Improving Simulated Annealing by Recasting it as a Non-Cooperative Game

NASA Technical Reports Server (NTRS)

Wolpert, David; Bandari, Esfandiar; Tumer, Kagan

2001-01-01

The game-theoretic field of COllective INtelligence (COIN) concerns the design of computer-based players engaged in a non-cooperative game so that as those players pursue their self-interests, a pre-specified global goal for the collective computational system is achieved "as a side-effect". Previous implementations of COIN algorithms have outperformed conventional techniques by up to several orders of magnitude, on domains ranging from telecommunications control to optimization in congestion problems. Recent mathematical developments have revealed that these previously developed game-theory-motivated algorithms were based on only two of the three factors determining performance. Consideration of only the third factor would instead lead to conventional optimization techniques like simulated annealing that have little to do with non-cooperative games. In this paper we present an algorithm based on all three terms at once. This algorithm can be viewed as a way to modify simulated annealing by recasting it as a non-cooperative game, with each variable replaced by a player. This recasting allows us to leverage the intelligent behavior of the individual players to substantially improve the exploration step of the simulated annealing. Experiments are presented demonstrating that this recasting improves simulated annealing by several orders of magnitude for spin glass relaxation and bin-packing.

Quantum annealing versus classical machine learning applied to a simplified computational biology problem

PubMed Central

Li, Richard Y.; Di Felice, Rosa; Rohs, Remo; Lidar, Daniel A.

2018-01-01

Transcription factors regulate gene expression, but how these proteins recognize and specifically bind to their DNA targets is still debated. Machine learning models are effective means to reveal interaction mechanisms. Here we studied the ability of a quantum machine learning approach to predict binding specificity. Using simplified datasets of a small number of DNA sequences derived from actual binding affinity experiments, we trained a commercially available quantum annealer to classify and rank transcription factor binding. The results were compared to state-of-the-art classical approaches for the same simplified datasets, including simulated annealing, simulated quantum annealing, multiple linear regression, LASSO, and extreme gradient boosting. Despite technological limitations, we find a slight advantage in classification performance and nearly equal ranking performance using the quantum annealer for these fairly small training data sets. Thus, we propose that quantum annealing might be an effective method to implement machine learning for certain computational biology problems. PMID:29652405

Effect of Annealing Treatment on Mechanical Properties of Nanocrystalline α-iron: an Atomistic Study

PubMed Central

Tong, Xuhang; Zhang, Hao; Li, D. Y.

2015-01-01

Claims are often found in the literature that metallic materials can be nanocrystallized by severe plastic deformation (SPD). However, SPD does not generate a well-defined nanocrystalline (NC) material, which can be achieved by subsequent annealing/recovery treatment. In this study, molecular dynamics (MD) simulation is employed to study the effect of annealing on structure and mechanical properties of cyclic deformed NC α-iron, which simulates SPD-processed α-iron. It is demonstrated that grain boundaries in the deformed NC α-iron evolve to a more equilibrium state during annealing, eliminating or minimizing the residual stress. The annealing treatment increases the system's strength by reducing dislocation emission sources, and improves material ductility through strengthening grain boundaries' resistance to intergranular cracks. The results indicate that the annealing treatment is an essential process for obtaining a well-defined NC structure with superior mechanical properties. PMID:25675978

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

Doualle, T.; Gallais, L., E-mail: laurent.gallais@fresnel.fr; Cormont, P.

We investigate the effect of different heat treatments on the laser-induced damage probabilities of fused silica samples. Isothermal annealing in a furnace is applied, with different temperatures in the range 700–1100 °C and 12 h annealing time, to super-polished fused silica samples. The surface flatness and laser damage probabilities at 3 ns, 351 nm are measured before and after the different annealing procedures. We have found a significant improvement of the initial laser damage probabilities of the silica surface after annealing at 1050 °C for 12 h. A similar study has been conducted on CO{sub 2} laser-processed sites on the surface of the samples. Before andmore » after annealing, we have studied the morphology of the sites, the evolution of residual stress, and the laser-induced damage threshold measured at 351 nm, 3 ns. In this case, we observe that the laser damage resistance of the laser created craters can reach the damage level of the bare fused silica surface after the annealing process, with a complete stress relieve. The obtained results are then compared to the case of local annealing process by CO{sub 2} laser irradiation during 1 s, and we found similar improvements in both cases. The different results obtained in the study are compared to numerical simulations made with a thermo-mechanical model based on finite-element method that allows the simulation of the isothermal or the local annealing process, the evolution of stress and fictive temperature. The simulation results were found to be very consistent with experimental observations for the stresses evolution after annealing and estimation of the heat affected area during laser-processing based on the density dependence with fictive temperature. Following this work, the temperature for local annealing should reach 1330–1470 °C for an optimized reduction of damage probability and be below the threshold for material removal, whereas furnace annealing should be kept below the annealing point to avoid sample deformation.« less

Structure of aqueous proline via parallel tempering molecular dynamics and neutron diffraction.

PubMed

Troitzsch, R Z; Martyna, G J; McLain, S E; Soper, A K; Crain, J

2007-07-19

The structure of aqueous L-proline amino acid has been the subject of much debate centering on the validity of various proposed models, differing widely in the extent to which local and long-range correlations are present. Here, aqueous proline is investigated by atomistic, replica exchange molecular dynamics simulations, and the results are compared to neutron diffraction and small angle neutron scattering (SANS) data, which have been reported recently (McLain, S.; Soper, A.; Terry, A.; Watts, A. J. Phys. Chem. B 2007, 111, 4568). Comparisons between neutron experiments and simulation are made via the static structure factor S(Q) which is measured and computed from several systems with different H/D isotopic compositions at a concentration of 1:20 molar ratio. Several different empirical water models (TIP3P, TIP4P, and SPC/E) in conjunction with the CHARMM22 force field are investigated. Agreement between experiment and simulation is reasonably good across the entire Q range although there are significant model-dependent variations in some cases. In general, agreement is improved slightly upon application of approximate quantum corrections obtained from gas-phase path integral simulations. Dimers and short oligomeric chains formed by hydrogen bonds (frequently bifurcated) coexist with apolar (hydrophobic) contacts. These emerge as the dominant local motifs in the mixture. Evidence for long-range association is more equivocal: No long-range structures form spontaneously in the MD simulations, and no obvious low-Q signature is seen in the SANS data. Moreover, associations introduced artificially to replicate a long-standing proposed mesoscale structure for proline correlations as an initial condition are annealed out by parallel tempering MD simulations. However, some small residual aggregates do remain, implying a greater degree of long-range order than is apparent in the SANS data.

Quantum Spin Glasses, Annealing and Computation

NASA Astrophysics Data System (ADS)

Chakrabarti, Bikas K.; Inoue, Jun-ichi; Tamura, Ryo; Tanaka, Shu

2017-05-01

List of tables; List of figures, Preface; 1. Introduction; Part I. Quantum Spin Glass, Annealing and Computation: 2. Classical spin models from ferromagnetic spin systems to spin glasses; 3. Simulated annealing; 4. Quantum spin glass; 5. Quantum dynamics; 6. Quantum annealing; Part II. Additional Notes: 7. Notes on adiabatic quantum computers; 8. Quantum information and quenching dynamics; 9. A brief historical note on the studies of quantum glass, annealing and computation.

Analysis and optimization of population annealing

NASA Astrophysics Data System (ADS)

Amey, Christopher; Machta, Jonathan

2018-03-01

Population annealing is an easily parallelizable sequential Monte Carlo algorithm that is well suited for simulating the equilibrium properties of systems with rough free-energy landscapes. In this work we seek to understand and improve the performance of population annealing. We derive several useful relations between quantities that describe the performance of population annealing and use these relations to suggest methods to optimize the algorithm. These optimization methods were tested by performing large-scale simulations of the three-dimensional (3D) Edwards-Anderson (Ising) spin glass and measuring several observables. The optimization methods were found to substantially decrease the amount of computational work necessary as compared to previously used, unoptimized versions of population annealing. We also obtain more accurate values of several important observables for the 3D Edwards-Anderson model.

Efficient generation of low-energy folded states of a model protein

NASA Astrophysics Data System (ADS)

Gordon, Heather L.; Kwan, Wai Kei; Gong, Chunhang; Larrass, Stefan; Rothstein, Stuart M.

2003-01-01

A number of short simulated annealing runs are performed on a highly-frustrated 46-"residue" off-lattice model protein. We perform, in an iterative fashion, a principal component analysis of the 946 nonbonded interbead distances, followed by two varieties of cluster analyses: hierarchical and k-means clustering. We identify several distinct sets of conformations with reasonably consistent cluster membership. Nonbonded distance constraints are derived for each cluster and are employed within a distance geometry approach to generate many new conformations, previously unidentified by the simulated annealing experiments. Subsequent analyses suggest that these new conformations are members of the parent clusters from which they were generated. Furthermore, several novel, previously unobserved structures with low energy were uncovered, augmenting the ensemble of simulated annealing results, and providing a complete distribution of low-energy states. The computational cost of this approach to generating low-energy conformations is small when compared to the expense of further Monte Carlo simulated annealing runs.

Reaching extended length-scales with temperature-accelerated dynamics

NASA Astrophysics Data System (ADS)

Amar, Jacques G.; Shim, Yunsic

2013-03-01

In temperature-accelerated dynamics (TAD) a high-temperature molecular dynamics (MD) simulation is used to accelerate the search for the next low-temperature activated event. While TAD has been quite successful in extending the time-scales of simulations of non-equilibrium processes, due to the fact that the computational work scales approximately as the cube of the number of atoms, until recently only simulations of relatively small systems have been carried out. Recently, we have shown that by combining spatial decomposition with our synchronous sublattice algorithm, significantly improved scaling is possible. However, in this approach the size of activated events is limited by the processor size while the dynamics is not exact. Here we discuss progress in developing an alternate approach in which high-temperature parallel MD along with localized saddle-point (LSAD) calculations, are used to carry out TAD simulations without restricting the size of activated events while keeping the dynamics ``exact'' within the context of harmonic transition-state theory. In tests of our LSAD method applied to Ag/Ag(100) annealing and Cu/Cu(100) growth simulations we find significantly improved scaling of TAD, while maintaining a negligibly small error in the energy barriers. Supported by NSF DMR-0907399.

Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations

NASA Technical Reports Server (NTRS)

Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias

2015-01-01

Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.

Thin-film designs by simulated annealing

NASA Astrophysics Data System (ADS)

Boudet, T.; Chaton, P.; Herault, L.; Gonon, G.; Jouanet, L.; Keller, P.

1996-11-01

With the increasing power of computers, new methods in synthesis of optical multilayer systems have appeared. Among these, the simulated-annealing algorithm has proved its efficiency in several fields of physics. We propose to show its performances in the field of optical multilayer systems through different filter designs.

Asset Allocation to Cover a Region of Piracy

DTIC Science & Technology

2011-09-01

1087-1092. 8. Kirkpatrick, S., Optimization by Simulated Annealing. Science, 1983. 220(4598): p. 671-680. 9. Daskin , M. S., A bibliography for some...... a uniform piracy risk and where some areas are more vulnerable than others. Simulated annealing was used to allocate the patrolling naval assets

Cyclic Solvent Vapor Annealing for Rapid, Robust Vertical Orientation of Features in BCP Thin Films

NASA Astrophysics Data System (ADS)

Paradiso, Sean; Delaney, Kris; Fredrickson, Glenn

2015-03-01

Methods for reliably controlling block copolymer self assembly have seen much attention over the past decade as new applications for nanostructured thin films emerge in the fields of nanopatterning and lithography. While solvent assisted annealing techniques are established as flexible and simple methods for achieving long range order, solvent annealing alone exhibits a very weak thermodynamic driving force for vertically orienting domains with respect to the free surface. To address the desire for oriented features, we have investigated a cyclic solvent vapor annealing (CSVA) approach that combines the mobility benefits of solvent annealing with selective stress experienced by structures oriented parallel to the free surface as the film is repeatedly swollen with solvent and dried. Using dynamical self-consistent field theory (DSCFT) calculations, we establish the conditions under which the method significantly outperforms both static and cyclic thermal annealing and implicate the orientation selection as a consequence of the swelling/deswelling process. Our results suggest that CSVA may prove to be a potent method for the rapid formation of highly ordered, vertically oriented features in block copolymer thin films.

Improving Simulated Annealing by Replacing Its Variables with Game-Theoretic Utility Maximizers

NASA Technical Reports Server (NTRS)

Wolpert, David H.; Bandari, Esfandiar; Tumer, Kagan

2001-01-01

The game-theory field of Collective INtelligence (COIN) concerns the design of computer-based players engaged in a non-cooperative game so that as those players pursue their self-interests, a pre-specified global goal for the collective computational system is achieved as a side-effect. Previous implementations of COIN algorithms have outperformed conventional techniques by up to several orders of magnitude, on domains ranging from telecommunications control to optimization in congestion problems. Recent mathematical developments have revealed that these previously developed algorithms were based on only two of the three factors determining performance. Consideration of only the third factor would instead lead to conventional optimization techniques like simulated annealing that have little to do with non-cooperative games. In this paper we present an algorithm based on all three terms at once. This algorithm can be viewed as a way to modify simulated annealing by recasting it as a non-cooperative game, with each variable replaced by a player. This recasting allows us to leverage the intelligent behavior of the individual players to substantially improve the exploration step of the simulated annealing. Experiments are presented demonstrating that this recasting significantly improves simulated annealing for a model of an economic process run over an underlying small-worlds topology. Furthermore, these experiments reveal novel small-worlds phenomena, and highlight the shortcomings of conventional mechanism design in bounded rationality domains.

Multi-thread parallel algorithm for reconstructing 3D large-scale porous structures

NASA Astrophysics Data System (ADS)

Ju, Yang; Huang, Yaohui; Zheng, Jiangtao; Qian, Xu; Xie, Heping; Zhao, Xi

2017-04-01

Geomaterials inherently contain many discontinuous, multi-scale, geometrically irregular pores, forming a complex porous structure that governs their mechanical and transport properties. The development of an efficient reconstruction method for representing porous structures can significantly contribute toward providing a better understanding of the governing effects of porous structures on the properties of porous materials. In order to improve the efficiency of reconstructing large-scale porous structures, a multi-thread parallel scheme was incorporated into the simulated annealing reconstruction method. In the method, four correlation functions, which include the two-point probability function, the linear-path functions for the pore phase and the solid phase, and the fractal system function for the solid phase, were employed for better reproduction of the complex well-connected porous structures. In addition, a random sphere packing method and a self-developed pre-conditioning method were incorporated to cast the initial reconstructed model and select independent interchanging pairs for parallel multi-thread calculation, respectively. The accuracy of the proposed algorithm was evaluated by examining the similarity between the reconstructed structure and a prototype in terms of their geometrical, topological, and mechanical properties. Comparisons of the reconstruction efficiency of porous models with various scales indicated that the parallel multi-thread scheme significantly shortened the execution time for reconstruction of a large-scale well-connected porous model compared to a sequential single-thread procedure.

Electron trapping in rad-hard RCA IC's irradiated with electrons and gamma rays

NASA Technical Reports Server (NTRS)

Danchenko, V.; Brashears, S. S.; Fang, P. H.

1984-01-01

Enhanced electron trapping has been observed in n-channels of rad-hard CMOS devices due to electron and gamma-ray irradiation. Room-temperature annealing results in a positive shift in the threshold potential far beyond its initial value. The slope of the annealing curve immediately after irradiation was found to depend strongly on the gate bias applied during irradiation. Some dependence was also observed on the electron dose rate. No clear dependence on energy and shielding over a delidded device was observed. The threshold shift is probably due to electron trapping at the radiation-induced interface states and tunneling of electrons through the oxide-silicon energy barrier to fill the radiation-induced electron traps. A mathematical analysis, based on two parallel annealing kinetics, hole annealing and electron trapping, is applied to the data for various electron dose rates.

Modeling Effects of Annealing on Coal Char Reactivity to O 2 and CO 2 , Based on Preparation Conditions

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

Holland, Troy; Bhat, Sham; Marcy, Peter

Oxy-fired coal combustion is a promising potential carbon capture technology. Predictive computational fluid dynamics (CFD) simulations are valuable tools in evaluating and deploying oxyfuel and other carbon capture technologies, either as retrofit technologies or for new construction. However, accurate predictive combustor simulations require physically realistic submodels with low computational requirements. A recent sensitivity analysis of a detailed char conversion model (Char Conversion Kinetics (CCK)) found thermal annealing to be an extremely sensitive submodel. In the present work, further analysis of the previous annealing model revealed significant disagreement with numerous datasets from experiments performed after that annealing model was developed. Themore » annealing model was accordingly extended to reflect experimentally observed reactivity loss, because of the thermal annealing of a variety of coals under diverse char preparation conditions. The model extension was informed by a Bayesian calibration analysis. In addition, since oxyfuel conditions include extraordinarily high levels of CO 2, the development of a first-ever CO 2 reactivity loss model due to annealing is presented.« less

Modeling Effects of Annealing on Coal Char Reactivity to O 2 and CO 2 , Based on Preparation Conditions

DOE PAGES

Holland, Troy; Bhat, Sham; Marcy, Peter; ...

2017-08-25

Oxy-fired coal combustion is a promising potential carbon capture technology. Predictive computational fluid dynamics (CFD) simulations are valuable tools in evaluating and deploying oxyfuel and other carbon capture technologies, either as retrofit technologies or for new construction. However, accurate predictive combustor simulations require physically realistic submodels with low computational requirements. A recent sensitivity analysis of a detailed char conversion model (Char Conversion Kinetics (CCK)) found thermal annealing to be an extremely sensitive submodel. In the present work, further analysis of the previous annealing model revealed significant disagreement with numerous datasets from experiments performed after that annealing model was developed. Themore » annealing model was accordingly extended to reflect experimentally observed reactivity loss, because of the thermal annealing of a variety of coals under diverse char preparation conditions. The model extension was informed by a Bayesian calibration analysis. In addition, since oxyfuel conditions include extraordinarily high levels of CO 2, the development of a first-ever CO 2 reactivity loss model due to annealing is presented.« less

Conformational Space Annealing explained: A general optimization algorithm, with diverse applications

NASA Astrophysics Data System (ADS)

Joung, InSuk; Kim, Jong Yun; Gross, Steven P.; Joo, Keehyoung; Lee, Jooyoung

2018-02-01

Many problems in science and engineering can be formulated as optimization problems. One way to solve these problems is to develop tailored problem-specific approaches. As such development is challenging, an alternative is to develop good generally-applicable algorithms. Such algorithms are easy to apply, typically function robustly, and reduce development time. Here we provide a description for one such algorithm called Conformational Space Annealing (CSA) along with its python version, PyCSA. We previously applied it to many optimization problems including protein structure prediction and graph community detection. To demonstrate its utility, we have applied PyCSA to two continuous test functions, namely Ackley and Eggholder functions. In addition, in order to provide complete generality of PyCSA to any types of an objective function, we demonstrate the way PyCSA can be applied to a discrete objective function, namely a parameter optimization problem. Based on the benchmarking results of the three problems, the performance of CSA is shown to be better than or similar to the most popular optimization method, simulated annealing. For continuous objective functions, we found that, L-BFGS-B was the best performing local optimization method, while for a discrete objective function Nelder-Mead was the best. The current version of PyCSA can be run in parallel at the coarse grained level by calculating multiple independent local optimizations separately. The source code of PyCSA is available from http://lee.kias.re.kr.

