling divide-and-conquer (DC) quantum chemical methodology is applied to the density-functional tight-binding (DFTB) theory to develop a massively parallel program that achieves on-the-fly molecular reaction dynamics simulations of huge systems from scratch. The functions to perform large scale geometry optimization and molecular dynamics with DC-DFTB potential energy surface are implemented to the program called DC-DFTB-K. A novel interpolation-based algorithm is developed for parallelizing the determination of the Fermi level in the DC method. The performance of the DC-DFTB-K program is assessed using a laboratory computer and the K computer. Numerical tests show the high efficiency of the DC-DFTB-K program, a single-point energy gradient calculation of a one-million-atom system is completed within 60 s using 7290 nodes of the K computer. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Parallel replica dynamics method for bistable stochastic reaction networks: Simulation and sensitivity analysis

NASA Astrophysics Data System (ADS)

Wang, Ting; Plecháč, Petr

2017-12-01

Stochastic reaction networks that exhibit bistable behavior are common in systems biology, materials science, and catalysis. Sampling of stationary distributions is crucial for understanding and characterizing the long-time dynamics of bistable stochastic dynamical systems. However, simulations are often hindered by the insufficient sampling of rare transitions between the two metastable regions. In this paper, we apply the parallel replica method for a continuous time Markov chain in order to improve sampling of the stationary distribution in bistable stochastic reaction networks. The proposed method uses parallel computing to accelerate the sampling of rare transitions. Furthermore, it can be combined with the path-space information bounds for parametric sensitivity analysis. With the proposed methodology, we study three bistable biological networks: the Schlögl model, the genetic switch network, and the enzymatic futile cycle network. We demonstrate the algorithmic speedup achieved in these numerical benchmarks. More significant acceleration is expected when multi-core or graphics processing unit computer architectures and programming tools such as CUDA are employed.

Parallel Higher-order Finite Element Method for Accurate Field Computations in Wakefield and PIC Simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Candel, A.; Kabel, A.; Lee, L.

Over the past years, SLAC's Advanced Computations Department (ACD), under SciDAC sponsorship, has developed a suite of 3D (2D) parallel higher-order finite element (FE) codes, T3P (T2P) and Pic3P (Pic2P), aimed at accurate, large-scale simulation of wakefields and particle-field interactions in radio-frequency (RF) cavities of complex shape. The codes are built on the FE infrastructure that supports SLAC's frequency domain codes, Omega3P and S3P, to utilize conformal tetrahedral (triangular)meshes, higher-order basis functions and quadratic geometry approximation. For time integration, they adopt an unconditionally stable implicit scheme. Pic3P (Pic2P) extends T3P (T2P) to treat charged-particle dynamics self-consistently using the PIC (particle-in-cell)more » approach, the first such implementation on a conformal, unstructured grid using Whitney basis functions. Examples from applications to the International Linear Collider (ILC), Positron Electron Project-II (PEP-II), Linac Coherent Light Source (LCLS) and other accelerators will be presented to compare the accuracy and computational efficiency of these codes versus their counterparts using structured grids.« less

ls1 mardyn: The Massively Parallel Molecular Dynamics Code for Large Systems.

PubMed

Niethammer, Christoph; Becker, Stefan; Bernreuther, Martin; Buchholz, Martin; Eckhardt, Wolfgang; Heinecke, Alexander; Werth, Stephan; Bungartz, Hans-Joachim; Glass, Colin W; Hasse, Hans; Vrabec, Jadran; Horsch, Martin

2014-10-14

The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures and currently holds the world record for the largest molecular simulation with over four trillion particles. It enables the application of pair potentials to length and time scales that were previously out of scope for molecular dynamics simulation. With an efficient dynamic load balancing scheme, it delivers high scalability even for challenging heterogeneous configurations. Presently, multicenter rigid potential models based on Lennard-Jones sites, point charges, and higher-order polarities are supported. Due to its modular design, ls1 mardyn can be extended to new physical models, methods, and algorithms, allowing future users to tailor it to suit their respective needs. Possible applications include scenarios with complex geometries, such as fluids at interfaces, as well as nonequilibrium molecular dynamics simulation of heat and mass transfer.

Xyce parallel electronic simulator : reference guide.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mei, Ting; Rankin, Eric Lamont; Thornquist, Heidi K.

2011-05-01

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users Guide. The Xyce Parallel Electronic Simulator has been written to support, in a rigorous manner, the simulation needs of the Sandia National Laboratories electrical designers. It is targeted specifically to runmore » on large-scale parallel computing platforms but also runs well on a variety of architectures including single processor workstations. It also aims to support a variety of devices and models specific to Sandia needs. This document is intended to complement the Xyce Users Guide. It contains comprehensive, detailed information about a number of topics pertinent to the usage of Xyce. Included in this document is a netlist reference for the input-file commands and elements supported within Xyce; a command line reference, which describes the available command line arguments for Xyce; and quick-references for users of other circuit codes, such as Orcad's PSpice and Sandia's ChileSPICE.« less

Electronic scraps--recovering of valuable materials from parallel wire cables.

PubMed

de Araújo, Mishene Christie Pinheiro Bezerra; Chaves, Arthur Pinto; Espinosa, Denise Crocce Romano; Tenório, Jorge Alberto Soares

2008-11-01

Every year, the number of discarded electro-electronic products is increasing. For this reason recycling is needed, to avoid wasting non-renewable natural resources. The objective of this work is to study the recycling of materials from parallel wire cable through unit operations of mineral processing. Parallel wire cables are basically composed of polymer and copper. The following unit operations were tested: grinding, size classification, dense medium separation, electrostatic separation, scrubbing, panning, and elutriation. It was observed that the operations used obtained copper and PVC concentrates with a low degree of cross contamination. It was concluded that total liberation of the materials was accomplished after grinding to less than 3 mm, using a cage mill. Separation using panning and elutriation presented the best results in terms of recovery and cross contamination.

3-D Hybrid Kinetic Modeling of the Interaction Between the Solar Wind and Lunar-like Exospheric Pickup Ions in Case of Oblique/ Quasi-Parallel/Parallel Upstream Magnetic Field

NASA Technical Reports Server (NTRS)

Lipatov, A. S.; Farrell, W. M.; Cooper, J. F.; Sittler, E. C., Jr.; Hartle, R. E.

2015-01-01

The interactions between the solar wind and Moon-sized objects are determined by a set of the solar wind parameters and plasma environment of the space objects. The orientation of upstream magnetic field is one of the key factors which determines the formation and structure of bow shock wave/Mach cone or Alfven wing near the obstacle. The study of effects of the direction of the upstream magnetic field on lunar-like plasma environment is the main subject of our investigation in this paper. Photoionization, electron-impact ionization and charge exchange are included in our hybrid model. The computational model includes the self-consistent dynamics of the light (hydrogen (+), helium (+)) and heavy (sodium (+)) pickup ions. The lunar interior is considered as a weakly conducting body. Our previous 2013 lunar work, as reported in this journal, found formation of a triple structure of the Mach cone near the Moon in the case of perpendicular upstream magnetic field. Further advances in modeling now reveal the presence of strong wave activity in the upstream solar wind and plasma wake in the cases of quasiparallel and parallel upstream magnetic fields. However, little wave activity is found for the opposite case with a perpendicular upstream magnetic field. The modeling does not show a formation of the Mach cone in the case of theta(Sub B,U) approximately equal to 0 degrees.

Ab Initio Reactive Computer Aided Molecular Design

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martínez, Todd J.

Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. This then opens the possibility of new discovery-based approaches to chemical reactivity, such as the recently proposed ab initio nanoreactor. Here, we arguemore » that due to these and other recent advances, the holy grail of computational discovery for complex chemical reactivity is rapidly coming within our reach.« less

Plasma dynamics on current-carrying magnetic flux tubes

NASA Technical Reports Server (NTRS)

Swift, Daniel W.

1992-01-01

A 1D numerical simulation is used to investigate the evolution of a plasma in a current-carrying magnetic flux tube of variable cross section. A large potential difference, parallel to the magnetic field, is applied across the domain. The result is that density minimum tends to deepen, primarily in the cathode end, and the entire potential drop becomes concentrated across the region of density minimum. The evolution of the simulation shows some sensitivity to particle boundary conditions, but the simulations inevitably evolve into a final state with a nearly stationary double layer near the cathode end. The simulation results are at sufficient variance with observations that it appears unlikely that auroral electrons can be explained by a simple process of acceleration through a field-aligned potential drop.

Ab Initio Reactive Computer Aided Molecular Design

DOE PAGES

Martínez, Todd J.