Quantum annealing versus classical machine learning applied to a simplified computational biology problem

NASA Astrophysics Data System (ADS)

Li, Richard Y.; Di Felice, Rosa; Rohs, Remo; Lidar, Daniel A.

2018-03-01

Transcription factors regulate gene expression, but how these proteins recognize and specifically bind to their DNA targets is still debated. Machine learning models are effective means to reveal interaction mechanisms. Here we studied the ability of a quantum machine learning approach to classify and rank binding affinities. Using simplified data sets of a small number of DNA sequences derived from actual binding affinity experiments, we trained a commercially available quantum annealer to classify and rank transcription factor binding. The results were compared to state-of-the-art classical approaches for the same simplified data sets, including simulated annealing, simulated quantum annealing, multiple linear regression, LASSO, and extreme gradient boosting. Despite technological limitations, we find a slight advantage in classification performance and nearly equal ranking performance using the quantum annealer for these fairly small training data sets. Thus, we propose that quantum annealing might be an effective method to implement machine learning for certain computational biology problems.

Role of conviction in nonequilibrium models of opinion formation

NASA Astrophysics Data System (ADS)

Crokidakis, Nuno; Anteneodo, Celia

2012-12-01

We analyze the critical behavior of a class of discrete opinion models in the presence of disorder. Within this class, each agent opinion takes a discrete value (±1 or 0) and its time evolution is ruled by two terms, one representing agent-agent interactions and the other the degree of conviction or persuasion (a self-interaction). The mean-field limit, where each agent can interact evenly with any other, is considered. Disorder is introduced in the strength of both interactions, with either quenched or annealed random variables. With probability p (1-p), a pairwise interaction reflects a negative (positive) coupling, while the degree of conviction also follows a binary probability distribution (two different discrete probability distributions are considered). Numerical simulations show that a nonequilibrium continuous phase transition, from a disordered state to a state with a prevailing opinion, occurs at a critical point pc that depends on the distribution of the convictions, with the transition being spoiled in some cases. We also show how the critical line, for each model, is affected by the update scheme (either parallel or sequential) as well as by the kind of disorder (either quenched or annealed).

Quantum trajectories for time-dependent adiabatic master equations

NASA Astrophysics Data System (ADS)

Yip, Ka Wa; Albash, Tameem; Lidar, Daniel A.

2018-02-01

We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension N instead of a complex density matrix of dimension N2, simulations of larger system sizes become feasible. The cost of running many trajectories, which is required to recover the master equation evolution, can be minimized by running the trajectories in parallel, making this method suitable for high performance computing clusters. In general, the trajectories method can provide up to a factor N advantage over directly solving the master equation. In special cases where only the expectation values of certain observables are desired, an advantage of up to a factor N2 is possible. We test the method by demonstrating agreement with direct solution of the quantum adiabatic master equation for 8-qubit quantum annealing examples. We also apply the quantum trajectories method to a 16-qubit example originally introduced to demonstrate the role of tunneling in quantum annealing, which is significantly more time consuming to solve directly using the master equation. The quantum trajectories method provides insight into individual quantum jump trajectories and their statistics, thus shedding light on open system quantum adiabatic evolution beyond the master equation.

High-temperature annealing of graphite: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Petersen, Andrew; Gillette, Victor

2018-05-01

A modified AIREBO potential was developed to simulate the effects of thermal annealing on the structure and physical properties of damaged graphite. AIREBO parameter modifications were made to reproduce Density Functional Theory interstitial results. These changes to the potential resulted in high-temperature annealing of the model, as measured by stored-energy reduction. These results show some resemblance to experimental high-temperature annealing results, and show promise that annealing effects in graphite are accessible with molecular dynamics and reactive potentials.

A theoretical comparison of evolutionary algorithms and simulated annealing

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

Hart, W.E.

1995-08-28

This paper theoretically compares the performance of simulated annealing and evolutionary algorithms. Our main result is that under mild conditions a wide variety of evolutionary algorithms can be shown to have greater performance than simulated annealing after a sufficiently large number of function evaluations. This class of EAs includes variants of evolutionary strategie and evolutionary programming, the canonical genetic algorithm, as well as a variety of genetic algorithms that have been applied to combinatorial optimization problems. The proof of this result is based on a performance analysis of a very general class of stochastic optimization algorithms, which has implications formore » the performance of a variety of other optimization algorithm.« less

An Improved Simulated Annealing Technique for Enhanced Mobility in Smart Cities.

PubMed

Amer, Hayder; Salman, Naveed; Hawes, Matthew; Chaqfeh, Moumena; Mihaylova, Lyudmila; Mayfield, Martin

2016-06-30

Vehicular traffic congestion is a significant problem that arises in many cities. This is due to the increasing number of vehicles that are driving on city roads of limited capacity. The vehicular congestion significantly impacts travel distance, travel time, fuel consumption and air pollution. Avoidance of traffic congestion and providing drivers with optimal paths are not trivial tasks. The key contribution of this work consists of the developed approach for dynamic calculation of optimal traffic routes. Two attributes (the average travel speed of the traffic and the roads' length) are utilized by the proposed method to find the optimal paths. The average travel speed values can be obtained from the sensors deployed in smart cities and communicated to vehicles via the Internet of Vehicles and roadside communication units. The performance of the proposed algorithm is compared to three other algorithms: the simulated annealing weighted sum, the simulated annealing technique for order preference by similarity to the ideal solution and the Dijkstra algorithm. The weighted sum and technique for order preference by similarity to the ideal solution methods are used to formulate different attributes in the simulated annealing cost function. According to the Sheffield scenario, simulation results show that the improved simulated annealing technique for order preference by similarity to the ideal solution method improves the traffic performance in the presence of congestion by an overall average of 19.22% in terms of travel time, fuel consumption and CO₂ emissions as compared to other algorithms; also, similar performance patterns were achieved for the Birmingham test scenario.

An Improved Simulated Annealing Technique for Enhanced Mobility in Smart Cities

PubMed Central

Amer, Hayder; Salman, Naveed; Hawes, Matthew; Chaqfeh, Moumena; Mihaylova, Lyudmila; Mayfield, Martin

2016-01-01

Vehicular traffic congestion is a significant problem that arises in many cities. This is due to the increasing number of vehicles that are driving on city roads of limited capacity. The vehicular congestion significantly impacts travel distance, travel time, fuel consumption and air pollution. Avoidance of traffic congestion and providing drivers with optimal paths are not trivial tasks. The key contribution of this work consists of the developed approach for dynamic calculation of optimal traffic routes. Two attributes (the average travel speed of the traffic and the roads’ length) are utilized by the proposed method to find the optimal paths. The average travel speed values can be obtained from the sensors deployed in smart cities and communicated to vehicles via the Internet of Vehicles and roadside communication units. The performance of the proposed algorithm is compared to three other algorithms: the simulated annealing weighted sum, the simulated annealing technique for order preference by similarity to the ideal solution and the Dijkstra algorithm. The weighted sum and technique for order preference by similarity to the ideal solution methods are used to formulate different attributes in the simulated annealing cost function. According to the Sheffield scenario, simulation results show that the improved simulated annealing technique for order preference by similarity to the ideal solution method improves the traffic performance in the presence of congestion by an overall average of 19.22% in terms of travel time, fuel consumption and CO2 emissions as compared to other algorithms; also, similar performance patterns were achieved for the Birmingham test scenario. PMID:27376289

Computer-Assisted Scheduling of Army Unit Training: An Application of Simulated Annealing.

ERIC Educational Resources Information Center

Hart, Roland J.; Goehring, Dwight J.

This report of an ongoing research project intended to provide computer assistance to Army units for the scheduling of training focuses on the feasibility of simulated annealing, a heuristic approach for solving scheduling problems. Following an executive summary and brief introduction, the document is divided into three sections. First, the Army…

Re'class'ification of 'quant'ified classical simulated annealing

NASA Astrophysics Data System (ADS)

Tanaka, Toshiyuki

2009-12-01

We discuss a classical reinterpretation of quantum-mechanics-based analysis of classical Markov chains with detailed balance, that is based on the quantum-classical correspondence. The classical reinterpretation is then used to demonstrate that it successfully reproduces a sufficient condition for cooling schedule in classical simulated annealing, which has the inverse-logarithmic scaling.

An Improved SoC Test Scheduling Method Based on Simulated Annealing Algorithm

NASA Astrophysics Data System (ADS)

Zheng, Jingjing; Shen, Zhihang; Gao, Huaien; Chen, Bianna; Zheng, Weida; Xiong, Xiaoming

2017-02-01

In this paper, we propose an improved SoC test scheduling method based on simulated annealing algorithm (SA). It is our first to disorganize IP core assignment for each TAM to produce a new solution for SA, allocate TAM width for each TAM using greedy algorithm and calculate corresponding testing time. And accepting the core assignment according to the principle of simulated annealing algorithm and finally attain the optimum solution. Simultaneously, we run the test scheduling experiment with the international reference circuits provided by International Test Conference 2002(ITC’02) and the result shows that our algorithm is superior to the conventional integer linear programming algorithm (ILP), simulated annealing algorithm (SA) and genetic algorithm(GA). When TAM width reaches to 48,56 and 64, the testing time based on our algorithm is lesser than the classic methods and the optimization rates are 30.74%, 3.32%, 16.13% respectively. Moreover, the testing time based on our algorithm is very close to that of improved genetic algorithm (IGA), which is state-of-the-art at present.

Microstructure and texture evolution in cold-rolled and annealed alloy MA-956

NASA Astrophysics Data System (ADS)

Hosoda, Takashi

The microstructural and texture development with thermomechanical processing, performed through a combination of cold-rolling and annealing, in MA-956 plate consisting of a layered and inhomogeneous microstructure was systematically assessed. The alloy contained in mass percent, 20 Cr, 4.8 Al, 0.4 Ti, 0.4 Y2O3, and the balance iron. The starting material was as-hot-rolled plate, 9.7 mm thick. The as-hot-rolled plate was subjected to 40%, 60%, and 80% cold-rolling reduction and subsequently annealed at 1000, 1200, or 1380. Assessment of microstructural and texture developments before and after cold-rolling and annealing was performed using light optical microscopy (LOM), Vickers hardness testing, and electron backscatter diffraction (EBSD). Locally introduced misorientations by cold-rolling in each region were evaluated by Kernel Average Misorientation (KAM) maps. The as-hot-rolled condition contained a layered and inhomogeneous microstructure consisting of thin and coarse elongated grains, and aggregated regions which consisted of fine grains and sub-grains with {100} texture parallel to the longitudinal direction. The microstructure of the 40% cold-rolled condition contained deformation bands, and the 60% and 80% cold-rolled conditions also contained highly deformed regions where the deformation bands were intricately tangled. A predominant orientation of (001) parallel to the rolling direction was developed during cold-rolling, becoming more prominent with increasing reduction. The magnitudes of KAM angles varied through the thickness depending on the initial microstructures. Recrystallization occurred in regions where high KAM angles were dense after annealing and nucleation sites were the aggregation regions, deformation bands, and highly deformed regions. The shape and size of the recrystallized grains varied depending on the nucleation sites.

Recognition of partially occluded threat objects using the annealed Hopefield network

NASA Technical Reports Server (NTRS)

Kim, Jung H.; Yoon, Sung H.; Park, Eui H.; Ntuen, Celestine A.

1992-01-01

Recognition of partially occluded objects has been an important issue to airport security because occlusion causes significant problems in identifying and locating objects during baggage inspection. The neural network approach is suitable for the problems in the sense that the inherent parallelism of neural networks pursues many hypotheses in parallel resulting in high computation rates. Moreover, they provide a greater degree of robustness or fault tolerance than conventional computers. The annealed Hopfield network which is derived from the mean field annealing (MFA) has been developed to find global solutions of a nonlinear system. In the study, it has been proven that the system temperature of MFA is equivalent to the gain of the sigmoid function of a Hopfield network. In our early work, we developed the hybrid Hopfield network (HHN) for fast and reliable matching. However, HHN doesn't guarantee global solutions and yields false matching under heavily occluded conditions because HHN is dependent on initial states by its nature. In this paper, we present the annealed Hopfield network (AHN) for occluded object matching problems. In AHN, the mean field theory is applied to the hybird Hopfield network in order to improve computational complexity of the annealed Hopfield network and provide reliable matching under heavily occluded conditions. AHN is slower than HHN. However, AHN provides near global solutions without initial restrictions and provides less false matching than HHN. In conclusion, a new algorithm based upon a neural network approach was developed to demonstrate the feasibility of the automated inspection of threat objects from x-ray images. The robustness of the algorithm is proved by identifying occluded target objects with large tolerance of their features.

Effect of excimer laser annealing on a-InGaZnO thin-film transistors passivated by solution-processed hybrid passivation layers

NASA Astrophysics Data System (ADS)

Bermundo, Juan Paolo; Ishikawa, Yasuaki; Fujii, Mami N.; Nonaka, Toshiaki; Ishihara, Ryoichi; Ikenoue, Hiroshi; Uraoka, Yukiharu

2016-01-01

We demonstrate the use of excimer laser annealing (ELA) as a low temperature annealing alternative to anneal amorphous InGaZnO (a-IGZO) thin-film transistors (TFTs) passivated by a solution-processed hybrid passivation layer. Usually, a-IGZO is annealed using thermal annealing at high temperatures of up to 400 °C. As an alternative to high temperature thermal annealing, two types of ELA, XeCl (308 nm) and KrF (248 nm) ELA, are introduced. Both ELA types enhanced the electrical characteristics of a-IGZO TFTs leading to a mobility improvement of ~13 cm2 V-1 s-1 and small threshold voltage which varied from ~0-3 V. Furthermore, two-dimensional heat simulation using COMSOL Multiphysics was used to identify possible degradation sites, analyse laser heat localization, and confirm that the substrate temperature is below 50 °C. The two-dimensional heat simulation showed that the substrate temperature remained at very low temperatures, less than 30 °C, during ELA. This implies that any flexible material can be used as the substrate. These results demonstrate the large potential of ELA as a low temperature annealing alternative for already-passivated a-IGZO TFTs.

Generalization and Parallelization of Messy Genetic Algorithms and Communication in Parallel Genetic Algorithms.

DTIC Science & Technology

1992-12-01

Dynamics and Free Energy Perturbation Methods." Reviews in Computational Chem- istry edited by Kenny B. Lipkowitz and Donald B. Boyd, chapter 8, 295-320...atomic motions during annealing, allows the search to probabilistically move in a locally non-optimal direction. The probability of doing so is...Network processors communicate via communication links. This type of communication is generally very slow relative to other processor activities

Temperature Scaling Law for Quantum Annealing Optimizers.

PubMed

Albash, Tameem; Martin-Mayor, Victor; Hen, Itay

2017-09-15

Physical implementations of quantum annealing unavoidably operate at finite temperatures. We point to a fundamental limitation of fixed finite temperature quantum annealers that prevents them from functioning as competitive scalable optimizers and show that to serve as optimizers annealer temperatures must be appropriately scaled down with problem size. We derive a temperature scaling law dictating that temperature must drop at the very least in a logarithmic manner but also possibly as a power law with problem size. We corroborate our results by experiment and simulations and discuss the implications of these to practical annealers.

Displacement cascades and defect annealing in tungsten, Part III: The sensitivity of cascade annealing in tungsten to the values of kinetic parameters

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

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2015-07-01

Object kinetic Monte Carlo (OKMC) simulations have been performed to investigate various aspects of cascade aging in bulk tungsten and to determine the sensitivity of the results to the kinetic parameters. The primary focus is on how the kinetic parameters affect the initial recombination of defects in the first few ns of a simulation. The simulations were carried out using the object kinetic Monte Carlo (OKMC) code KSOME (kinetic simulations of microstructure evolution), using a database of cascades obtained from results of molecular dynamics (MD) simulations at various primary knock-on atom (PKA) energies and directions at temperatures of 300, 1025more » and 2050 K. The OKMC model was parameterized using defect migration barriers and binding energies from ab initio calculations. Results indicate that, due to the disparate mobilities of SIA and vacancy clusters in tungsten, annealing is dominated by SIA migration even at temperatures as high as 2050 K. For 100 keV cascades initiated at 300 K recombination is dominated by annihilation of large defect clusters. But for all other PKA energies and temperatures most of the recombination is due to the migration and rotation of small SIA clusters, while all the large SIA clusters escape the cubic simulation cell. The inverse U-shape behavior exhibited by the annealing efficiency as a function of temperature curve, especially for cascades of large PKA energies, is due to asymmetry in SIA and vacancy clustering assisted by the large difference in mobilities of SIAs and vacancies. This annealing behavior is unaffected by the dimensionality of SIA migration persists over a broad range of relative mobilities of SIAs and vacancies.« less

Residual-stress-induced grain growth of twinned grains and its effect on formability of magnesium alloy sheet at room temperature

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

Kim, Se-Jong; Kim, Daeyong, E-mail: daeyong@kims.re.kr; Lee, Keunho

2015-11-15

A magnesium alloy sheet was subjected to in-plane compression along with a vertical load to avoid buckling during compression. Pre-compressed specimens machined from the sheet were annealed at different temperatures and the changes in microstructure and texture were observed using electron back scattered diffraction (EBSD). Twinned grains preferentially grew during annealing at 300 °C, so that a strong texture with the < 0001 > direction parallel to the transverse direction developed. EBSD analysis confirmed that the friction caused by the vertical load induced inhomogeneous distribution of residual stress, which acted as an additional driving force for preferential grain growth ofmore » twinned grain during annealing. The annealed specimen showed excellent formability. - Highlights: • A magnesium alloy sheet subjected to in-plane compression under a vertical load • The vertical load induced inhomogeneous distribution of the residual stress. • The residual stress acted as an additional driving force for grain growth. • The annealed specimen with strong non-basal texture showed excellent formability.« less

Medical image diagnoses by artificial neural networks with image correlation, wavelet transform, simulated annealing

NASA Astrophysics Data System (ADS)

Szu, Harold H.

1993-09-01

Classical artificial neural networks (ANN) and neurocomputing are reviewed for implementing a real time medical image diagnosis. An algorithm known as the self-reference matched filter that emulates the spatio-temporal integration ability of the human visual system might be utilized for multi-frame processing of medical imaging data. A Cauchy machine, implementing a fast simulated annealing schedule, can determine the degree of abnormality by the degree of orthogonality between the patient imagery and the class of features of healthy persons. An automatic inspection process based on multiple modality image sequences is simulated by incorporating the following new developments: (1) 1-D space-filling Peano curves to preserve the 2-D neighborhood pixels' relationship; (2) fast simulated Cauchy annealing for the global optimization of self-feature extraction; and (3) a mini-max energy function for the intra-inter cluster-segregation respectively useful for top-down ANN designs.