2017-03-21

Few would dispute that theoretical chemistry tools can now provide keen insights into chemical phenomena. Yet the holy grail of efficient and reliable prediction of complex reactivity has remained elusive. Fortunately, recent advances in electronic structure theory based on the concepts of both element- and rank-sparsity, coupled with the emergence of new highly parallel computer architectures, have led to a significant increase in the time and length scales which can be simulated using first principles molecular dynamics. This then opens the possibility of new discovery-based approaches to chemical reactivity, such as the recently proposed ab initio nanoreactor. Here, we arguemore » that due to these and other recent advances, the holy grail of computational discovery for complex chemical reactivity is rapidly coming within our reach.« less

Femtosecond-laser-induced nonadiabatic alignment in photoexcited pyrimidine

NASA Astrophysics Data System (ADS)

Li, Shuai; Ling, Fengzi; Wang, Yanmei; Long, Jinyou; Deng, Xulan; Jin, Bing; Zhang, Bing

2017-09-01

The rotational wave-packet dynamics in electronically excited pyrimidine induced by a femtosecond laser pulse at 321.5 nm has been studied by time-resolved mass spectroscopy and photoelectron velocity-map imaging. The rotational revival features at 81.3 ps, which are the direct manifestation of field-free nonadiabatic alignment, are clearly observed in both the time-dependent ion yields and photoelectron angular distributions. In particular, the out-of-phase recurrences in the parent-ion and fragment-ions transients indicate the different directions of the ionization transition-dipole moments for the generation of the parent ion and fragment ions. By tuning the polarization of the probe light parallel or perpendicular to that of the pump light, we demonstrate the potential application of nonadiabatic alignment to manipulate the branching ratio of photoionization products.

Xyce™ Parallel Electronic Simulator Reference Guide, Version 6.5

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R.; Aadithya, Karthik V.; Mei, Ting

2016-06-01

This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users’ Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users’ Guide. The information herein is subject to change without notice. Copyright © 2002-2016 Sandia Corporation. All rights reserved.

Computational mechanics analysis tools for parallel-vector supercomputers

NASA Technical Reports Server (NTRS)

Storaasli, Olaf O.; Nguyen, Duc T.; Baddourah, Majdi; Qin, Jiangning

1993-01-01

Computational algorithms for structural analysis on parallel-vector supercomputers are reviewed. These parallel algorithms, developed by the authors, are for the assembly of structural equations, 'out-of-core' strategies for linear equation solution, massively distributed-memory equation solution, unsymmetric equation solution, general eigensolution, geometrically nonlinear finite element analysis, design sensitivity analysis for structural dynamics, optimization search analysis and domain decomposition. The source code for many of these algorithms is available.

Computer architecture evaluation for structural dynamics computations: Project summary

NASA Technical Reports Server (NTRS)

Standley, Hilda M.

1989-01-01

The intent of the proposed effort is the examination of the impact of the elements of parallel architectures on the performance realized in a parallel computation. To this end, three major projects are developed: a language for the expression of high level parallelism, a statistical technique for the synthesis of multicomputer interconnection networks based upon performance prediction, and a queueing model for the analysis of shared memory hierarchies.

Multiprocessing the Sieve of Eratosthenes

NASA Technical Reports Server (NTRS)

Bokhari, S.

1986-01-01

The Sieve of Eratosthenes for finding prime numbers in recent years has seen much use as a benchmark algorithm for serial computers while its intrinsically parallel nature has gone largely unnoticed. The implementation of a parallel version of this algorithm for a real parallel computer, the Flex/32, is described and its performance discussed. It is shown that the algorithm is sensitive to several fundamental performance parameters of parallel machines, such as spawning time, signaling time, memory access, and overhead of process switching. Because of the nature of the algorithm, it is impossible to get any speedup beyond 4 or 5 processors unless some form of dynamic load balancing is employed. We describe the performance of our algorithm with and without load balancing and compare it with theoretical lower bounds and simulated results. It is straightforward to understand this algorithm and to check the final results. However, its efficient implementation on a real parallel machine requires thoughtful design, especially if dynamic load balancing is desired. The fundamental operations required by the algorithm are very simple: this means that the slightest overhead appears prominently in performance data. The Sieve thus serves not only as a very severe test of the capabilities of a parallel processor but is also an interesting challenge for the programmer.

Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zamora, Richard James; Voter, Arthur F.; Perez, Danny

Due to its unrivaled ability to predict the dynamical evolution of interacting atoms, molecular dynamics (MD) is a widely used computational method in theoretical chemistry, physics, biology, and engineering. Despite its success, MD is only capable of modeling time scales within several orders of magnitude of thermal vibrations, leaving out many important phenomena that occur at slower rates. The Temperature Accelerated Dynamics (TAD) method overcomes this limitation by thermally accelerating the state-to-state evolution captured by MD. Due to the algorithmically complex nature of the serial TAD procedure, implementations have yet to improve performance by parallelizing the concurrent exploration of multiplemore » states. Here we utilize a discrete event-based application simulator to introduce and explore a new Speculatively Parallel TAD (SpecTAD) method. We investigate the SpecTAD algorithm, without a full-scale implementation, by constructing an application simulator proxy (SpecTADSim). Finally, following this method, we discover that a nontrivial relationship exists between the optimal SpecTAD parameter set and the number of CPU cores available at run-time. Furthermore, we find that a majority of the available SpecTAD boost can be achieved within an existing TAD application using relatively simple algorithm modifications.« less

Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics

DOE PAGES

Zamora, Richard James; Voter, Arthur F.; Perez, Danny; ...

2016-12-01

Due to its unrivaled ability to predict the dynamical evolution of interacting atoms, molecular dynamics (MD) is a widely used computational method in theoretical chemistry, physics, biology, and engineering. Despite its success, MD is only capable of modeling time scales within several orders of magnitude of thermal vibrations, leaving out many important phenomena that occur at slower rates. The Temperature Accelerated Dynamics (TAD) method overcomes this limitation by thermally accelerating the state-to-state evolution captured by MD. Due to the algorithmically complex nature of the serial TAD procedure, implementations have yet to improve performance by parallelizing the concurrent exploration of multiplemore » states. Here we utilize a discrete event-based application simulator to introduce and explore a new Speculatively Parallel TAD (SpecTAD) method. We investigate the SpecTAD algorithm, without a full-scale implementation, by constructing an application simulator proxy (SpecTADSim). Finally, following this method, we discover that a nontrivial relationship exists between the optimal SpecTAD parameter set and the number of CPU cores available at run-time. Furthermore, we find that a majority of the available SpecTAD boost can be achieved within an existing TAD application using relatively simple algorithm modifications.« less

Parallel electric fields detected via conjugate electron echoes during the Echo 7 sounding rocket flight

NASA Technical Reports Server (NTRS)

Nemzek, R. J.; Winckler, J. R.

1991-01-01

Electron detectors on the Echo 7 active sounding rocket experiment measured 'conjugate echoes' resulting from artificial electron beam injections. Analysis of the drift motion of the electrons after a complete bounce leads to measurements of the magnetospheric convection electric field mapped to ionospheric altitudes. The magnetospheric field was highly variable, changing by tens of mV/m on time scales of as little as hundreds of millisec. While the smallest-scale magnetospheric field irregularities were mapped out by ionospheric conductivity, larger-scale features were enhanced by up to 50 mV/m in the ionosphere. The mismatch between magnetospheric and ionspheric convection fields indicates a violation of the equipotential field line condition. The parallel fields occurred in regions roughly 10 km across and probably supported a total potential drop of 10-100 V.

Ab initio molecular simulations with numeric atom-centered orbitals

NASA Astrophysics Data System (ADS)

Blum, Volker; Gehrke, Ralf; Hanke, Felix; Havu, Paula; Havu, Ville; Ren, Xinguo; Reuter, Karsten; Scheffler, Matthias

2009-11-01

We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. The full algorithmic framework described here is embodied in the Fritz Haber Institute "ab initio molecular simulations" (FHI-aims) computer program package. Its comprehensive description should be relevant to any other first-principles implementation based on NAOs. The focus here is on density-functional theory (DFT) in the local and semilocal (generalized gradient) approximations, but an extension to hybrid functionals, Hartree-Fock theory, and MP2/GW electron self-energies for total energies and excited states is possible within the same underlying algorithms. An all-electron/full-potential treatment that is both computationally efficient and accurate is achieved for periodic and cluster geometries on equal footing, including relaxation and ab initio molecular dynamics. We demonstrate the construction of transferable, hierarchical basis sets, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set. Since all basis functions are strictly localized, the otherwise computationally dominant grid-based operations scale as O(N) with system size N. Together with a scalar-relativistic treatment, the basis sets provide access to all elements from light to heavy. Both low-communication parallelization of all real-space grid based algorithms and a ScaLapack-based, customized handling of the linear algebra for all matrix operations are possible, guaranteeing efficient scaling (CPU time and memory) up to massively parallel computer systems with thousands of CPUs.