Quantum annealing of the traveling-salesman problem.

PubMed

Martonák, Roman; Santoro, Giuseppe E; Tosatti, Erio

2004-11-01

We propose a path-integral Monte Carlo quantum annealing scheme for the symmetric traveling-salesman problem, based on a highly constrained Ising-like representation, and we compare its performance against standard thermal simulated annealing. The Monte Carlo moves implemented are standard, and consist in restructuring a tour by exchanging two links (two-opt moves). The quantum annealing scheme, even with a drastically simple form of kinetic energy, appears definitely superior to the classical one, when tested on a 1002-city instance of the standard TSPLIB.

Solving Set Cover with Pairs Problem using Quantum Annealing

NASA Astrophysics Data System (ADS)

Cao, Yudong; Jiang, Shuxian; Perouli, Debbie; Kais, Sabre

2016-09-01

Here we consider using quantum annealing to solve Set Cover with Pairs (SCP), an NP-hard combinatorial optimization problem that plays an important role in networking, computational biology, and biochemistry. We show an explicit construction of Ising Hamiltonians whose ground states encode the solution of SCP instances. We numerically simulate the time-dependent Schrödinger equation in order to test the performance of quantum annealing for random instances and compare with that of simulated annealing. We also discuss explicit embedding strategies for realizing our Hamiltonian construction on the D-wave type restricted Ising Hamiltonian based on Chimera graphs. Our embedding on the Chimera graph preserves the structure of the original SCP instance and in particular, the embedding for general complete bipartite graphs and logical disjunctions may be of broader use than that the specific problem we deal with.

Microstructure and Texture Evolution in a Yttrium-Containing ZM31 Alloy: Effect of Pre- and Post-deformation Annealing

NASA Astrophysics Data System (ADS)

Tahreen, N.; Zhang, D. F.; Pan, F. S.; Jiang, X. Q.; Li, D. Y.; Chen, D. L.

2016-12-01

Microstructure and texture evolution of as-extruded ZM31 magnesium alloys with different amounts of yttrium (Y) during pre- and post-deformation annealing were examined with special attention given to the effect of Y on recrystallization. It was observed that the extruded ZM31 alloys exhibited a basal texture with the basal planes parallel to the extrusion direction (ED). The compression of the extruded alloys in the ED to a strain amount of 10 pct resulted in c-axes of hcp unit cells rotating toward the anti-compression direction due to the occurrence of extension twinning. Annealing of the extruded alloys altered the microstructure and texture, and the subsequent compression after annealing showed a relatively weak texture and a lower degree of twinning. A reverse procedure of pre-compression and subsequent annealing was found to further weaken the texture with a more scattered distribution of orientations and to lead to the vanishing of the original basal texture. With increasing Y content, both the extent of extension twinning during compression and the fraction of recrystallization during annealing decreased due to the role of Y present in the substitutional solid solution and in the second-phase particles, leading to a significant increase in the compressive yield strength.

Parameter estimation for chaotic systems using a hybrid adaptive cuckoo search with simulated annealing algorithm

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

Sheng, Zheng, E-mail: 19994035@sina.com; Wang, Jun; Zhou, Bihua

2014-03-15

This paper introduces a novel hybrid optimization algorithm to establish the parameters of chaotic systems. In order to deal with the weaknesses of the traditional cuckoo search algorithm, the proposed adaptive cuckoo search with simulated annealing algorithm is presented, which incorporates the adaptive parameters adjusting operation and the simulated annealing operation in the cuckoo search algorithm. Normally, the parameters of the cuckoo search algorithm are kept constant that may result in decreasing the efficiency of the algorithm. For the purpose of balancing and enhancing the accuracy and convergence rate of the cuckoo search algorithm, the adaptive operation is presented tomore » tune the parameters properly. Besides, the local search capability of cuckoo search algorithm is relatively weak that may decrease the quality of optimization. So the simulated annealing operation is merged into the cuckoo search algorithm to enhance the local search ability and improve the accuracy and reliability of the results. The functionality of the proposed hybrid algorithm is investigated through the Lorenz chaotic system under the noiseless and noise condition, respectively. The numerical results demonstrate that the method can estimate parameters efficiently and accurately in the noiseless and noise condition. Finally, the results are compared with the traditional cuckoo search algorithm, genetic algorithm, and particle swarm optimization algorithm. Simulation results demonstrate the effectiveness and superior performance of the proposed algorithm.« less

The effects of self-interstitial clusters on cascade defect evolution beyond the primary damage state

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

Heinisch, H.L.

1997-04-01

The intracascade evolution of the defect distributions of cascades in copper is investigated using stochastic annealing simulations applied to cascades generated with molecular dynamics (MD). The temperature and energy dependencies of annihilation, clustering and free defect production are determined for individual cascades. The annealing simulation results illustrate the strong influence on intracascade evolution of the defect configuration existing in the primary damage state. Another factor significantly affecting the evolution of the defect distribution is the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. This phenomenon introduces a cascade energy dependence of defect evolution that is apparentmore » only beyond the primary damage state, amplifying the need for further study of the annealing phase of cascade evolution and for performing many more MD cascade simulations at higher energies.« less

Analysis of optimisation method for a two-stroke piston ring using the Finite Element Method and the Simulated Annealing Method

NASA Astrophysics Data System (ADS)

Kaliszewski, M.; Mazuro, P.

2016-09-01

Simulated Annealing Method of optimisation for the sealing piston ring geometry is tested. The aim of optimisation is to develop ring geometry which would exert demanded pressure on a cylinder just while being bended to fit the cylinder. Method of FEM analysis of an arbitrary piston ring geometry is applied in an ANSYS software. The demanded pressure function (basing on formulae presented by A. Iskra) as well as objective function are introduced. Geometry definition constructed by polynomials in radial coordinate system is delivered and discussed. Possible application of Simulated Annealing Method in a piston ring optimisation task is proposed and visualised. Difficulties leading to possible lack of convergence of optimisation are presented. An example of an unsuccessful optimisation performed in APDL is discussed. Possible line of further optimisation improvement is proposed.

Simulated annealing in orbital flight planning

NASA Technical Reports Server (NTRS)

Soller, Jeffrey

1990-01-01

Simulated annealing is used to solve a minimum fuel trajectory problem in the space station environment. The environment is unique because the space station will define the first true multivehicle environment in space. The optimization yields surfaces which are potentially complex, with multiple local minima. Because of the likelihood of these local minima, descent techniques are unable to offer robust solutions. Other deterministic optimization techniques were explored without success. The simulated annealing optimization is capable of identifying a minimum-fuel, two-burn trajectory subject to four constraints. Furthermore, the computational efforts involved in the optimization are such that missions could be planned on board the space station. Potential applications could include the on-site planning of rendezvous with a target craft of the emergency rescue of an astronaut. Future research will include multiwaypoint maneuvers, using a knowledge base to guide the optimization.

Efficiency of quantum vs. classical annealing in nonconvex learning problems

PubMed Central

Zecchina, Riccardo

2018-01-01

Quantum annealers aim at solving nonconvex optimization problems by exploiting cooperative tunneling effects to escape local minima. The underlying idea consists of designing a classical energy function whose ground states are the sought optimal solutions of the original optimization problem and add a controllable quantum transverse field to generate tunneling processes. A key challenge is to identify classes of nonconvex optimization problems for which quantum annealing remains efficient while thermal annealing fails. We show that this happens for a wide class of problems which are central to machine learning. Their energy landscapes are dominated by local minima that cause exponential slowdown of classical thermal annealers while simulated quantum annealing converges efficiently to rare dense regions of optimal solutions. PMID:29382764

Improve earthquake hypocenter using adaptive simulated annealing inversion in regional tectonic, volcano tectonic, and geothermal observation

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

Ry, Rexha Verdhora, E-mail: rexha.vry@gmail.com; Nugraha, Andri Dian, E-mail: nugraha@gf.itb.ac.id

Observation of earthquakes is routinely used widely in tectonic activity observation, and also in local scale such as volcano tectonic and geothermal activity observation. It is necessary for determining the location of precise hypocenter which the process involves finding a hypocenter location that has minimum error between the observed and the calculated travel times. When solving this nonlinear inverse problem, simulated annealing inversion method can be applied to such global optimization problems, which the convergence of its solution is independent of the initial model. In this study, we developed own program codeby applying adaptive simulated annealing inversion in Matlab environment.more » We applied this method to determine earthquake hypocenter using several data cases which are regional tectonic, volcano tectonic, and geothermal field. The travel times were calculated using ray tracing shooting method. We then compared its results with the results using Geiger’s method to analyze its reliability. Our results show hypocenter location has smaller RMS error compared to the Geiger’s result that can be statistically associated with better solution. The hypocenter of earthquakes also well correlated with geological structure in the study area. Werecommend using adaptive simulated annealing inversion to relocate hypocenter location in purpose to get precise and accurate earthquake location.« less

Advantages of Unfair Quantum Ground-State Sampling.

PubMed

Zhang, Brian Hu; Wagenbreth, Gene; Martin-Mayor, Victor; Hen, Itay

2017-04-21

The debate around the potential superiority of quantum annealers over their classical counterparts has been ongoing since the inception of the field. Recent technological breakthroughs, which have led to the manufacture of experimental prototypes of quantum annealing optimizers with sizes approaching the practical regime, have reignited this discussion. However, the demonstration of quantum annealing speedups remains to this day an elusive albeit coveted goal. We examine the power of quantum annealers to provide a different type of quantum enhancement of practical relevance, namely, their ability to serve as useful samplers from the ground-state manifolds of combinatorial optimization problems. We study, both numerically by simulating stoquastic and non-stoquastic quantum annealing processes, and experimentally, using a prototypical quantum annealing processor, the ability of quantum annealers to sample the ground-states of spin glasses differently than thermal samplers. We demonstrate that (i) quantum annealers sample the ground-state manifolds of spin glasses very differently than thermal optimizers (ii) the nature of the quantum fluctuations driving the annealing process has a decisive effect on the final distribution, and (iii) the experimental quantum annealer samples ground-state manifolds significantly differently than thermal and ideal quantum annealers. We illustrate how quantum annealers may serve as powerful tools when complementing standard sampling algorithms.

Three-dimensional Stochastic Estimation of Porosity Distribution: Benefits of Using Ground-penetrating Radar Velocity Tomograms in Simulated-annealing-based or Bayesian Sequential Simulation Approaches

DTIC Science & Technology

2012-05-30

annealing-based or Bayesian sequential simulation approaches B. Dafflon1,2 and W. Barrash1 Received 13 May 2011; revised 12 March 2012; accepted 17 April 2012...the withheld porosity log are also withheld for this estimation process. For both cases we do this for two wells having locally variable stratigraphy ...borehole location is given at the bottom of each log comparison panel. For comparison with stratigraphy at the BHRS, contacts between Units 1 to 4

Modified Backtracking Search Optimization Algorithm Inspired by Simulated Annealing for Constrained Engineering Optimization Problems

PubMed Central

Wang, Hailong; Sun, Yuqiu; Su, Qinghua; Xia, Xuewen

2018-01-01

The backtracking search optimization algorithm (BSA) is a population-based evolutionary algorithm for numerical optimization problems. BSA has a powerful global exploration capacity while its local exploitation capability is relatively poor. This affects the convergence speed of the algorithm. In this paper, we propose a modified BSA inspired by simulated annealing (BSAISA) to overcome the deficiency of BSA. In the BSAISA, the amplitude control factor (F) is modified based on the Metropolis criterion in simulated annealing. The redesigned F could be adaptively decreased as the number of iterations increases and it does not introduce extra parameters. A self-adaptive ε-constrained method is used to handle the strict constraints. We compared the performance of the proposed BSAISA with BSA and other well-known algorithms when solving thirteen constrained benchmarks and five engineering design problems. The simulation results demonstrated that BSAISA is more effective than BSA and more competitive with other well-known algorithms in terms of convergence speed. PMID:29666635

Hybrid General Pattern Search and Simulated Annealing for Industrail Production Planning Problems

NASA Astrophysics Data System (ADS)

Vasant, P.; Barsoum, N.

2010-06-01

In this paper, the hybridization of GPS (General Pattern Search) method and SA (Simulated Annealing) incorporated in the optimization process in order to look for the global optimal solution for the fitness function and decision variables as well as minimum computational CPU time. The real strength of SA approach been tested in this case study problem of industrial production planning. This is due to the great advantage of SA for being easily escaping from trapped in local minima by accepting up-hill move through a probabilistic procedure in the final stages of optimization process. Vasant [1] in his Ph. D thesis has provided 16 different techniques of heuristic and meta-heuristic in solving industrial production problems with non-linear cubic objective functions, eight decision variables and 29 constraints. In this paper, fuzzy technological problems have been solved using hybrid techniques of general pattern search and simulated annealing. The simulated and computational results are compared to other various evolutionary techniques.

Composition dependent thermal annealing behaviour of ion tracks in apatite

NASA Astrophysics Data System (ADS)

Nadzri, A.; Schauries, D.; Mota-Santiago, P.; Muradoglu, S.; Trautmann, C.; Gleadow, A. J. W.; Hawley, A.; Kluth, P.

2016-07-01

Natural apatite samples with different F/Cl content from a variety of geological locations (Durango, Mexico; Mud Tank, Australia; and Snarum, Norway) were irradiated with swift heavy ions to simulate fission tracks. The annealing kinetics of the resulting ion tracks was investigated using synchrotron-based small-angle X-ray scattering (SAXS) combined with ex situ annealing. The activation energies for track recrystallization were extracted and consistent with previous studies using track-etching, tracks in the chlorine-rich Snarum apatite are more resistant to annealing than in the other compositions.

An adaptive approach to the physical annealing strategy for simulated annealing

NASA Astrophysics Data System (ADS)

Hasegawa, M.

2013-02-01

A new and reasonable method for adaptive implementation of simulated annealing (SA) is studied on two types of random traveling salesman problems. The idea is based on the previous finding on the search characteristics of the threshold algorithms, that is, the primary role of the relaxation dynamics in their finite-time optimization process. It is shown that the effective temperature for optimization can be predicted from the system's behavior analogous to the stabilization phenomenon occurring in the heating process starting from a quenched solution. The subsequent slow cooling near the predicted point draws out the inherent optimizing ability of finite-time SA in more straightforward manner than the conventional adaptive approach.

Micropore extrusion-induced alignment transition from perpendicular to parallel of cylindrical domains in block copolymers.

PubMed

Qu, Ting; Zhao, Yongbin; Li, Zongbo; Wang, Pingping; Cao, Shubo; Xu, Yawei; Li, Yayuan; Chen, Aihua

2016-02-14

The orientation transition from perpendicular to parallel alignment of PEO cylindrical domains of PEO-b-PMA(Az) films has been demonstrated by extruding the block copolymer (BCP) solutions through a micropore of a plastic gastight syringe. The parallelized orientation of PEO domains induced by this micropore extrusion can be recovered to perpendicular alignment via ultrasonication of the extruded BCP solutions and subsequent annealing. A plausible mechanism is proposed in this study. The BCP films can be used as templates to prepare nanowire arrays with controlled layers, which has enormous potential application in the field of integrated circuits.

Compiling Planning into Quantum Optimization Problems: A Comparative Study

DTIC Science & Technology

2015-06-07

and Sipser, M. 2000. Quantum computation by adiabatic evolution. arXiv:quant- ph/0001106. Fikes, R. E., and Nilsson, N. J. 1972. STRIPS: A new...become available: quantum annealing. Quantum annealing is one of the most accessible quantum algorithms for a computer sci- ence audience not versed...in quantum computing because of its close ties to classical optimization algorithms such as simulated annealing. While large-scale universal quantum

Improved mapping of the travelling salesman problem for quantum annealing

NASA Astrophysics Data System (ADS)

Troyer, Matthias; Heim, Bettina; Brown, Ethan; Wecker, David

2015-03-01

We consider the quantum adiabatic algorithm as applied to the travelling salesman problem (TSP). We introduce a novel mapping of TSP to an Ising spin glass Hamiltonian and compare it to previous known mappings. Through direct perturbative analysis, unitary evolution, and simulated quantum annealing, we show this new mapping to be significantly superior. We discuss how this advantage can translate to actual physical implementations of TSP on quantum annealers.

Automatic Clustering Using Multi-objective Particle Swarm and Simulated Annealing

PubMed Central

Abubaker, Ahmad; Baharum, Adam; Alrefaei, Mahmoud

2015-01-01

This paper puts forward a new automatic clustering algorithm based on Multi-Objective Particle Swarm Optimization and Simulated Annealing, “MOPSOSA”. The proposed algorithm is capable of automatic clustering which is appropriate for partitioning datasets to a suitable number of clusters. MOPSOSA combines the features of the multi-objective based particle swarm optimization (PSO) and the Multi-Objective Simulated Annealing (MOSA). Three cluster validity indices were optimized simultaneously to establish the suitable number of clusters and the appropriate clustering for a dataset. The first cluster validity index is centred on Euclidean distance, the second on the point symmetry distance, and the last cluster validity index is based on short distance. A number of algorithms have been compared with the MOPSOSA algorithm in resolving clustering problems by determining the actual number of clusters and optimal clustering. Computational experiments were carried out to study fourteen artificial and five real life datasets. PMID:26132309

List-Based Simulated Annealing Algorithm for Traveling Salesman Problem.

PubMed

Zhan, Shi-hua; Lin, Juan; Zhang, Ze-jun; Zhong, Yi-wen

2016-01-01

Simulated annealing (SA) algorithm is a popular intelligent optimization algorithm which has been successfully applied in many fields. Parameters' setting is a key factor for its performance, but it is also a tedious work. To simplify parameters setting, we present a list-based simulated annealing (LBSA) algorithm to solve traveling salesman problem (TSP). LBSA algorithm uses a novel list-based cooling schedule to control the decrease of temperature. Specifically, a list of temperatures is created first, and then the maximum temperature in list is used by Metropolis acceptance criterion to decide whether to accept a candidate solution. The temperature list is adapted iteratively according to the topology of the solution space of the problem. The effectiveness and the parameter sensitivity of the list-based cooling schedule are illustrated through benchmark TSP problems. The LBSA algorithm, whose performance is robust on a wide range of parameter values, shows competitive performance compared with some other state-of-the-art algorithms.

An Introduction to Simulated Annealing

ERIC Educational Resources Information Center

Albright, Brian

2007-01-01

An attempt to model the physical process of annealing lead to the development of a type of combinatorial optimization algorithm that takes on the problem of getting trapped in a local minimum. The author presents a Microsoft Excel spreadsheet that illustrates how this works.

OBJECT KINETIC MONTE CARLO SIMULATIONS OF CASCADE ANNEALING IN TUNGSTEN

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

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2014-03-31

The objective of this work is to study the annealing of primary cascade damage created by primary knock-on atoms (PKAs) of various energies, at various temperatures in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.