The NAS parallel benchmarks

NASA Technical Reports Server (NTRS)

Bailey, D. H.; Barszcz, E.; Barton, J. T.; Carter, R. L.; Lasinski, T. A.; Browning, D. S.; Dagum, L.; Fatoohi, R. A.; Frederickson, P. O.; Schreiber, R. S.

1991-01-01

A new set of benchmarks has been developed for the performance evaluation of highly parallel supercomputers in the framework of the NASA Ames Numerical Aerodynamic Simulation (NAS) Program. These consist of five 'parallel kernel' benchmarks and three 'simulated application' benchmarks. Together they mimic the computation and data movement characteristics of large-scale computational fluid dynamics applications. The principal distinguishing feature of these benchmarks is their 'pencil and paper' specification-all details of these benchmarks are specified only algorithmically. In this way many of the difficulties associated with conventional benchmarking approaches on highly parallel systems are avoided.

Two-fluid description of wave-particle interactions in strong Buneman turbulence

NASA Astrophysics Data System (ADS)

Che, H.

2014-06-01

To understand the nature of anomalous resistivity in magnetic reconnection, we investigate turbulence-induced momentum transport and energy dissipation while a plasma is unstable to the Buneman instability in force-free current sheets. Using 3D particle-in-cell simulations, we find that the macroscopic effects generated by wave-particle interactions in Buneman instability can be approximately described by a set of electron fluid equations. We show that both energy dissipation and momentum transport along electric current in the current layer are locally quasi-static, but globally dynamic and irreversible. Turbulent drag dissipates both the streaming energy of the current sheet and the associated magnetic energy. The net loss of streaming energy is converted into the electron component heat conduction parallel to the magnetic field and increases the electron Boltzmann entropy. The growth of self-sustained Buneman waves satisfies a Bernoulli-like equation that relates the turbulence-induced convective momentum transport and thermal momentum transport. Electron trapping and de-trapping drive local momentum transports, while phase mixing converts convective momentum into thermal momentum. The drag acts like a micro-macro link in the anomalous heating processes. The decrease of magnetic field maintains an inductive electric field that re-accelerates electrons, but most of the magnetic energy is dissipated and converted into the component heat of electrons perpendicular to the magnetic field. This heating process is decoupled from the heating of Buneman instability in the current sheets. Ion heating is weak but ions play an important role in assisting energy exchanges between waves and electrons. Cold ion fluid equations together with our electron fluid equations form a complete set of equations that describes the occurrence, growth, saturation and decay of the Buneman instability.

Kinematics and dynamics of robotic systems with multiple closed loops

NASA Astrophysics Data System (ADS)

Zhang, Chang-De

The kinematics and dynamics of robotic systems with multiple closed loops, such as Stewart platforms, walking machines, and hybrid manipulators, are studied. In the study of kinematics, focus is on the closed-form solutions of the forward position analysis of different parallel systems. A closed-form solution means that the solution is expressed as a polynomial in one variable. If the order of the polynomial is less than or equal to four, the solution has analytical closed-form. First, the conditions of obtaining analytical closed-form solutions are studied. For a Stewart platform, the condition is found to be that one rotational degree of freedom of the output link is decoupled from the other five. Based on this condition, a class of Stewart platforms which has analytical closed-form solution is formulated. Conditions of analytical closed-form solution for other parallel systems are also studied. Closed-form solutions of forward kinematics for walking machines and multi-fingered grippers are then studied. For a parallel system with three three-degree-of-freedom subchains, there are 84 possible ways to select six independent joints among nine joints. These 84 ways can be classified into three categories: Category 3:3:0, Category 3:2:1, and Category 2:2:2. It is shown that the first category has no solutions; the solutions of the second category have analytical closed-form; and the solutions of the last category are higher order polynomials. The study is then extended to a nearly general Stewart platform. The solution is a 20th order polynomial and the Stewart platform has a maximum of 40 possible configurations. Also, the study is extended to a new class of hybrid manipulators which consists of two serially connected parallel mechanisms. In the study of dynamics, a computationally efficient method for inverse dynamics of manipulators based on the virtual work principle is developed. Although this method is comparable with the recursive Newton-Euler method for serial manipulators, its advantage is more noteworthy when applied to parallel systems. An approach of inverse dynamics of a walking machine is also developed, which includes inverse dynamic modeling, foot force distribution, and joint force/torque allocation.

On the generation of double layers from ion- and electron-acoustic instabilities

NASA Astrophysics Data System (ADS)

Fu, Xiangrong; Cowee, Misa M.; Gary, S. Peter; Winske, Dan

2016-03-01

A plasma double layer (DL) is a nonlinear electrostatic structure that carries a uni-polar electric field parallel to the background magnetic field due to local charge separation. Past studies showed that DLs observed in space plasmas are mostly associated with the ion acoustic instability. Recent Van Allen Probes observations of parallel electric field structures traveling much faster than the ion acoustic speed have motivated a computational study to test the hypothesis that a new type of DLs—electron acoustic DLs—generated from the electron acoustic instability are responsible for these electric fields. Nonlinear particle-in-cell simulations yield negative results, i.e., the hypothetical electron acoustic DLs cannot be formed in a way similar to ion acoustic DLs. Linear theory analysis and the simulations show that the frequencies of electron acoustic waves are too high for ions to respond and maintain charge separation required by DLs. However, our results do show that local density perturbations in a two-electron-component plasma can result in unipolar-like electric field structures that propagate at the electron thermal speed, suggesting another potential explanation for the observations.

Advanced PIC-MCC simulation for the investigation of step-ionization effect in intermediate-pressure capacitively coupled plasmas

NASA Astrophysics Data System (ADS)

Kim, Jin Seok; Hur, Min Young; Kim, Chang Ho; Kim, Ho Jun; Lee, Hae June

2018-03-01

A two-dimensional parallelized particle-in-cell simulation has been developed to simulate a capacitively coupled plasma reactor. The parallelization using graphics processing units is applied to resolve the heavy computational load. It is found that the step-ionization plays an important role in the intermediate gas pressure of a few Torr. Without the step-ionization, the average electron density decreases while the effective electron temperature increases with the increase of gas pressure at a fixed power. With the step-ionization, however, the average electron density increases while the effective electron temperature decreases with the increase of gas pressure. The cases with the step-ionization agree well with the tendency of experimental measurement. The electron energy distribution functions show that the population of electrons having intermediate energy from 4.2 to 12 eV is relaxed by the step-ionization. Also, it was observed that the power consumption by the electrons is increasing with the increase of gas pressure by the step-ionization process, while the power consumption by the ions decreases with the increase of gas pressure.

Synthesis and Evaluation of A High Precision 3D-Printed Ti6Al4V Compliant Parallel Manipulator

NASA Astrophysics Data System (ADS)

Pham, Minh Tuan; Teo, Tat Joo; Huat Yeo, Song; Wang, Pan; Nai, Mui Ling Sharon

2017-12-01

A novel 3D printed compliant parallel manipulator (CPM) with θX - θX - Z motions is presented in this paper. This CPM is synthesized using the beam-based method, a new structural optimization approach, to achieve optimized stiffness properties with targeted dynamic behavior. The CPM performs high non-actuating stiffness based on the predicted stiffness ratios of about 3600 for translations and 570 for rotations, while the dynamic response is fast with the targeted first resonant mode of 100Hz. A prototype of the synthesized CPM is fabricated using the electron beam melting (EBM) technology with Ti6Al4V material. Driven by three voice-coil (VC) motors, the CPM demonstrated a positioning resolution of 50nm along the Z axis and an angular resolution of ~0.3 “about the X and Y axes, the positioning accuracy is also good with the measured values of ±25.2nm and ±0.17” for the translation and rotations respectively. Experimental investigation also shows that this large workspace CPM has a first resonant mode of 98Hz and the stiffness behavior matches the prediction with the highest deviation of 11.2%. Most importantly, the full workspace of 10° × 10° × 7mm of the proposed CPM can be achieved, that demonstrates 3D printed compliant mechanisms can perform large elastic deformation. The obtained results show that CPMs printed by EBM technology have predictable mechanical characteristics and are applicable in precise positioning systems.