Experimental and Numerical Simulations of Phase Transformations Occurring During Continuous Annealing of DP Steel Strips

NASA Astrophysics Data System (ADS)

Wrożyna, Andrzej; Pernach, Monika; Kuziak, Roman; Pietrzyk, Maciej

2016-04-01

Due to their exceptional strength properties combined with good workability the Advanced High-Strength Steels (AHSS) are commonly used in automotive industry. Manufacturing of these steels is a complex process which requires precise control of technological parameters during thermo-mechanical treatment. Design of these processes can be significantly improved by the numerical models of phase transformations. Evaluation of predictive capabilities of models, as far as their applicability in simulation of thermal cycles thermal cycles for AHSS is considered, was the objective of the paper. Two models were considered. The former was upgrade of the JMAK equation while the latter was an upgrade of the Leblond model. The models can be applied to any AHSS though the examples quoted in the paper refer to the Dual Phase (DP) steel. Three series of experimental simulations were performed. The first included various thermal cycles going beyond limitations of the continuous annealing lines. The objective was to validate models behavior in more complex cooling conditions. The second set of tests included experimental simulations of the thermal cycle characteristic for the continuous annealing lines. Capability of the models to describe properly phase transformations in this process was evaluated. The third set included data from the industrial continuous annealing line. Validation and verification of models confirmed their good predictive capabilities. Since it does not require application of the additivity rule, the upgrade of the Leblond model was selected as the better one for simulation of industrial processes in AHSS production.

Enhanced sampling techniques in molecular dynamics simulations of biological systems.

PubMed

Bernardi, Rafael C; Melo, Marcelo C R; Schulten, Klaus

2015-05-01

Molecular dynamics has emerged as an important research methodology covering systems to the level of millions of atoms. However, insufficient sampling often limits its application. The limitation is due to rough energy landscapes, with many local minima separated by high-energy barriers, which govern the biomolecular motion. In the past few decades methods have been developed that address the sampling problem, such as replica-exchange molecular dynamics, metadynamics and simulated annealing. Here we present an overview over theses sampling methods in an attempt to shed light on which should be selected depending on the type of system property studied. Enhanced sampling methods have been employed for a broad range of biological systems and the choice of a suitable method is connected to biological and physical characteristics of the system, in particular system size. While metadynamics and replica-exchange molecular dynamics are the most adopted sampling methods to study biomolecular dynamics, simulated annealing is well suited to characterize very flexible systems. The use of annealing methods for a long time was restricted to simulation of small proteins; however, a variant of the method, generalized simulated annealing, can be employed at a relatively low computational cost to large macromolecular complexes. Molecular dynamics trajectories frequently do not reach all relevant conformational substates, for example those connected with biological function, a problem that can be addressed by employing enhanced sampling algorithms. This article is part of a Special Issue entitled Recent developments of molecular dynamics. Copyright © 2014 Elsevier B.V. All rights reserved.

Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations.

PubMed

Xu, Kai; Wei, Dong-Qing; Chen, Xiang-Rong; Ji, Guang-Fu

2014-10-01

The Car-Parrinello molecular dynamics simulation was applied to study the thermal decomposition of solid phase nitromethane under gradual heating and fast annealing conditions. In gradual heating simulations, we found that, rather than C-N bond cleavage, intermolecular proton transfer is more likely to be the first reaction in the decomposition process. At high temperature, the first reaction in fast annealing simulation is intermolecular proton transfer leading to CH3NOOH and CH2NO2, whereas the initial chemical event at low temperature tends to be a unimolecular C-N bond cleavage, producing CH3 and NO2 fragments. It is the first time to date that the direct rupture of a C-N bond has been reported as the first reaction in solid phase nitromethane. In addition, the fast annealing simulations on a supercell at different temperatures are conducted to validate the effect of simulation cell size on initial reaction mechanisms. The results are in qualitative agreement with the simulations on a unit cell. By analyzing the time evolution of some molecules, we also found that the time of first water molecule formation is clearly sensitive to heating rates and target temperatures when the first reaction is an intermolecular proton transfer.

Efficient Monte Carlo Methods for Biomolecular Simulations.

NASA Astrophysics Data System (ADS)

Bouzida, Djamal

A new approach to efficient Monte Carlo simulations of biological molecules is presented. By relaxing the usual restriction to Markov processes, we are able to optimize performance while dealing directly with the inhomogeneity and anisotropy inherent in these systems. The advantage of this approach is that we can introduce a wide variety of Monte Carlo moves to deal with complicated motions of the molecule, while maintaining full optimization at every step. This enables the use of a variety of collective rotational moves that relax long-wavelength modes. We were able to show by explicit simulations that the resulting algorithms substantially increase the speed of the simulation while reproducing the correct equilibrium behavior. This approach is particularly intended for simulations of macromolecules, although we expect it to be useful in other situations. The dynamic optimization of the new Monte Carlo methods makes them very suitable for simulated annealing experiments on all systems whose state space is continuous in general, and to the protein folding problem in particular. We introduce an efficient annealing schedule using preferential bias moves. Our simulated annealing experiments yield structures whose free energies were lower than the equilibrated X-ray structure, which leads us to believe that the empirical energy function used does not fully represent the interatomic interactions. Furthermore, we believe that the largest discrepancies involve the solvent effects in particular.

EON: software for long time simulations of atomic scale systems

NASA Astrophysics Data System (ADS)

Chill, Samuel T.; Welborn, Matthew; Terrell, Rye; Zhang, Liang; Berthet, Jean-Claude; Pedersen, Andreas; Jónsson, Hannes; Henkelman, Graeme

2014-07-01

The EON software is designed for simulations of the state-to-state evolution of atomic scale systems over timescales greatly exceeding that of direct classical dynamics. States are defined as collections of atomic configurations from which a minimization of the potential energy gives the same inherent structure. The time evolution is assumed to be governed by rare events, where transitions between states are uncorrelated and infrequent compared with the timescale of atomic vibrations. Several methods for calculating the state-to-state evolution have been implemented in EON, including parallel replica dynamics, hyperdynamics and adaptive kinetic Monte Carlo. Global optimization methods, including simulated annealing, basin hopping and minima hopping are also implemented. The software has a client/server architecture where the computationally intensive evaluations of the interatomic interactions are calculated on the client-side and the state-to-state evolution is managed by the server. The client supports optimization for different computer architectures to maximize computational efficiency. The server is written in Python so that developers have access to the high-level functionality without delving into the computationally intensive components. Communication between the server and clients is abstracted so that calculations can be deployed on a single machine, clusters using a queuing system, large parallel computers using a message passing interface, or within a distributed computing environment. A generic interface to the evaluation of the interatomic interactions is defined so that empirical potentials, such as in LAMMPS, and density functional theory as implemented in VASP and GPAW can be used interchangeably. Examples are given to demonstrate the range of systems that can be modeled, including surface diffusion and island ripening of adsorbed atoms on metal surfaces, molecular diffusion on the surface of ice and global structural optimization of nanoparticles.

Multiple Simulated Annealing-Molecular Dynamics (MSA-MD) for Conformational Space Search of Peptide and Miniprotein

PubMed Central

Hao, Ge-Fei; Xu, Wei-Fang; Yang, Sheng-Gang; Yang, Guang-Fu

2015-01-01

Protein and peptide structure predictions are of paramount importance for understanding their functions, as well as the interactions with other molecules. However, the use of molecular simulation techniques to directly predict the peptide structure from the primary amino acid sequence is always hindered by the rough topology of the conformational space and the limited simulation time scale. We developed here a new strategy, named Multiple Simulated Annealing-Molecular Dynamics (MSA-MD) to identify the native states of a peptide and miniprotein. A cluster of near native structures could be obtained by using the MSA-MD method, which turned out to be significantly more efficient in reaching the native structure compared to continuous MD and conventional SA-MD simulation. PMID:26492886

Quantum approach to classical statistical mechanics.

PubMed

Somma, R D; Batista, C D; Ortiz, G

2007-07-20

We present a new approach to study the thermodynamic properties of d-dimensional classical systems by reducing the problem to the computation of ground state properties of a d-dimensional quantum model. This classical-to-quantum mapping allows us to extend the scope of standard optimization methods by unifying them under a general framework. The quantum annealing method is naturally extended to simulate classical systems at finite temperatures. We derive the rates to assure convergence to the optimal thermodynamic state using the adiabatic theorem of quantum mechanics. For simulated and quantum annealing, we obtain the asymptotic rates of T(t) approximately (pN)/(k(B)logt) and gamma(t) approximately (Nt)(-c/N), for the temperature and magnetic field, respectively. Other annealing strategies are also discussed.

EIT image regularization by a new Multi-Objective Simulated Annealing algorithm.

PubMed

Castro Martins, Thiago; Sales Guerra Tsuzuki, Marcos

2015-01-01

Multi-Objective Optimization can be used to produce regularized Electrical Impedance Tomography (EIT) images where the weight of the regularization term is not known a priori. This paper proposes a novel Multi-Objective Optimization algorithm based on Simulated Annealing tailored for EIT image reconstruction. Images are reconstructed from experimental data and compared with images from other Multi and Single Objective optimization methods. A significant performance enhancement from traditional techniques can be inferred from the results.

The effect of thermomechanical processing on second phase particle redistribution in U-10 wt%Mo

NASA Astrophysics Data System (ADS)

Hu, Xiaohua; Wang, Xiaowo; Joshi, Vineet V.; Lavender, Curt A.

2018-03-01

The multi-pass hot-rolling process of an annealed uranium-10 wt% molybdenum (U10Mo) coupon was studied by plane-strain compression finite element modeling. As-cast U10Mo typically contains second phase particles such as uranium carbides (UC) and silicides along the grain boundaries. The volume fraction of UC is typically large, while the other phases can be redissolved in the matrix by certain heat treatments. The UC particle distribution is important due to its influence on the recrystallization processes (particle stimulated nucleation) that occur during annealing between rolling passes. Unfavorable particle distribution and fracture after rolling can affect the grain size and also influence the fuel performance in the reactor. A statistical method, i.e., the two-point correlation function (2PCF), was used to analyze the carbide particle distribution after each rolling reduction. The hot rolling simulation results show that the alignment of UC particles along grain boundaries will rotate during rolling until it is parallel to the rolling direction, to form stringer-like distributions which are typically observed in rolled products that contain inclusions. 2PCF analysis shows that the interparticle spacing shrinks along the normal direction (ND) and increases along the rolling direction (RD). The simulated particle distribution is very similar to that measured experimentally for similar rolling reductions. The magnitudes of major peaks of 2PCF along the ND decrease after large reduction. The locations of major peaks indicate the inter-stringer distances. Many more small peaks appear for the 2PCF along the RD, and this is related to the neighboring particles within stringers, which are along the RD.

The grasshopper problem

NASA Astrophysics Data System (ADS)

Goulko, Olga; Kent, Adrian

2017-11-01

We introduce and physically motivate the following problem in geometric combinatorics, originally inspired by analysing Bell inequalities. A grasshopper lands at a random point on a planar lawn of area 1. It then jumps once, a fixed distance d, in a random direction. What shape should the lawn be to maximize the chance that the grasshopper remains on the lawn after jumping? We show that, perhaps surprisingly, a disc-shaped lawn is not optimal for any d>0. We investigate further by introducing a spin model whose ground state corresponds to the solution of a discrete version of the grasshopper problem. Simulated annealing and parallel tempering searches are consistent with the hypothesis that, for d<π-1/2, the optimal lawn resembles a cogwheel with n cogs, where the integer n is close to π (arcsin⁡(√{π }d / 2 )) -1. We find transitions to other shapes for d ≳π-1 / 2.

Assessment of MARMOT Grain Growth Model

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

Fromm, B.; Zhang, Y.; Schwen, D.

2015-12-01

This report assesses the MARMOT grain growth model by comparing modeling predictions with experimental results from thermal annealing. The purpose here is threefold: (1) to demonstrate the validation approach of using thermal annealing experiments with non-destructive characterization, (2) to test the reconstruction capability and computation efficiency in MOOSE, and (3) to validate the grain growth model and the associated parameters that are implemented in MARMOT for UO 2. To assure a rigorous comparison, the 2D and 3D initial experimental microstructures of UO 2 samples were characterized using non-destructive Synchrotron x-ray. The same samples were then annealed at 2273K for grainmore » growth, and their initial microstructures were used as initial conditions for simulated annealing at the same temperature using MARMOT. After annealing, the final experimental microstructures were characterized again to compare with the results from simulations. So far, comparison between modeling and experiments has been done for 2D microstructures, and 3D comparison is underway. The preliminary results demonstrated the usefulness of the non-destructive characterization method for MARMOT grain growth model validation. A detailed analysis of the 3D microstructures is in progress to fully validate the current model in MARMOT.« less

Advances in Integrated Computational Materials Engineering "ICME"

NASA Astrophysics Data System (ADS)

Hirsch, Jürgen

The methods of Integrated Computational Materials Engineering that were developed and successfully applied for Aluminium have been constantly improved. The main aspects and recent advances of integrated material and process modeling are simulations of material properties like strength and forming properties and for the specific microstructure evolution during processing (rolling, extrusion, annealing) under the influence of material constitution and process variations through the production process down to the final application. Examples are discussed for the through-process simulation of microstructures and related properties of Aluminium sheet, including DC ingot casting, pre-heating and homogenization, hot and cold rolling, final annealing. New results are included of simulation solution annealing and age hardening of 6xxx alloys for automotive applications. Physically based quantitative descriptions and computer assisted evaluation methods are new ICME methods of integrating new simulation tools also for customer applications, like heat affected zones in welding of age hardening alloys. The aspects of estimating the effect of specific elements due to growing recycling volumes requested also for high end Aluminium products are also discussed, being of special interest in the Aluminium producing industries.

Field development planning using simulated annealing - optimal economic well scheduling and placement

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

Beckner, B.L.; Xong, X.

1995-12-31

A method for optimizing the net present value of a full field development by varying the placement and sequence of production wells is presented. This approach is automated and combines an economics package and Mobil`s in-house simulator, PEGASUS, within a simulated annealing optimization engine. A novel framing of the well placement and scheduling problem as a classic {open_quotes}travelling salesman problem{close_quotes} is required before optimization via simulated annealing can be applied practically. An example of a full field development using this technique shows that non-uniform well spacings are optimal (from an NPV standpoint) when the effects of well interference and variablemore » reservoir properties are considered. Examples of optimizing field NPV with variable well costs also show that non-uniform wells spacings are optimal. Project NPV increases of 25 to 30 million dollars were shown using the optimal, nonuniform development versus reasonable, uniform developments. The ability of this technology to deduce these non-uniform well spacings opens up many potential applications that should materially impact the economic performance of field developments.« less

Defect types and room-temperature ferromagnetism in undoped rutile TiO2 single crystals

NASA Astrophysics Data System (ADS)

Li, Dong-Xiang; Qin, Xiu-Bo; Zheng, Li-Rong; Li, Yu-Xiao; Cao, Xing-Zhong; Li, Zhuo-Xin; Yang, Jing; Wang, Bao-Yi

2013-03-01

Room-temperature ferromagnetism has been experimentally observed in annealed rutile TiO2 single crystals when a magnetic field is applied parallel to the sample plane. By combining X-ray absorption near the edge structure spectrum and positron annihilation lifetime spectroscopy, Ti3+—VO defect complexes (or clusters) have been identified in annealed crystals at a high vacuum. We elucidate that the unpaired 3d electrons in Ti3+ ions provide the observed room-temperature ferromagnetism. In addition, excess oxygen ions in the TiO2 lattice could induce a number of Ti vacancies which obviously increase magnetic moments.

Evolution of Grain Interfaces in Annealed Duplex Stainless Steel after Parallel Cross Rolling and Direct Rolling

PubMed Central

Wang, Ming; Li, Haoqing; Tian, Yujing; Guo, Hong; Fang, Xiaoying; Guo, Yuebin

2018-01-01

Changes in various grain interfaces, including the grain boundary and phase boundary, are a strong indication of microstructural changes, particularly ultra-fined grains achieved by large strain deformation and subsequent annealing. After direct rolling and cross rolling with the same strain of ε = 2, the distributions of the interfaces in annealed UNS S32304 duplex stainless steel were investigated using electron backscatter diffraction (EBSD) in this study. The ferrite experienced continued recovery, and a high density of low-angle grain boundaries (LAGBs) was produced. The percentage and number of twin boundaries (TBs) and LAGBs varied within the austenite. TBs were frequently found within austenite, showing a deviation from the Kurdjumov-Sachs (K-S) orientation relationship (OR) with ferrite matrix. However, LAGBs usually occur in austenite, with the K-S OR in the ferrite matrix. LAGBs were prevalent in the precipitated austenite grains, and therefore a strong texture was introduced in the cross-rolled and annealed samples, in which the precipitated austenite readily maintained the K-S OR in the ferrite matrix. By contrast, more TBs and a less robust texture were found in the precipitated austenite in direct-rolled and annealed samples, deviating from the K-S OR. PMID:29772723

Stamping an AA5754 Train Window Panel with High Dent Resistance Using Locally Annealed Blanks

NASA Astrophysics Data System (ADS)

Piccininni, A.; Guglielmi, P.; Lo Franco, A.; Palumbo, G.

2017-09-01

The warm stamping of an AA5754-H32 window panel for railway vehicles applications has been proposed in the present work. The adoption of increased working temperatures can be surely considered the most effective solution for this alloy to overcome the limited material formability at room temperature [Palumbo et al. “Warm Forming of an AA5754 Component for Railway Vehicle Applications”, Procedia Engineering, Vol. 183, 2017, Pages 351-356] but, in order to improve the overall dent resistance of the component, the initial wrought conditions have been chosen in the present work. The manufacturing of the window panel was thus subdivided into a preliminary local heat treatment (assumed to be performed by laser) to anneal the material and a subsequent warm stamping step using heated tools. The best combination of temperature and holding time able to produce the annealing of the investigated alloy was determined using the physical simulator Gleeble 3180. On the contrary, the warm forming step was designed by means of thermo-mechanical simulations: in order to model the AA5754-H32 blank with annealed regions, an extensive experimental campaign (tensile and formability tests) was conducted using specimens in the annealed (H111) and in the wrought (H32) conditions. Through the numerical approach it was thus possible define: (i) the extent of the annealed regions; (ii) the punch speed to get a sound component.

A Simulated Annealing Algorithm for the Optimization of Multistage Depressed Collector Efficiency

NASA Technical Reports Server (NTRS)

Vaden, Karl R.; Wilson, Jeffrey D.; Bulson, Brian A.

2002-01-01

The microwave traveling wave tube amplifier (TWTA) is widely used as a high-power transmitting source for space and airborne communications. One critical factor in designing a TWTA is the overall efficiency. However, overall efficiency is highly dependent upon collector efficiency; so collector design is critical to the performance of a TWTA. Therefore, NASA Glenn Research Center has developed an optimization algorithm based on Simulated Annealing to quickly design highly efficient multi-stage depressed collectors (MDC).

Minimizing distortion and internal forces in truss structures by simulated annealing

NASA Technical Reports Server (NTRS)

Kincaid, Rex K.; Padula, Sharon L.

1990-01-01

Inaccuracies in the length of members and the diameters of joints of large space structures may produce unacceptable levels of surface distortion and internal forces. Here, two discrete optimization problems are formulated, one to minimize surface distortion (DSQRMS) and the other to minimize internal forces (FSQRMS). Both of these problems are based on the influence matrices generated by a small-deformation linear analysis. Good solutions are obtained for DSQRMS and FSQRMS through the use of a simulated annealing heuristic.

Iterative repair for scheduling and rescheduling

NASA Technical Reports Server (NTRS)

Zweben, Monte; Davis, Eugene; Deale, Michael

1991-01-01

An iterative repair search method is described called constraint based simulated annealing. Simulated annealing is a hill climbing search technique capable of escaping local minima. The utility of the constraint based framework is shown by comparing search performance with and without the constraint framework on a suite of randomly generated problems. Results are also shown of applying the technique to the NASA Space Shuttle ground processing problem. These experiments show that the search methods scales to complex, real world problems and reflects interesting anytime behavior.

Design of continuous surface-relief phase plates by surface-based simulated annealing to achieve control of focal-plane irradiance

NASA Astrophysics Data System (ADS)

Lin, Y.; Kessler, T. J.; Lawrence, G. N.

1996-10-01

High-performance phase plates are of vital concern for controlling the far-field irradiance of laser-fusion systems. Several designs for solving this difficult problem have been reported in Optics Letters [e. g., S. N. Dixit et al., Opt. Lett. 19, 417 (1994)]. We report a surface-based form of simulated annealing that significantly improves the irradiance control while eliminating the high-scatter problems that have plagued other methods.

Design of a composite filter realizable on practical spatial light modulators

NASA Technical Reports Server (NTRS)

Rajan, P. K.; Ramakrishnan, Ramachandran

1994-01-01

Hybrid optical correlator systems use two spatial light modulators (SLM's), one at the input plane and the other at the filter plane. Currently available SLM's such as the deformable mirror device (DMD) and liquid crystal television (LCTV) SLM's exhibit arbitrarily constrained operating characteristics. The pattern recognition filters designed with the assumption that the SLM's have ideal operating characteristic may not behave as expected when implemented on the DMD or LCTV SLM's. Therefore it is necessary to incorporate the SLM constraints in the design of the filters. In this report, an iterative method is developed for the design of an unconstrained minimum average correlation energy (MACE) filter. Then using this algorithm a new approach for the design of a SLM constrained distortion invariant filter in the presence of input SLM is developed. Two different optimization algorithms are used to maximize the objective function during filter synthesis, one based on the simplex method and the other based on the Hooke and Jeeves method. Also, the simulated annealing based filter design algorithm proposed by Khan and Rajan is refined and improved. The performance of the filter is evaluated in terms of its recognition/discrimination capabilities using computer simulations and the results are compared with a simulated annealing optimization based MACE filter. The filters are designed for different LCTV SLM's operating characteristics and the correlation responses are compared. The distortion tolerance and the false class image discrimination qualities of the filter are comparable to those of the simulated annealing based filter but the new filter design takes about 1/6 of the computer time taken by the simulated annealing filter design.

Quantum annealing with all-to-all connected nonlinear oscillators

PubMed Central

Puri, Shruti; Andersen, Christian Kraglund; Grimsmo, Arne L.; Blais, Alexandre

2017-01-01

Quantum annealing aims at solving combinatorial optimization problems mapped to Ising interactions between quantum spins. Here, with the objective of developing a noise-resilient annealer, we propose a paradigm for quantum annealing with a scalable network of two-photon-driven Kerr-nonlinear resonators. Each resonator encodes an Ising spin in a robust degenerate subspace formed by two coherent states of opposite phases. A fully connected optimization problem is mapped to local fields driving the resonators, which are connected with only local four-body interactions. We describe an adiabatic annealing protocol in this system and analyse its performance in the presence of photon loss. Numerical simulations indicate substantial resilience to this noise channel, leading to a high success probability for quantum annealing. Finally, we propose a realistic circuit QED implementation of this promising platform for implementing a large-scale quantum Ising machine. PMID:28593952

Annealing effect of the InAs dot-in-well structure grown by MBE

NASA Astrophysics Data System (ADS)

Zhao, Xuyi; Wang, Peng; Cao, Chunfang; Yan, Jinyi; Zha, Fangxing; Wang, Hailong; Gong, Qian

2017-12-01

We have demonstrated that in situ annealing effect has to be taken into account in order to realize the 1.31 μm InAs quantum dot (QD) lasers with the dot-in-well (DWELL) structure. The photoluminescence (PL) properties have been investigated for the InAs DWELL samples annealed at different temperatures in situ, simulating the annealing process during the growth of the top cladding AlGaAs layer in the laser structure. The QDs with large size in the DWELL structure are vulnerable to the annealing process at temperatures above 550 °C, revealed by the drastic change in the PL spectra. However, the DWELL structure is stable during the annealing process at 540 °C for three hours. The thermal stability of the QDs in the DWELL structure has to be considered in the growth of QD lasers for long wavelength operation.

Microstructure engineering of Pt-Al alloy thin films through Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Harris, R. A.; Terblans, J. J.; Swart, H. C.

2014-06-01

A kinetic algorithm, based on the regular solution model, was used in conjunction with the Monte Carlo method to simulate the evolution of a micro-scaled thin film system during exposure to a high temperature environment. Pt-Al thin films were prepared via electron beam physical vapor deposition (EB-PVD) with an atomic concentration ratio of Pt63:Al37. These films were heat treated at an annealing temperature of 400 °C for 16 and 49 minutes. Scanning Auger Microscopy (SAM) (PHI 700) was used to obtain elemental maps while sputtering through the thin films. Simulations were run for the same annealing temperatures and thin-film composition. From these simulations theoretical depth profiles and simulated microstructures were obtained. These were compared to the experimentally measured depth profiles and elemental maps.

Forecasting Nonlinear Chaotic Time Series with Function Expression Method Based on an Improved Genetic-Simulated Annealing Algorithm

PubMed Central

Wang, Jun; Zhou, Bi-hua; Zhou, Shu-dao; Sheng, Zheng

2015-01-01

The paper proposes a novel function expression method to forecast chaotic time series, using an improved genetic-simulated annealing (IGSA) algorithm to establish the optimum function expression that describes the behavior of time series. In order to deal with the weakness associated with the genetic algorithm, the proposed algorithm incorporates the simulated annealing operation which has the strong local search ability into the genetic algorithm to enhance the performance of optimization; besides, the fitness function and genetic operators are also improved. Finally, the method is applied to the chaotic time series of Quadratic and Rossler maps for validation. The effect of noise in the chaotic time series is also studied numerically. The numerical results verify that the method can forecast chaotic time series with high precision and effectiveness, and the forecasting precision with certain noise is also satisfactory. It can be concluded that the IGSA algorithm is energy-efficient and superior. PMID:26000011

Vehicle routing problem with time windows using natural inspired algorithms

NASA Astrophysics Data System (ADS)

Pratiwi, A. B.; Pratama, A.; Sa’diyah, I.; Suprajitno, H.

2018-03-01

Process of distribution of goods needs a strategy to make the total cost spent for operational activities minimized. But there are several constrains have to be satisfied which are the capacity of the vehicles and the service time of the customers. This Vehicle Routing Problem with Time Windows (VRPTW) gives complex constrains problem. This paper proposes natural inspired algorithms for dealing with constrains of VRPTW which involves Bat Algorithm and Cat Swarm Optimization. Bat Algorithm is being hybrid with Simulated Annealing, the worst solution of Bat Algorithm is replaced by the solution from Simulated Annealing. Algorithm which is based on behavior of cats, Cat Swarm Optimization, is improved using Crow Search Algorithm to make simplier and faster convergence. From the computational result, these algorithms give good performances in finding the minimized total distance. Higher number of population causes better computational performance. The improved Cat Swarm Optimization with Crow Search gives better performance than the hybridization of Bat Algorithm and Simulated Annealing in dealing with big data.

Forecasting nonlinear chaotic time series with function expression method based on an improved genetic-simulated annealing algorithm.

PubMed

Wang, Jun; Zhou, Bi-hua; Zhou, Shu-dao; Sheng, Zheng

2015-01-01

The paper proposes a novel function expression method to forecast chaotic time series, using an improved genetic-simulated annealing (IGSA) algorithm to establish the optimum function expression that describes the behavior of time series. In order to deal with the weakness associated with the genetic algorithm, the proposed algorithm incorporates the simulated annealing operation which has the strong local search ability into the genetic algorithm to enhance the performance of optimization; besides, the fitness function and genetic operators are also improved. Finally, the method is applied to the chaotic time series of Quadratic and Rossler maps for validation. The effect of noise in the chaotic time series is also studied numerically. The numerical results verify that the method can forecast chaotic time series with high precision and effectiveness, and the forecasting precision with certain noise is also satisfactory. It can be concluded that the IGSA algorithm is energy-efficient and superior.

List-Based Simulated Annealing Algorithm for Traveling Salesman Problem

PubMed Central

Zhan, Shi-hua; Lin, Juan; Zhang, Ze-jun

2016-01-01

Simulated annealing (SA) algorithm is a popular intelligent optimization algorithm which has been successfully applied in many fields. Parameters' setting is a key factor for its performance, but it is also a tedious work. To simplify parameters setting, we present a list-based simulated annealing (LBSA) algorithm to solve traveling salesman problem (TSP). LBSA algorithm uses a novel list-based cooling schedule to control the decrease of temperature. Specifically, a list of temperatures is created first, and then the maximum temperature in list is used by Metropolis acceptance criterion to decide whether to accept a candidate solution. The temperature list is adapted iteratively according to the topology of the solution space of the problem. The effectiveness and the parameter sensitivity of the list-based cooling schedule are illustrated through benchmark TSP problems. The LBSA algorithm, whose performance is robust on a wide range of parameter values, shows competitive performance compared with some other state-of-the-art algorithms. PMID:27034650

A trajectory planning scheme for spacecraft in the space station environment. M.S. Thesis - University of California

NASA Technical Reports Server (NTRS)

Soller, Jeffrey Alan; Grunwald, Arthur J.; Ellis, Stephen R.

1991-01-01

Simulated annealing is used to solve a minimum fuel trajectory problem in the space station environment. The environment is special because the space station will define a multivehicle environment in space. The optimization surface is a complex nonlinear function of the initial conditions of the chase and target crafts. Small permutations in the input conditions can result in abrupt changes to the optimization surface. Since no prior knowledge about the number or location of local minima on the surface is available, the optimization must be capable of functioning on a multimodal surface. It was reported in the literature that the simulated annealing algorithm is more effective on such surfaces than descent techniques using random starting points. The simulated annealing optimization was found to be capable of identifying a minimum fuel, two-burn trajectory subject to four constraints which are integrated into the optimization using a barrier method. The computations required to solve the optimization are fast enough that missions could be planned on board the space station. Potential applications for on board planning of missions are numerous. Future research topics may include optimal planning of multi-waypoint maneuvers using a knowledge base to guide the optimization, and a study aimed at developing robust annealing schedules for potential on board missions.

Experimental demonstration of a quantum annealing algorithm for the traveling salesman problem in a nuclear-magnetic-resonance quantum simulator

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

Chen Hongwei; High Magnetic Field Laboratory, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031; Kong Xi

The method of quantum annealing (QA) is a promising way for solving many optimization problems in both classical and quantum information theory. The main advantage of this approach, compared with the gate model, is the robustness of the operations against errors originated from both external controls and the environment. In this work, we succeed in demonstrating experimentally an application of the method of QA to a simplified version of the traveling salesman problem by simulating the corresponding Schroedinger evolution with a NMR quantum simulator. The experimental results unambiguously yielded the optimal traveling route, in good agreement with the theoretical prediction.

Molecular dynamics study of intermediate phase of long chain alkyl sulfonate/water systems.

PubMed

Poghosyan, Armen H; Arsenyan, Levon H; Shahinyan, Aram A

2013-01-08

Using atomic level simulation we aimed to investigate various intermediate phases of the long chain alkyl sulfonate/water system. Overall, about 800 ns parallel molecular dynamics simulation study was conducted for a surfactant/water system consisting of 128 sodium pentadecyl sulfonate and 2251 water molecules. The GROMACS software code with united atom force field was applied. Despite some differences, the analysis of main structural parameters is in agreement with X-ray experimental findings. The mechanism of self-assembly of SPDS molecules was also examined. At T = 323 K we obtained both tilted fully interdigitated and liquid crystalline-like disordered hydrocarbon chains; hence, the presence of either gel phase that coexists with a lamellar phase or metastable gel phase with fraction of gauche configuration can be assumed. Further increase of temperature revealed that the system underwent a transition to a lamellar phase, which was clearly identified by the presence of fully disordered hydrocarbon chains. The transition from gel-to-fluid phase was implemented by simulated annealing treatment, and the phase transition point at T = 335 K was identified. The surfactant force field in its presented set is surely enabled to fully demonstrate the mechanism of self-assembly and the behavior of phase transition making it possible to get important information around the phase transition point.

Enhanced intelligent water drops algorithm for multi-depot vehicle routing problem

PubMed Central

Akutsah, Francis; Olusanya, Micheal O.; Adewumi, Aderemi O.

2018-01-01

The intelligent water drop algorithm is a swarm-based metaheuristic algorithm, inspired by the characteristics of water drops in the river and the environmental changes resulting from the action of the flowing river. Since its appearance as an alternative stochastic optimization method, the algorithm has found applications in solving a wide range of combinatorial and functional optimization problems. This paper presents an improved intelligent water drop algorithm for solving multi-depot vehicle routing problems. A simulated annealing algorithm was introduced into the proposed algorithm as a local search metaheuristic to prevent the intelligent water drop algorithm from getting trapped into local minima and also improve its solution quality. In addition, some of the potential problematic issues associated with using simulated annealing that include high computational runtime and exponential calculation of the probability of acceptance criteria, are investigated. The exponential calculation of the probability of acceptance criteria for the simulated annealing based techniques is computationally expensive. Therefore, in order to maximize the performance of the intelligent water drop algorithm using simulated annealing, a better way of calculating the probability of acceptance criteria is considered. The performance of the proposed hybrid algorithm is evaluated by using 33 standard test problems, with the results obtained compared with the solutions offered by four well-known techniques from the subject literature. Experimental results and statistical tests show that the new method possesses outstanding performance in terms of solution quality and runtime consumed. In addition, the proposed algorithm is suitable for solving large-scale problems. PMID:29554662

Enhanced intelligent water drops algorithm for multi-depot vehicle routing problem.

PubMed

Ezugwu, Absalom E; Akutsah, Francis; Olusanya, Micheal O; Adewumi, Aderemi O

2018-01-01

The intelligent water drop algorithm is a swarm-based metaheuristic algorithm, inspired by the characteristics of water drops in the river and the environmental changes resulting from the action of the flowing river. Since its appearance as an alternative stochastic optimization method, the algorithm has found applications in solving a wide range of combinatorial and functional optimization problems. This paper presents an improved intelligent water drop algorithm for solving multi-depot vehicle routing problems. A simulated annealing algorithm was introduced into the proposed algorithm as a local search metaheuristic to prevent the intelligent water drop algorithm from getting trapped into local minima and also improve its solution quality. In addition, some of the potential problematic issues associated with using simulated annealing that include high computational runtime and exponential calculation of the probability of acceptance criteria, are investigated. The exponential calculation of the probability of acceptance criteria for the simulated annealing based techniques is computationally expensive. Therefore, in order to maximize the performance of the intelligent water drop algorithm using simulated annealing, a better way of calculating the probability of acceptance criteria is considered. The performance of the proposed hybrid algorithm is evaluated by using 33 standard test problems, with the results obtained compared with the solutions offered by four well-known techniques from the subject literature. Experimental results and statistical tests show that the new method possesses outstanding performance in terms of solution quality and runtime consumed. In addition, the proposed algorithm is suitable for solving large-scale problems.

Stochastic annealing simulations of defect interactions among subcascades

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

Heinisch, H.L.; Singh, B.N.

1997-04-01

The effects of the subcascade structure of high energy cascades on the temperature dependencies of annihilation, clustering and free defect production are investigated. The subcascade structure is simulated by closely spaced groups of lower energy MD cascades. The simulation results illustrate the strong influence of the defect configuration existing in the primary damage state on subsequent intracascade evolution. Other significant factors affecting the evolution of the defect distribution are the large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. Annealing simulations are also performedmore » on high-energy, subcascade-producing cascades generated with the binary collision approximation and calibrated to MD results.« less

Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: a combined temperature programmed desorption and theoretical study.

PubMed

Kazachkin, Dmitry; Nishimura, Yoshifumi; Irle, Stephan; Morokuma, Keiji; Vidic, Radisav D; Borguet, Eric

2008-08-05

The interaction of acetone with single wall carbon nanotubes (SWCNTs) at low temperatures was studied by a combination of temperature programmed desorption (TPD) and dispersion-augmented density-functional-based tight binding (DFTB-D) theoretical simulations. On the basis of the results of the TPD study and theoretical simulations, the desorption peaks of acetone can be assigned to the following adsorption sites: (i) sites with energy of approximately 75 kJ mol (-1) ( T des approximately 300 K)endohedral sites of small diameter nanotubes ( approximately 7.7 A); (ii) sites with energy 40-68 kJ mol (-1) ( T des approximately 240 K)acetone adsorption on accessible interstitial, groove sites, and endohedral sites of larger nanotubes ( approximately 14 A); (iii) sites with energy 25-42 kJ mol (-1) ( T des approximately 140 K)acetone adsorption on external walls of SWCNTs and multilayer adsorption. Oxidatively purified SWCNTs have limited access to endohedral sites due to the presence of oxygen functionalities. Oxygen functionalities can be removed by annealing to elevated temperature (900 K) opening access to endohedral sites of nanotubes. Nonpurified, as-received SWCNTs are characterized by limited access for acetone to endohedral sites even after annealing to elevated temperatures (900 K). Annealing of both purified and as-produced SWCNTs to high temperatures (1400 K) leads to reduction of access for acetone molecules to endohedral sites of small nanotubes, probably due to defect self-healing and cap formation at the ends of SWCNTs. No chemical interaction between acetone and SWCNTs was detected for low temperature adsorption experiments. Theoretical simulations of acetone adsorption on finite pristine SWCNTs of different diameters suggest a clear relationship of the adsorption energy with tube sidewall curvature. Adsorption of acetone is due to dispersion forces, with its C-O bond either parallel to the surface or O pointing away from it. No significant charge transfer or polarization was found. Carbon black was used to model amorphous carbonaceous impurities present in as-produced SWCNTs. Desorption of acetone from carbon black revealed two peaks at approximately 140 and approximately 180-230 K, similar to two acetone desorption peaks from SWCNTs. The characteristic feature of acetone desorption from SWCNTs was peak at approximately 300 K that was not observed for carbon black. Care should be taken when assigning TPD peaks for molecules desorbing from carbon nanotubes as amorphous carbon can interfere.