Effect of alignment of easy axes on dynamic magnetization of immobilized magnetic nanoparticles

NASA Astrophysics Data System (ADS)

Yoshida, Takashi; Matsugi, Yuki; Tsujimura, Naotaka; Sasayama, Teruyoshi; Enpuku, Keiji; Viereck, Thilo; Schilling, Meinhard; Ludwig, Frank

2017-04-01

In some biomedical applications of magnetic nanoparticles (MNPs), the particles are physically immobilized. In this study, we explore the effect of the alignment of the magnetic easy axes on the dynamic magnetization of immobilized MNPs under an AC excitation field. We prepared three immobilized MNP samples: (1) a sample in which easy axes are randomly oriented, (2) a parallel-aligned sample in which easy axes are parallel to the AC field, and (3) an orthogonally aligned sample in which easy axes are perpendicular to the AC field. First, we show that the parallel-aligned sample has the largest hysteresis in the magnetization curve and the largest harmonic magnetization spectra, followed by the randomly oriented and orthogonally aligned samples. For example, 1.6-fold increase was observed in the area of the hysteresis loop of the parallel-aligned sample compared to that of the randomly oriented sample. To quantitatively discuss the experimental results, we perform a numerical simulation based on a Fokker-Planck equation, in which probability distributions for the directions of the easy axes are taken into account in simulating the prepared MNP samples. We obtained quantitative agreement between experiment and simulation. These results indicate that the dynamic magnetization of immobilized MNPs is significantly affected by the alignment of the easy axes.

Xyce Parallel Electronic Simulator Users' Guide Version 6.7.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keiter, Eric R.; Aadithya, Karthik Venkatraman; Mei, Ting

This manual describes the use of the Xyce Parallel Electronic Simulator. Xyce has been designed as a SPICE-compatible, high-performance analog circuit simulator, and has been written to support the simulation needs of the Sandia National Laboratories electrical designers. This development has focused on improving capability over the current state-of-the-art in the following areas: Capability to solve extremely large circuit problems by supporting large-scale parallel com- puting platforms (up to thousands of processors). This includes support for most popular parallel and serial computers. A differential-algebraic-equation (DAE) formulation, which better isolates the device model package from solver algorithms. This allows one tomore » develop new types of analysis without requiring the implementation of analysis-specific device models. Device models that are specifically tailored to meet Sandia's needs, including some radiation- aware devices (for Sandia users only). Object-oriented code design and implementation using modern coding practices. Xyce is a parallel code in the most general sense of the phrase -- a message passing parallel implementation -- which allows it to run efficiently a wide range of computing platforms. These include serial, shared-memory and distributed-memory parallel platforms. Attention has been paid to the specific nature of circuit-simulation problems to ensure that optimal parallel efficiency is achieved as the number of processors grows. The information herein is subject to change without notice. Copyright c 2002-2017 Sandia Corporation. All rights reserved. Trademarks Xyce TM Electronic Simulator and Xyce TM are trademarks of Sandia Corporation. Orcad, Orcad Capture, PSpice and Probe are registered trademarks of Cadence Design Systems, Inc. Microsoft, Windows and Windows 7 are registered trademarks of Microsoft Corporation. Medici, DaVinci and Taurus are registered trademarks of Synopsys Corporation. Amtec and TecPlot are trademarks of Amtec Engineering, Inc. All other trademarks are property of their respective owners. Contacts World Wide Web http://xyce.sandia.gov https://info.sandia.gov/xyce (Sandia only) Email xyce@sandia.gov (outside Sandia) xyce-sandia@sandia.gov (Sandia only) Bug Reports (Sandia only) http://joseki-vm.sandia.gov/bugzilla http://morannon.sandia.gov/bugzilla« less

Evaluation of a new parallel numerical parameter optimization algorithm for a dynamical system

NASA Astrophysics Data System (ADS)

Duran, Ahmet; Tuncel, Mehmet

2016-10-01

It is important to have a scalable parallel numerical parameter optimization algorithm for a dynamical system used in financial applications where time limitation is crucial. We use Message Passing Interface parallel programming and present such a new parallel algorithm for parameter estimation. For example, we apply the algorithm to the asset flow differential equations that have been developed and analyzed since 1989 (see [3-6] and references contained therein). We achieved speed-up for some time series to run up to 512 cores (see [10]). Unlike [10], we consider more extensive financial market situations, for example, in presence of low volatility, high volatility and stock market price at a discount/premium to its net asset value with varying magnitude, in this work. Moreover, we evaluated the convergence of the model parameter vector, the nonlinear least squares error and maximum improvement factor to quantify the success of the optimization process depending on the number of initial parameter vectors.