Design of continuous surface-relief phase plates by surface-based simulated annealing to achieve control of focal-plane irradiance

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

Lin, Y.; Kessler, T.J.; Lawrence, G.N.

1996-10-01

High-performance phase plates are of vital concern for controlling the far-field irradiance of laser-fusion systems. Several designs for solving this difficult problem have been reported in {ital Optics} {ital Letters} [e.g., S. N. Dixit {ital et} {ital al}., Opt. Lett. {bold 19}, 417 (1994)]. We report a surface-based form of simulated annealing that significantly improves the irradiance control while eliminating the high-scatter problems that have plagued other methods. {copyright} {ital 1996 Optical Society of America.}

Functionality limit of classical simulated annealing

NASA Astrophysics Data System (ADS)

Hasegawa, M.

2015-09-01

By analyzing the system dynamics in the landscape paradigm, optimization function of classical simulated annealing is reviewed on the random traveling salesman problems. The properly functioning region of the algorithm is experimentally determined in the size-time plane and the influence of its boundary on the scalability test is examined in the standard framework of this method. From both results, an empirical choice of temperature length is plausibly explained as a minimum requirement that the algorithm maintains its scalability within its functionality limit. The study exemplifies the applicability of computational physics analysis to the optimization algorithm research.

Simulation of local ion transport in lamellar block copolymer electrolytes based on electron micrographs

DOE PAGES

Chintapalli, Mahati; Higa, Kenneth; Chen, X. Chelsea; ...

2016-12-19

A method is presented in this paper to relate local morphology and ionic conductivity in a solid, lamellar block copolymer electrolyte for lithium batteries, by simulating conductivity through transmission electron micrographs. The electrolyte consists of polystyrene-block-poly(ethylene oxide) mixed with lithium bis(trifluoromethanesulfonyl) imide salt (SEO/LiTFSI), where the polystyrene phase is structural phase and the poly(ethylene oxide)/LiTFSI phase is ionically conductive. The electric potential distribution is simulated in binarized micrographs by solving the Laplace equation with constant potential boundary conditions. A morphology factor, f, is reported for each image by calculating the effective conductivity relative to a homogenous conductor. Images from twomore » samples are examined, one annealed with large lamellar grains and one unannealed with small grains. The average value off is 0.45 ± 0.04 for the annealed sample, and 0.37 ± 0.03 for the unannealed sample, both close to the value predicted by effective medium theory, 1/2. Simulated conductivities are compared to published experimental conductivities. The value of f Unannealed/f Annealed is 0.82 for simulations and 6.2 for experiments. Simulation results correspond well to predictions by effective medium theory but do not explain the experimental measurements. Finally, observation of nanoscale morphology over length scales greater than the size of the micrographs (~1 μm) may be required to explain the experimental results.« less

Simulation of local ion transport in lamellar block copolymer electrolytes based on electron micrographs

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

Chintapalli, Mahati; Higa, Kenneth; Chen, X. Chelsea

A method is presented in this paper to relate local morphology and ionic conductivity in a solid, lamellar block copolymer electrolyte for lithium batteries, by simulating conductivity through transmission electron micrographs. The electrolyte consists of polystyrene-block-poly(ethylene oxide) mixed with lithium bis(trifluoromethanesulfonyl) imide salt (SEO/LiTFSI), where the polystyrene phase is structural phase and the poly(ethylene oxide)/LiTFSI phase is ionically conductive. The electric potential distribution is simulated in binarized micrographs by solving the Laplace equation with constant potential boundary conditions. A morphology factor, f, is reported for each image by calculating the effective conductivity relative to a homogenous conductor. Images from twomore » samples are examined, one annealed with large lamellar grains and one unannealed with small grains. The average value off is 0.45 ± 0.04 for the annealed sample, and 0.37 ± 0.03 for the unannealed sample, both close to the value predicted by effective medium theory, 1/2. Simulated conductivities are compared to published experimental conductivities. The value of f Unannealed/f Annealed is 0.82 for simulations and 6.2 for experiments. Simulation results correspond well to predictions by effective medium theory but do not explain the experimental measurements. Finally, observation of nanoscale morphology over length scales greater than the size of the micrographs (~1 μm) may be required to explain the experimental results.« less

Deterministic quantum annealing expectation-maximization algorithm

NASA Astrophysics Data System (ADS)

Miyahara, Hideyuki; Tsumura, Koji; Sughiyama, Yuki

2017-11-01

Maximum likelihood estimation (MLE) is one of the most important methods in machine learning, and the expectation-maximization (EM) algorithm is often used to obtain maximum likelihood estimates. However, EM heavily depends on initial configurations and fails to find the global optimum. On the other hand, in the field of physics, quantum annealing (QA) was proposed as a novel optimization approach. Motivated by QA, we propose a quantum annealing extension of EM, which we call the deterministic quantum annealing expectation-maximization (DQAEM) algorithm. We also discuss its advantage in terms of the path integral formulation. Furthermore, by employing numerical simulations, we illustrate how DQAEM works in MLE and show that DQAEM moderate the problem of local optima in EM.

The Role of Grain Orientation and Grain Boundary Characteristics in the Mechanical Twinning Formation in a High Manganese Twinning-Induced Plasticity Steel

NASA Astrophysics Data System (ADS)

Shterner, Vadim; Timokhina, Ilana B.; Rollett, Anthony D.; Beladi, Hossein

2018-04-01

In the current study, the dependence of mechanical twinning on grain orientation and grain boundary characteristics was investigated using quasi in-situ tensile testing. The grains of three main orientations (i.e., <111>, <110>, and <100> parallel to the tensile axis (TA)) and certain characteristics of grain boundaries (i.e., the misorientation angle and the inclination angle between the grain boundary plane normal and the TA) were examined. Among the different orientations, <111> and <100> were the most and the least favored orientations for the formation of mechanical twins, respectively. The <110> orientation was intermediate for twinning. The annealing twin boundaries appeared to be the most favorable grain boundaries for the nucleation of mechanical twinning. No dependence was found for the inclination angle of annealing twin boundaries, but the orientation of grains on either side of the annealing twin boundary exhibited a pronounced effect on the propensity for mechanical twinning. Annealing twin boundaries adjacent to high Taylor factor grains exhibited a pronounced tendency for twinning regardless of their inclination angle. In general, grain orientation has a significant influence on twinning on a specific grain boundary.

Parallelization and automatic data distribution for nuclear reactor simulations

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

Liebrock, L.M.

1997-07-01

Detailed attempts at realistic nuclear reactor simulations currently take many times real time to execute on high performance workstations. Even the fastest sequential machine can not run these simulations fast enough to ensure that the best corrective measure is used during a nuclear accident to prevent a minor malfunction from becoming a major catastrophe. Since sequential computers have nearly reached the speed of light barrier, these simulations will have to be run in parallel to make significant improvements in speed. In physical reactor plants, parallelism abounds. Fluids flow, controls change, and reactions occur in parallel with only adjacent components directlymore » affecting each other. These do not occur in the sequentialized manner, with global instantaneous effects, that is often used in simulators. Development of parallel algorithms that more closely approximate the real-world operation of a reactor may, in addition to speeding up the simulations, actually improve the accuracy and reliability of the predictions generated. Three types of parallel architecture (shared memory machines, distributed memory multicomputers, and distributed networks) are briefly reviewed as targets for parallelization of nuclear reactor simulation. Various parallelization models (loop-based model, shared memory model, functional model, data parallel model, and a combined functional and data parallel model) are discussed along with their advantages and disadvantages for nuclear reactor simulation. A variety of tools are introduced for each of the models. Emphasis is placed on the data parallel model as the primary focus for two-phase flow simulation. Tools to support data parallel programming for multiple component applications and special parallelization considerations are also discussed.« less

A scalable parallel black oil simulator on distributed memory parallel computers

NASA Astrophysics Data System (ADS)

Wang, Kun; Liu, Hui; Chen, Zhangxin

2015-11-01

This paper presents our work on developing a parallel black oil simulator for distributed memory computers based on our in-house parallel platform. The parallel simulator is designed to overcome the performance issues of common simulators that are implemented for personal computers and workstations. The finite difference method is applied to discretize the black oil model. In addition, some advanced techniques are employed to strengthen the robustness and parallel scalability of the simulator, including an inexact Newton method, matrix decoupling methods, and algebraic multigrid methods. A new multi-stage preconditioner is proposed to accelerate the solution of linear systems from the Newton methods. Numerical experiments show that our simulator is scalable and efficient, and is capable of simulating extremely large-scale black oil problems with tens of millions of grid blocks using thousands of MPI processes on parallel computers.

Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gas.

PubMed

Wen, Yushi; Zheng, Ke; Long, Xinping; Li, Ming; Xue, Xianggui; Dai, Xiaogan; Deng, Chuan

2018-04-25

In this work, self-assembly mechanism of single-wall carbon nanotube (SWCNT) during the annealing process of hot gaseous carbon is presented using reactive force field (ReaxFF)-based reactive molecular simulations. A series of simulations were performed on the evolution of reactive carbon gas. The simulation results show that the reactive carbon gas can be assembled into regular SWCNT without a catalyst. Five distinct stages of SWCNT self-assembly are proposed. For some initial configurations, the CNT was found to spin at an ultra-high rate after the nucleation. Graphical abstract Self-assembly process of single-wall carbon nanotube from the annealing of hot gaseous carbon.

Parameterization of annealing kinetics in pharmaceutical glasses.

PubMed

Hodge, Ian M

2013-07-01

Numerical simulations indicate that neglecting the canonical nonlinearity of glassy-state annealing kinetics in pharmaceutical (and other) glasses leads to good KWW fits to the dependence of enthalpy on annealing time, but with spurious KWW parameters that are affected by nonlinearity. A simplified treatment of nonlinearity that uses the Struik shift factor is found to be a useful approximation for these analyses, and can account for previously reported differences between linear and nonlinear KWW parameters (Kawakami K, Pikal MJ. 2005. J Pharm Sci 94:948-965). Copyright © 2013 Wiley Periodicals, Inc.

Material parameters from frequency dispersion simulation of floating gate memory with Ge nanocrystals in HfO2

NASA Astrophysics Data System (ADS)

Palade, C.; Lepadatu, A. M.; Slav, A.; Lazanu, S.; Teodorescu, V. S.; Stoica, T.; Ciurea, M. L.

2018-01-01

Trilayer memory capacitors with Ge nanocrystals (NCs) floating gate in HfO2 were obtained by magnetron sputtering deposition on p-type Si substrate followed by rapid thermal annealing at relatively low temperature of 600 °C. The frequency dispersion of capacitance and resistance was measured in accumulation regime of Al/HfO2 gate oxide/Ge NCs in HfO2 floating gate/HfO2 tunnel oxide/SiOx/p-Si/Al memory capacitors. For simulation of the frequency dispersion a complex circuit model was used considering an equivalent parallel RC circuit for each layer of the trilayer structure. A series resistance due to metallic contacts and Si substrate was necessary to be included in the model. A very good fit to the experimental data was obtained and the parameters of each layer in the memory capacitor, i.e. capacitances and resistances were determined and in turn the intrinsic material parameters, i.e. dielectric constants and resistivities of layers were evaluated. The results are very important for the study and optimization of the hysteresis behaviour of floating gate memories based on NCs embedded in oxide.

Non-stoquastic Hamiltonians in quantum annealing via geometric phases

NASA Astrophysics Data System (ADS)

Vinci, Walter; Lidar, Daniel A.

2017-09-01

We argue that a complete description of quantum annealing implemented with continuous variables must take into account the non-adiabatic Aharonov-Anandan geometric phase that arises when the system Hamiltonian changes during the anneal. We show that this geometric effect leads to the appearance of non-stoquasticity in the effective quantum Ising Hamiltonians that are typically used to describe quantum annealing with flux qubits. We explicitly demonstrate the effect of this geometric non-stoquasticity when quantum annealing is performed with a system of one and two coupled flux qubits. The realization of non-stoquastic Hamiltonians has important implications from a computational complexity perspective, since it is believed that in many cases quantum annealing with stoquastic Hamiltonians can be efficiently simulated via classical algorithms such as Quantum Monte Carlo. It is well known that the direct implementation of non-stoquastic Hamiltonians with flux qubits is particularly challenging. Our results suggest an alternative path for the implementation of non-stoquasticity via geometric phases that can be exploited for computational purposes.

Parallelized direct execution simulation of message-passing parallel programs

NASA Technical Reports Server (NTRS)

Dickens, Phillip M.; Heidelberger, Philip; Nicol, David M.

1994-01-01

As massively parallel computers proliferate, there is growing interest in findings ways by which performance of massively parallel codes can be efficiently predicted. This problem arises in diverse contexts such as parallelizing computers, parallel performance monitoring, and parallel algorithm development. In this paper we describe one solution where one directly executes the application code, but uses a discrete-event simulator to model details of the presumed parallel machine such as operating system and communication network behavior. Because this approach is computationally expensive, we are interested in its own parallelization specifically the parallelization of the discrete-event simulator. We describe methods suitable for parallelized direct execution simulation of message-passing parallel programs, and report on the performance of such a system, Large Application Parallel Simulation Environment (LAPSE), we have built on the Intel Paragon. On all codes measured to date, LAPSE predicts performance well typically within 10 percent relative error. Depending on the nature of the application code, we have observed low slowdowns (relative to natively executing code) and high relative speedups using up to 64 processors.

Simulated annealing algorithm for solving chambering student-case assignment problem

NASA Astrophysics Data System (ADS)

Ghazali, Saadiah; Abdul-Rahman, Syariza

2015-12-01

The problem related to project assignment problem is one of popular practical problem that appear nowadays. The challenge of solving the problem raise whenever the complexity related to preferences, the existence of real-world constraints and problem size increased. This study focuses on solving a chambering student-case assignment problem by using a simulated annealing algorithm where this problem is classified under project assignment problem. The project assignment problem is considered as hard combinatorial optimization problem and solving it using a metaheuristic approach is an advantage because it could return a good solution in a reasonable time. The problem of assigning chambering students to cases has never been addressed in the literature before. For the proposed problem, it is essential for law graduates to peruse in chambers before they are qualified to become legal counselor. Thus, assigning the chambering students to cases is a critically needed especially when involving many preferences. Hence, this study presents a preliminary study of the proposed project assignment problem. The objective of the study is to minimize the total completion time for all students in solving the given cases. This study employed a minimum cost greedy heuristic in order to construct a feasible initial solution. The search then is preceded with a simulated annealing algorithm for further improvement of solution quality. The analysis of the obtained result has shown that the proposed simulated annealing algorithm has greatly improved the solution constructed by the minimum cost greedy heuristic. Hence, this research has demonstrated the advantages of solving project assignment problem by using metaheuristic techniques.

A parallel algorithm for switch-level timing simulation on a hypercube multiprocessor

NASA Technical Reports Server (NTRS)

Rao, Hariprasad Nannapaneni

1989-01-01

The parallel approach to speeding up simulation is studied, specifically the simulation of digital LSI MOS circuitry on the Intel iPSC/2 hypercube. The simulation algorithm is based on RSIM, an event driven switch-level simulator that incorporates a linear transistor model for simulating digital MOS circuits. Parallel processing techniques based on the concepts of Virtual Time and rollback are utilized so that portions of the circuit may be simulated on separate processors, in parallel for as large an increase in speed as possible. A partitioning algorithm is also developed in order to subdivide the circuit for parallel processing.

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.

Solving the patient zero inverse problem by using generalized simulated annealing

NASA Astrophysics Data System (ADS)

Menin, Olavo H.; Bauch, Chris T.

2018-01-01

Identifying patient zero - the initially infected source of a given outbreak - is an important step in epidemiological investigations of both existing and emerging infectious diseases. Here, the use of the Generalized Simulated Annealing algorithm (GSA) to solve the inverse problem of finding the source of an outbreak is studied. The classical disease natural histories susceptible-infected (SI), susceptible-infected-susceptible (SIS), susceptible-infected-recovered (SIR) and susceptible-infected-recovered-susceptible (SIRS) in a regular lattice are addressed. Both the position of patient zero and its time of infection are considered unknown. The algorithm performance with respect to the generalization parameter q˜v and the fraction ρ of infected nodes for whom infection was ascertained is assessed. Numerical experiments show the algorithm is able to retrieve the epidemic source with good accuracy, even when ρ is small, but present no evidence to support that GSA performs better than its classical version. Our results suggest that simulated annealing could be a helpful tool for identifying patient zero in an outbreak where not all cases can be ascertained.

Robust quantum optimizer with full connectivity.

PubMed

Nigg, Simon E; Lörch, Niels; Tiwari, Rakesh P

2017-04-01

Quantum phenomena have the potential to speed up the solution of hard optimization problems. For example, quantum annealing, based on the quantum tunneling effect, has recently been shown to scale exponentially better with system size than classical simulated annealing. However, current realizations of quantum annealers with superconducting qubits face two major challenges. First, the connectivity between the qubits is limited, excluding many optimization problems from a direct implementation. Second, decoherence degrades the success probability of the optimization. We address both of these shortcomings and propose an architecture in which the qubits are robustly encoded in continuous variable degrees of freedom. By leveraging the phenomenon of flux quantization, all-to-all connectivity with sufficient tunability to implement many relevant optimization problems is obtained without overhead. Furthermore, we demonstrate the robustness of this architecture by simulating the optimal solution of a small instance of the nondeterministic polynomial-time hard (NP-hard) and fully connected number partitioning problem in the presence of dissipation.

Synchronization Of Parallel Discrete Event Simulations

NASA Technical Reports Server (NTRS)

Steinman, Jeffrey S.

1992-01-01

Adaptive, parallel, discrete-event-simulation-synchronization algorithm, Breathing Time Buckets, developed in Synchronous Parallel Environment for Emulation and Discrete Event Simulation (SPEEDES) operating system. Algorithm allows parallel simulations to process events optimistically in fluctuating time cycles that naturally adapt while simulation in progress. Combines best of optimistic and conservative synchronization strategies while avoiding major disadvantages. Algorithm processes events optimistically in time cycles adapting while simulation in progress. Well suited for modeling communication networks, for large-scale war games, for simulated flights of aircraft, for simulations of computer equipment, for mathematical modeling, for interactive engineering simulations, and for depictions of flows of information.

Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

PubMed

Bratholm, Lars A; Jensen, Jan H

2017-03-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural change may be due to force field deficiencies. The overall accuracy of the empirical methods are slightly improved by annealing the CHARMM structure with ProCS15, which may suggest that the minor structural changes introduced by ProCS15-based annealing improves the accuracy of the protein structures. Having established that QM-based chemical shift prediction can deliver the same accuracy as empirical shift predictors we hope this can help increase the accuracy of related approaches such as QM/MM or linear scaling approaches or interpreting protein structural dynamics from QM-derived chemical shift.

Neighbourhood generation mechanism applied in simulated annealing to job shop scheduling problems

NASA Astrophysics Data System (ADS)

Cruz-Chávez, Marco Antonio

2015-11-01

This paper presents a neighbourhood generation mechanism for the job shop scheduling problems (JSSPs). In order to obtain a feasible neighbour with the generation mechanism, it is only necessary to generate a permutation of an adjacent pair of operations in a scheduling of the JSSP. If there is no slack time between the adjacent pair of operations that is permuted, then it is proven, through theory and experimentation, that the new neighbour (schedule) generated is feasible. It is demonstrated that the neighbourhood generation mechanism is very efficient and effective in a simulated annealing.

Analytical Applications of Monte Carlo Techniques.

ERIC Educational Resources Information Center

Guell, Oscar A.; Holcombe, James A.

1990-01-01

Described are analytical applications of the theory of random processes, in particular solutions obtained by using statistical procedures known as Monte Carlo techniques. Supercomputer simulations, sampling, integration, ensemble, annealing, and explicit simulation are discussed. (CW)

Self-Tuning of Design Variables for Generalized Predictive Control

NASA Technical Reports Server (NTRS)

Lin, Chaung; Juang, Jer-Nan

2000-01-01

Three techniques are introduced to determine the order and control weighting for the design of a generalized predictive controller. These techniques are based on the application of fuzzy logic, genetic algorithms, and simulated annealing to conduct an optimal search on specific performance indexes or objective functions. Fuzzy logic is found to be feasible for real-time and on-line implementation due to its smooth and quick convergence. On the other hand, genetic algorithms and simulated annealing are applicable for initial estimation of the model order and control weighting, and final fine-tuning within a small region of the solution space, Several numerical simulations for a multiple-input and multiple-output system are given to illustrate the techniques developed in this paper.

Impact on molecular organization of amylopectin in starch granules upon annealing.

PubMed

Vamadevan, Varatharajan; Bertoft, Eric; Soldatov, Dmitriy V; Seetharaman, Koushik

2013-10-15

This study investigated the influence of the internal structure of amylopectin on annealing (3h, 24h) of starches from four different types of amylopectin (Bertoft, Koch, & Aman, 2012; Bertoft, Piyachomkwan, Chatakanonda, & Sriroth, 2008). Regardless of the starch source and incubation time, annealing significantly increased the onset gelatinization temperature (To) and narrowed and deepened the amylopectin endotherm. However, the extent of the change in the melting temperature (Tm) and the enthalpy of gelatinization (ΔH) differed among the types. In terms of the To and Tm, starches from type 1 (oat, rye, barley, and waxy barley) showed the most significant response to annealing. The Tm of starches belonging to type 2 (waxy maize, rice, waxy rice, and sago) remained unchanged after 3h of annealing. Type 1 and type 2 starches with the lowest gelatinization temperatures showed the greatest increase in melting temperature after annealing. However, type 3 (tapioca, mung bean, and arrowroot) and type 4 (potato, waxy potato, canna, and yam) starches were not in line with these observations. Instead, starches from type 3 and type 4 showed a pronounced increase in the ΔH. The inter-block chain length (IB-CL) (distance between tightly branched units within a cluster) correlated positively (r=0.93, p<0.01) with the change in enthalpy after 24h of annealing. These data indicate that a short IB-CL affects the optimum registration of double helices within the crystalline lamellae. The relationship between the gelatinization parameters before and after annealing suggests that type 1 and 2 starches might possess a high number of unpacked double helices (type 1>type 2) compared to other types. Longer IB-CLs, which facilitate the parallel packing of splayed double helices, and the lengthening of double helices likely increased the ΔH in type 3 and type 4 starches. It is concluded that annealing can be used as a probe for visualizing the organization of glucan chains (alignment of double helices/degree of perfection) within crystalline lamellae. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effect of deposition rate on melting point of copper film catalyst substrate at atomic scale

NASA Astrophysics Data System (ADS)

Marimpul, Rinaldo; Syuhada, Ibnu; Rosikhin, Ahmad; Winata, Toto

2018-03-01

Annealing process of copper film catalyst substrate was studied by molcular dynamics simulation. This copper film catalyst substrate was produced using thermal evaporation method. The annealing process was limited in nanosecond order to observe the mechanism at atomic scale. We found that deposition rate parameter affected the melting point of catalyst substrate. The change of crystalline structure of copper atoms was observed before it had been already at melting point. The optimum annealing temperature was obtained to get the highest percentage of fcc structure on copper film catalyst substrate.

Ensemble of hybrid genetic algorithm for two-dimensional phase unwrapping

NASA Astrophysics Data System (ADS)

Balakrishnan, D.; Quan, C.; Tay, C. J.

2013-06-01

The phase unwrapping is the final and trickiest step in any phase retrieval technique. Phase unwrapping by artificial intelligence methods (optimization algorithms) such as hybrid genetic algorithm, reverse simulated annealing, particle swarm optimization, minimum cost matching showed better results than conventional phase unwrapping methods. In this paper, Ensemble of hybrid genetic algorithm with parallel populations is proposed to solve the branch-cut phase unwrapping problem. In a single populated hybrid genetic algorithm, the selection, cross-over and mutation operators are applied to obtain new population in every generation. The parameters and choice of operators will affect the performance of the hybrid genetic algorithm. The ensemble of hybrid genetic algorithm will facilitate to have different parameters set and different choice of operators simultaneously. Each population will use different set of parameters and the offspring of each population will compete against the offspring of all other populations, which use different set of parameters. The effectiveness of proposed algorithm is demonstrated by phase unwrapping examples and advantages of the proposed method are discussed.

Implementation of Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software

DTIC Science & Technology

2015-08-01

Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) Software by N Scott Weingarten and James P Larentzos Approved for...Massively Parallel Simulator ( LAMMPS ) Software by N Scott Weingarten Weapons and Materials Research Directorate, ARL James P Larentzos Engility...Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) Software 5a. CONTRACT NUMBER 5b

Simulated annealing model of acupuncture

NASA Astrophysics Data System (ADS)

Shang, Charles; Szu, Harold

2015-05-01

The growth control singularity model suggests that acupuncture points (acupoints) originate from organizers in embryogenesis. Organizers are singular points in growth control. Acupuncture can cause perturbation of a system with effects similar to simulated annealing. In clinical trial, the goal of a treatment is to relieve certain disorder which corresponds to reaching certain local optimum in simulated annealing. The self-organizing effect of the system is limited and related to the person's general health and age. Perturbation at acupoints can lead a stronger local excitation (analogous to higher annealing temperature) compared to perturbation at non-singular points (placebo control points). Such difference diminishes as the number of perturbed points increases due to the wider distribution of the limited self-organizing activity. This model explains the following facts from systematic reviews of acupuncture trials: 1. Properly chosen single acupoint treatment for certain disorder can lead to highly repeatable efficacy above placebo 2. When multiple acupoints are used, the result can be highly repeatable if the patients are relatively healthy and young but are usually mixed if the patients are old, frail and have multiple disorders at the same time as the number of local optima or comorbidities increases. 3. As number of acupoints used increases, the efficacy difference between sham and real acupuncture often diminishes. It predicted that the efficacy of acupuncture is negatively correlated to the disease chronicity, severity and patient's age. This is the first biological - physical model of acupuncture which can predict and guide clinical acupuncture research.

Formation of carbon nanoclusters by implantation of keV carbon ions in fused silica followed by thermal annealing

NASA Astrophysics Data System (ADS)

Olivero, P.; Peng, J. L.; Liu, A.; Reichart, P.; McCallum, J. C.; Sze, J. Y.; Lau, S. P.; Tay, B. K.; Kalish, R.; Dhar, S.; Feldman, Leonard; Jamieson, David N.; Prawer, Steven

2005-02-01

In the last decade, the synthesis and characterization of nanometer sized carbon clusters have attracted growing interest within the scientific community. This is due to both scientific interest in the process of diamond nucleation and growth, and to the promising technological applications in nanoelectronics and quantum communications and computing. Our research group has demonstrated that MeV carbon ion implantation in fused silica followed by thermal annealing in the presence of hydrogen leads to the formation of nanocrystalline diamond, with cluster size ranging from 5 to 40 nm. In the present paper, we report the synthesis of carbon nanoclusters by the implantation into fused silica of keV carbon ions using the Plasma Immersion Ion Implantation (PIII) technique, followed by thermal annealing in forming gas (4% 2H in Ar). The present study is aimed at evaluating this implantation technique that has the advantage of allowing high fluence-rates on large substrates. The carbon nanostructures have been characterized with optical absorption and Raman spectroscopies, cross sectional Transmission Electron Microscopy (TEM), and Parallel Electron Energy Loss Spectroscopy (PEELS). Nuclear Reaction Analysis (NRA) has been employed to evaluate the deuterium incorporation during the annealing process, as a key mechanism to stabilize the formation of the clusters.

Effect of Annealing Treatments on the Microstructure, Mechanical Properties and Corrosion Behavior of Direct Metal Laser Sintered Ti-6Al-4V

NASA Astrophysics Data System (ADS)

Xu, Yangzi; Lu, Yuan; Sundberg, Kristin L.; Liang, Jianyu; Sisson, Richard D.

2017-05-01

An experimental investigation on the effects of post-annealing treatments on the microstructure, mechanical properties and corrosion behavior of direct metal laser sintered Ti-6Al-4V alloys has been conducted. The microstructure and phase evolution as affected by annealing treatment temperature were examined through scanning electron microscopy and x-ray diffraction. The tensile properties and Vickers hardness were measured and compared to the commercial Grade 5 Ti-6Al-4V alloy. Corrosion behavior of the parts was analyzed electrochemically in simulated body fluid at 37 °C. It was found out that the as-printed parts mainly composed of non-equilibrium α' phase. Annealing treatment allowed the transformation from α' to α phase and the development of β phase. The tensile test results indicated that post-annealing treatment could improve the ductility and decrease the strength. The as-printed Ti-6Al-4V part exhibits inferior corrosion resistance compared to the commercial alloy, and post-annealing treatment can reduce its susceptibility to corrosion by reducing the two-phase interface area.

Prediction of the thermal annealing of thick oxide metal-oxide-semiconductor dosimeters irradiated in a harsh radiation environment

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

Ravotti, F.; Glaser, M.; Saigne, F.

Radiation-sensing metal-oxide-semiconductor field-effect transistors produced by the laboratory LAAS-CNRS were exposed to a harsh hadron field that represents the real radiation environment expected at the CERN Large Hadron Collider experiments. The long-term stability of the transistor's I{sub ds}-V{sub gs} characteristic was investigated using the isochronal annealing technique. In this work, devices exposed to high intensity hadron levels ({phi}{>=}10{sup 12} neutrons/cm{sup 2}) show evidences of displacement damages in the I{sub ds}-V{sub gs} annealing behavior. By comparing experimental and simulated results over 14 months, the isochronal annealing method, originally devoted to oxide trapped charge, is shown to enable prediction of the recoverymore » of silicon bulk defects.« less

Two-axis magnetic field sensor

NASA Technical Reports Server (NTRS)

Smith, Carl H. (Inventor); Nordman, Catherine A. (Inventor); Jander, Albrecht (Inventor); Qian, Zhenghong (Inventor)

2006-01-01

A ferromagnetic thin-film based magnetic field sensor with first and second sensitive direction sensing structures each having a nonmagnetic intermediate layer with two major surfaces on opposite sides thereof having a magnetization reference layer on one and an anisotropic ferromagnetic material sensing layer on the other having a length in a selected length direction and a smaller width perpendicular thereto and parallel to the relatively fixed magnetization direction. The relatively fixed magnetization direction of said magnetization reference layer in each is oriented in substantially parallel to the substrate but substantially perpendicular to that of the other. An annealing process is used to form the desired magnetization directions.

Bayesian Parameter Inference and Model Selection by Population Annealing in Systems Biology

PubMed Central

Murakami, Yohei

2014-01-01

Parameter inference and model selection are very important for mathematical modeling in systems biology. Bayesian statistics can be used to conduct both parameter inference and model selection. Especially, the framework named approximate Bayesian computation is often used for parameter inference and model selection in systems biology. However, Monte Carlo methods needs to be used to compute Bayesian posterior distributions. In addition, the posterior distributions of parameters are sometimes almost uniform or very similar to their prior distributions. In such cases, it is difficult to choose one specific value of parameter with high credibility as the representative value of the distribution. To overcome the problems, we introduced one of the population Monte Carlo algorithms, population annealing. Although population annealing is usually used in statistical mechanics, we showed that population annealing can be used to compute Bayesian posterior distributions in the approximate Bayesian computation framework. To deal with un-identifiability of the representative values of parameters, we proposed to run the simulations with the parameter ensemble sampled from the posterior distribution, named “posterior parameter ensemble”. We showed that population annealing is an efficient and convenient algorithm to generate posterior parameter ensemble. We also showed that the simulations with the posterior parameter ensemble can, not only reproduce the data used for parameter inference, but also capture and predict the data which was not used for parameter inference. Lastly, we introduced the marginal likelihood in the approximate Bayesian computation framework for Bayesian model selection. We showed that population annealing enables us to compute the marginal likelihood in the approximate Bayesian computation framework and conduct model selection depending on the Bayes factor. PMID:25089832

Iterative simulated quenching for designing irregular-spot-array generators.

PubMed

Gillet, J N; Sheng, Y

2000-07-10

We propose a novel, to our knowledge, algorithm of iterative simulated quenching with temperature rescaling for designing diffractive optical elements, based on an analogy between simulated annealing and statistical thermodynamics. The temperature is iteratively rescaled at the end of each quenching process according to ensemble statistics to bring the system back from a frozen imperfect state with a local minimum of energy to a dynamic state in a Boltzmann heat bath in thermal equilibrium at the rescaled temperature. The new algorithm achieves much lower cost function and reconstruction error and higher diffraction efficiency than conventional simulated annealing with a fast exponential cooling schedule and is easy to program. The algorithm is used to design binary-phase generators of large irregular spot arrays. The diffractive phase elements have trapezoidal apertures of varying heights, which fit ideal arbitrary-shaped apertures better than do trapezoidal apertures of fixed heights.

Understanding Quantum Tunneling through Quantum Monte Carlo Simulations.

PubMed

Isakov, Sergei V; Mazzola, Guglielmo; Smelyanskiy, Vadim N; Jiang, Zhang; Boixo, Sergio; Neven, Hartmut; Troyer, Matthias

2016-10-28

The tunneling between the two ground states of an Ising ferromagnet is a typical example of many-body tunneling processes between two local minima, as they occur during quantum annealing. Performing quantum Monte Carlo (QMC) simulations we find that the QMC tunneling rate displays the same scaling with system size, as the rate of incoherent tunneling. The scaling in both cases is O(Δ^{2}), where Δ is the tunneling splitting (or equivalently the minimum spectral gap). An important consequence is that QMC simulations can be used to predict the performance of a quantum annealer for tunneling through a barrier. Furthermore, by using open instead of periodic boundary conditions in imaginary time, equivalent to a projector QMC algorithm, we obtain a quadratic speedup for QMC simulations, and achieve linear scaling in Δ. We provide a physical understanding of these results and their range of applicability based on an instanton picture.

First-order design of geodetic networks using the simulated annealing method

NASA Astrophysics Data System (ADS)

Berné, J. L.; Baselga, S.

2004-09-01

The general problem of the optimal design for a geodetic network subject to any extrinsic factors, namely the first-order design problem, can be dealt with as a numeric optimization problem. The classic theory of this problem and the optimization methods are revised. Then the innovative use of the simulated annealing method, which has been successfully applied in other fields, is presented for this classical geodetic problem. This method, belonging to iterative heuristic techniques in operational research, uses a thermodynamical analogy to crystalline networks to offer a solution that converges probabilistically to the global optimum. Basic formulation and some examples are studied.

Sparse approximation problem: how rapid simulated annealing succeeds and fails

NASA Astrophysics Data System (ADS)

Obuchi, Tomoyuki; Kabashima, Yoshiyuki

2016-03-01

Information processing techniques based on sparseness have been actively studied in several disciplines. Among them, a mathematical framework to approximately express a given dataset by a combination of a small number of basis vectors of an overcomplete basis is termed the sparse approximation. In this paper, we apply simulated annealing, a metaheuristic algorithm for general optimization problems, to sparse approximation in the situation where the given data have a planted sparse representation and noise is present. The result in the noiseless case shows that our simulated annealing works well in a reasonable parameter region: the planted solution is found fairly rapidly. This is true even in the case where a common relaxation of the sparse approximation problem, the G-relaxation, is ineffective. On the other hand, when the dimensionality of the data is close to the number of non-zero components, another metastable state emerges, and our algorithm fails to find the planted solution. This phenomenon is associated with a first-order phase transition. In the case of very strong noise, it is no longer meaningful to search for the planted solution. In this situation, our algorithm determines a solution with close-to-minimum distortion fairly quickly.

Optimization of cladding parameters for resisting corrosion on low carbon steels using simulated annealing algorithm

NASA Astrophysics Data System (ADS)

Balan, A. V.; Shivasankaran, N.; Magibalan, S.

2018-04-01

Low carbon steels used in chemical industries are frequently affected by corrosion. Cladding is a surfacing process used for depositing a thick layer of filler metal in a highly corrosive materials to achieve corrosion resistance. Flux cored arc welding (FCAW) is preferred in cladding process due to its augmented efficiency and higher deposition rate. In this cladding process, the effect of corrosion can be minimized by controlling the output responses such as minimizing dilution, penetration and maximizing bead width, reinforcement and ferrite number. This paper deals with the multi-objective optimization of flux cored arc welding responses by controlling the process parameters such as wire feed rate, welding speed, Nozzle to plate distance, welding gun angle for super duplex stainless steel material using simulated annealing technique. Regression equation has been developed and validated using ANOVA technique. The multi-objective optimization of weld bead parameters was carried out using simulated annealing to obtain optimum bead geometry for reducing corrosion. The potentiodynamic polarization test reveals the balanced formation of fine particles of ferrite and autenite content with desensitized nature of the microstructure in the optimized clad bead.

Kinetics modeling of precipitation with characteristic shape during post-implantation annealing

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

Li, Kun-Dar, E-mail: kundar@mail.nutn.edu.tw; Chen, Kwanyu

2015-11-15

In this study, we investigated the precipitation with characteristic shape in the microstructure during post-implantation annealing via a theoretical modeling approach. The processes of precipitates formation and evolution during phase separation were based on a nucleation and growth mechanism of atomic diffusion. Different stages of the precipitation, including the nucleation, growth and coalescence, were distinctly revealed in the numerical simulations. In addition, the influences of ion dose, temperature and crystallographic symmetry on the processes of faceted precipitation were also demonstrated. To comprehend the kinetic mechanism, the simulation results were further analyzed quantitatively by the Kolmogorov-Johnson-Mehl-Avrami (KJMA) equation. The Avrami exponentsmore » obtained from the regression curves varied from 1.47 to 0.52 for different conditions. With the increase of ion dose and temperature, the nucleation and growth of precipitations were expedited in accordance with the shortened incubation time and the raised coefficient of growth rate. A miscellaneous shape of precipitates in various crystallographic symmetry systems could be simulated through this anisotropic model. From the analyses of the kinetics, more fundamental information about the nucleation and growth mechanism of faceted precipitation during post-implantation annealing was acquired for future application.« less

Excess oxygen limited diffusion and precipitation of iron in amorphous silicon dioxide

NASA Astrophysics Data System (ADS)

Leveneur, J.; Langlois, M.; Kennedy, J.; Metson, James B.

2017-10-01

In micro- and nano- electronic device fabrication, and particularly 3D designs, the diffusion of a metal into sublayers during annealing needs to be minimized as it is usually detrimental to device performance. Diffusion also causes the formation and growth of nanoprecipitates in solid matrices. In this paper, the diffusion behavior of low energy, low fluence, ion implanted iron into a thermally grown silicon oxide layer on silicon is investigated. Different ion beam analysis and imaging techniques were used. Magnetization measurements were also undertaken to provide evidence of nanocrystalline ordering. While standard vacuum furnace annealing and electron beam annealing lead to fast diffusion of the implanted species towards the Si/SiO2 interface, we show that furnace annealing in an oxygen rich atmosphere prevents the diffusion of iron that, in turn, limits the growth of the nanoparticles. The diffusion and particle growth is also greatly reduced when oxygen atoms are implanted in the SiO2 prior to Fe implantation, effectively acting as a diffusion barrier. The excess oxygen is hypothesized to trap Fe atoms and reduce their mean free path during the diffusion. Monte-Carlo simulations of the diffusion process which consider the random walk of Fe, Fick's diffusion of O atoms, Fe precipitation, and desorption of the SiO2 layer under the electron beam annealing were performed. Simulation results for the three preparation conditions are found in good agreement with the experimental data.

Depth profiles of oxygen precipitates in nitride-coated silicon wafers subjected to rapid thermal annealing

NASA Astrophysics Data System (ADS)

Voronkov, V. V.; Falster, R.; Kim, TaeHyeong; Park, SoonSung; Torack, T.

2013-07-01

Silicon wafers, coated with a silicon nitride layer and subjected to high temperature Rapid Thermal Annealing (RTA) in Ar, show—upon a subsequent two-step precipitation anneal cycle (such as 800 °C + 1000 °C)—peculiar depth profiles of oxygen precipitate densities. Some profiles are sharply peaked near the wafer surface, sometimes with a zero bulk density. Other profiles are uniform in depth. The maximum density is always the same. These profiles are well reproduced by simulations assuming that precipitation starts from a uniformly distributed small oxide plates originated from RTA step and composed of oxygen atoms and vacancies ("VO2 plates"). During the first step of the precipitation anneal, an oxide layer propagates around this core plate by a process of oxygen attachment, meaning that an oxygen-only ring-shaped plate emerges around the original plate. These rings, depending on their size, then either dissolve or grow during the second part of the anneal leading to a rich variety of density profiles.

Rapid shear alignment of sub-10 nm cylinder-forming block copolymer films based on thermal expansion mismatch

NASA Astrophysics Data System (ADS)

Nicaise, Samuel M.; Gadelrab, Karim R.; G, Amir Tavakkoli K.; Ross, Caroline A.; Alexander-Katz, Alfredo; Berggren, Karl K.

2018-01-01

Directed self-assembly of block copolymers (BCPs) provided by shear-stress can produce aligned sub-10 nm structures over large areas for applications in integrated circuits, next-generation data storage, and plasmonic structures. In this work, we present a fast, versatile BCP shear-alignment process based on coefficient of thermal expansion mismatch of the BCP film, a rigid top coat and a substrate. Monolayer and bilayer cylindrical microdomains of poly(styrene-b-dimethylsiloxane) aligned preferentially in-plane and orthogonal to naturally-forming or engineered cracks in the top coat film, allowing for orientation control over 1 cm2 substrates. Annealing temperatures, up to 275 °C, provided low-defect alignment up to 2 mm away from cracks for rapid (<1 min) annealing times. Finite-element simulations of the stress as a function of annealing time, annealing temperature, and distance from cracks showed that shear stress during the cooling phase of the thermal annealing was critical for the observed microdomain alignment.

Quantum Monte Carlo tunneling from quantum chemistry to quantum annealing

NASA Astrophysics Data System (ADS)

Mazzola, Guglielmo; Smelyanskiy, Vadim N.; Troyer, Matthias

2017-10-01

Quantum tunneling is ubiquitous across different fields, from quantum chemical reactions and magnetic materials to quantum simulators and quantum computers. While simulating the real-time quantum dynamics of tunneling is infeasible for high-dimensional systems, quantum tunneling also shows up in quantum Monte Carlo (QMC) simulations, which aim to simulate quantum statistics with resources growing only polynomially with the system size. Here we extend the recent results obtained for quantum spin models [Phys. Rev. Lett. 117, 180402 (2016), 10.1103/PhysRevLett.117.180402], and we study continuous-variable models for proton transfer reactions. We demonstrate that QMC simulations efficiently recover the scaling of ground-state tunneling rates due to the existence of an instanton path, which always connects the reactant state with the product. We discuss the implications of our results in the context of quantum chemical reactions and quantum annealing, where quantum tunneling is expected to be a valuable resource for solving combinatorial optimization problems.

Simulation Exploration through Immersive Parallel Planes

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

Brunhart-Lupo, Nicholas J; Bush, Brian W; Gruchalla, Kenny M

We present a visualization-driven simulation system that tightly couples systems dynamics simulations with an immersive virtual environment to allow analysts to rapidly develop and test hypotheses in a high-dimensional parameter space. To accomplish this, we generalize the two-dimensional parallel-coordinates statistical graphic as an immersive 'parallel-planes' visualization for multivariate time series emitted by simulations running in parallel with the visualization. In contrast to traditional parallel coordinate's mapping the multivariate dimensions onto coordinate axes represented by a series of parallel lines, we map pairs of the multivariate dimensions onto a series of parallel rectangles. As in the case of parallel coordinates, eachmore » individual observation in the dataset is mapped to a polyline whose vertices coincide with its coordinate values. Regions of the rectangles can be 'brushed' to highlight and select observations of interest: a 'slider' control allows the user to filter the observations by their time coordinate. In an immersive virtual environment, users interact with the parallel planes using a joystick that can select regions on the planes, manipulate selection, and filter time. The brushing and selection actions are used to both explore existing data as well as to launch additional simulations corresponding to the visually selected portions of the input parameter space. As soon as the new simulations complete, their resulting observations are displayed in the virtual environment. This tight feedback loop between simulation and immersive analytics accelerates users' realization of insights about the simulation and its output.« less

Simulation Exploration through Immersive Parallel Planes: Preprint

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

Brunhart-Lupo, Nicholas; Bush, Brian W.; Gruchalla, Kenny

We present a visualization-driven simulation system that tightly couples systems dynamics simulations with an immersive virtual environment to allow analysts to rapidly develop and test hypotheses in a high-dimensional parameter space. To accomplish this, we generalize the two-dimensional parallel-coordinates statistical graphic as an immersive 'parallel-planes' visualization for multivariate time series emitted by simulations running in parallel with the visualization. In contrast to traditional parallel coordinate's mapping the multivariate dimensions onto coordinate axes represented by a series of parallel lines, we map pairs of the multivariate dimensions onto a series of parallel rectangles. As in the case of parallel coordinates, eachmore » individual observation in the dataset is mapped to a polyline whose vertices coincide with its coordinate values. Regions of the rectangles can be 'brushed' to highlight and select observations of interest: a 'slider' control allows the user to filter the observations by their time coordinate. In an immersive virtual environment, users interact with the parallel planes using a joystick that can select regions on the planes, manipulate selection, and filter time. The brushing and selection actions are used to both explore existing data as well as to launch additional simulations corresponding to the visually selected portions of the input parameter space. As soon as the new simulations complete, their resulting observations are displayed in the virtual environment. This tight feedback loop between simulation and immersive analytics accelerates users' realization of insights about the simulation and its output.« less

A path-level exact parallelization strategy for sequential simulation

NASA Astrophysics Data System (ADS)

Peredo, Oscar F.; Baeza, Daniel; Ortiz, Julián M.; Herrero, José R.

2018-01-01

Sequential Simulation is a well known method in geostatistical modelling. Following the Bayesian approach for simulation of conditionally dependent random events, Sequential Indicator Simulation (SIS) method draws simulated values for K categories (categorical case) or classes defined by K different thresholds (continuous case). Similarly, Sequential Gaussian Simulation (SGS) method draws simulated values from a multivariate Gaussian field. In this work, a path-level approach to parallelize SIS and SGS methods is presented. A first stage of re-arrangement of the simulation path is performed, followed by a second stage of parallel simulation for non-conflicting nodes. A key advantage of the proposed parallelization method is to generate identical realizations as with the original non-parallelized methods. Case studies are presented using two sequential simulation codes from GSLIB: SISIM and SGSIM. Execution time and speedup results are shown for large-scale domains, with many categories and maximum kriging neighbours in each case, achieving high speedup results in the best scenarios using 16 threads of execution in a single machine.

Development of a Tool for an Efficient Calibration of CORSIM Models

DOT National Transportation Integrated Search

2014-08-01

This project proposes a Memetic Algorithm (MA) for the calibration of microscopic traffic flow simulation models. The proposed MA includes a combination of genetic and simulated annealing algorithms. The genetic algorithm performs the exploration of ...

Effect of Annealing on Microstructure and Tensile Properties of 5052/AZ31/5052 Clad Sheets

NASA Astrophysics Data System (ADS)

Nie, Huihui; Liang, Wei; Chi, Chengzhong; Li, Xianrong; Fan, Haiwei; Yang, Fuqian

2016-05-01

Three-layered 5052Al/AZ31Mg/5052Al (5052/AZ31/5052) clad sheets were fabricated by four-pass rolling and annealed under different conditions. Under the optimal annealing condition, homogeneous and equiaxial grains with an average AZ31 grain size of 5.24 µm were obtained and the maximum values of ultimate tensile strength and elongation of the clad sheet reached 230 MPa and 18%, respectively. Electron backscatter diffraction analysis showed that the AZ31 layer had a typical rolling texture with its c-axis parallel to the normal direction. The fraction of low-angle grain boundaries in the 5052 layer was nearly four times more than that in the AZ31 layer because of different deformation extent and recrystallization driving forces. The textures of Al3Mg2 and Mg17Al12 were similar to that of 5052 because of the deformation coordination during the rolling and recrystallization process. The orientation relationship between Mg17Al12 and AZ31 seemed to be (110) Mg17Al12//(10-11) AZ31.

Image-Based Airborne Sensors: A Combined Approach for Spectral Signatures Classification through Deterministic Simulated Annealing

PubMed Central

Guijarro, María; Pajares, Gonzalo; Herrera, P. Javier

2009-01-01

The increasing technology of high-resolution image airborne sensors, including those on board Unmanned Aerial Vehicles, demands automatic solutions for processing, either on-line or off-line, the huge amountds of image data sensed during the flights. The classification of natural spectral signatures in images is one potential application. The actual tendency in classification is oriented towards the combination of simple classifiers. In this paper we propose a combined strategy based on the Deterministic Simulated Annealing (DSA) framework. The simple classifiers used are the well tested supervised parametric Bayesian estimator and the Fuzzy Clustering. The DSA is an optimization approach, which minimizes an energy function. The main contribution of DSA is its ability to avoid local minima during the optimization process thanks to the annealing scheme. It outperforms simple classifiers used for the combination and some combined strategies, including a scheme based on the fuzzy cognitive maps and an optimization approach based on the Hopfield neural network paradigm. PMID:22399989

Robust quantum optimizer with full connectivity

PubMed Central

Nigg, Simon E.; Lörch, Niels; Tiwari, Rakesh P.

2017-01-01

Quantum phenomena have the potential to speed up the solution of hard optimization problems. For example, quantum annealing, based on the quantum tunneling effect, has recently been shown to scale exponentially better with system size than classical simulated annealing. However, current realizations of quantum annealers with superconducting qubits face two major challenges. First, the connectivity between the qubits is limited, excluding many optimization problems from a direct implementation. Second, decoherence degrades the success probability of the optimization. We address both of these shortcomings and propose an architecture in which the qubits are robustly encoded in continuous variable degrees of freedom. By leveraging the phenomenon of flux quantization, all-to-all connectivity with sufficient tunability to implement many relevant optimization problems is obtained without overhead. Furthermore, we demonstrate the robustness of this architecture by simulating the optimal solution of a small instance of the nondeterministic polynomial-time hard (NP-hard) and fully connected number partitioning problem in the presence of dissipation. PMID:28435880

Computer simulations of melts of randomly branching polymers

NASA Astrophysics Data System (ADS)

Rosa, Angelo; Everaers, Ralf

2016-10-01

Randomly branching polymers with annealed connectivity are model systems for ring polymers and chromosomes. In this context, the branched structure represents transient folding induced by topological constraints. Here we present computer simulations of melts of annealed randomly branching polymers of 3 ≤ N ≤ 1800 segments in d = 2 and d = 3 dimensions. In all cases, we perform a detailed analysis of the observed tree connectivities and spatial conformations. Our results are in excellent agreement with an asymptotic scaling of the average tree size of R ˜ N1/d, suggesting that the trees behave as compact, territorial fractals. The observed swelling relative to the size of ideal trees, R ˜ N1/4, demonstrates that excluded volume interactions are only partially screened in melts of annealed trees. Overall, our results are in good qualitative agreement with the predictions of Flory theory. In particular, we find that the trees swell by the combination of modified branching and path stretching. However, the former effect is subdominant and difficult to detect in d = 3 dimensions.

Protein structure refinement using a quantum mechanics-based chemical shielding predictor† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc04344e Click here for additional data file.

PubMed Central

2017-01-01

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1–0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural change may be due to force field deficiencies. The overall accuracy of the empirical methods are slightly improved by annealing the CHARMM structure with ProCS15, which may suggest that the minor structural changes introduced by ProCS15-based annealing improves the accuracy of the protein structures. Having established that QM-based chemical shift prediction can deliver the same accuracy as empirical shift predictors we hope this can help increase the accuracy of related approaches such as QM/MM or linear scaling approaches or interpreting protein structural dynamics from QM-derived chemical shift. PMID:28451325

A compositional reservoir simulator on distributed memory parallel computers

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

Rame, M.; Delshad, M.

1995-12-31

This paper presents the application of distributed memory parallel computes to field scale reservoir simulations using a parallel version of UTCHEM, The University of Texas Chemical Flooding Simulator. The model is a general purpose highly vectorized chemical compositional simulator that can simulate a wide range of displacement processes at both field and laboratory scales. The original simulator was modified to run on both distributed memory parallel machines (Intel iPSC/960 and Delta, Connection Machine 5, Kendall Square 1 and 2, and CRAY T3D) and a cluster of workstations. A domain decomposition approach has been taken towards parallelization of the code. Amore » portion of the discrete reservoir model is assigned to each processor by a set-up routine that attempts a data layout as even as possible from the load-balance standpoint. Each of these subdomains is extended so that data can be shared between adjacent processors for stencil computation. The added routines that make parallel execution possible are written in a modular fashion that makes the porting to new parallel platforms straight forward. Results of the distributed memory computing performance of Parallel simulator are presented for field scale applications such as tracer flood and polymer flood. A comparison of the wall-clock times for same problems on a vector supercomputer is also presented.« less

Rapid assessment of crystal orientation in semi-crystalline polymer films using rotational zone annealing and impact of orientation on mechanical properties

DOE PAGES

Ye, Changhuai; Wang, Chao; Wang, Jing; ...

2017-08-17

Crystal orientation in semi-crystalline polymers tends to enhance their performance, such as increased yield strength and modulus, along the orientation direction. Zone annealing (ZA) orients the crystal lamellae through a sharp temperature gradient that effectively directs the crystal growth, but the sweep rate (V ZA) of this gradient significantly impacts the extent of crystal orientation. Here in this work, we demonstrate rotational zone annealing (RZA) as an efficient method to elucidate the influence of V ZA on the crystal morphology of thin films in a single experiment using isotactic poly(1-butene), PB-1, as a model semi-crystalline polymer. These RZA results aremore » confirmed using standard, serial linear ZA to tune the structure from an almost unidirectional oriented morphology to weakly oriented spherulites. The overall crystallinity is only modestly changed in comparison to isothermal crystallization (maximum of 55% from ZA vs. 48% for isothermal crystallization). However, the average grain size increases and the spherulites become anisotropic from ZA. Due to these structural changes, the Young's modulus of the oriented films, both parallel and perpendicular to the spherulite orientation direction, is significantly increased by ZA. The modulus does become anisotropic after ZA due to the directionality in the crystal structure, with more than a threefold increase in the modulus parallel to the orientation direction for the highest oriented film in comparison to the modulus from isothermal crystallization. Lastly, RZA enables rapid identification of conditions to maximize orientation of crystals in thin polymer films, which could find utility in determining conditions to improve crystallinity and performance in organic electronics.« less

Rapid assessment of crystal orientation in semi-crystalline polymer films using rotational zone annealing and impact of orientation on mechanical properties

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

Ye, Changhuai; Wang, Chao; Wang, Jing

Crystal orientation in semi-crystalline polymers tends to enhance their performance, such as increased yield strength and modulus, along the orientation direction. Zone annealing (ZA) orients the crystal lamellae through a sharp temperature gradient that effectively directs the crystal growth, but the sweep rate (V ZA) of this gradient significantly impacts the extent of crystal orientation. Here in this work, we demonstrate rotational zone annealing (RZA) as an efficient method to elucidate the influence of V ZA on the crystal morphology of thin films in a single experiment using isotactic poly(1-butene), PB-1, as a model semi-crystalline polymer. These RZA results aremore » confirmed using standard, serial linear ZA to tune the structure from an almost unidirectional oriented morphology to weakly oriented spherulites. The overall crystallinity is only modestly changed in comparison to isothermal crystallization (maximum of 55% from ZA vs. 48% for isothermal crystallization). However, the average grain size increases and the spherulites become anisotropic from ZA. Due to these structural changes, the Young's modulus of the oriented films, both parallel and perpendicular to the spherulite orientation direction, is significantly increased by ZA. The modulus does become anisotropic after ZA due to the directionality in the crystal structure, with more than a threefold increase in the modulus parallel to the orientation direction for the highest oriented film in comparison to the modulus from isothermal crystallization. Lastly, RZA enables rapid identification of conditions to maximize orientation of crystals in thin polymer films, which could find utility in determining conditions to improve crystallinity and performance in organic electronics.« less

Computational Thermodynamics Characterization of 7075, 7039, and 7020 Aluminum Alloys Using JMatPro

DTIC Science & Technology

2011-09-01

parameters of temperature and time may be selected to simulate effects on microstructure during annealing , solution treating, quenching, and tempering...nucleation may be taken into account by use of a wetting angle function. Activation energy may be taken into account for rapidly quenched alloys...the stable forms of precipitates that result from solutionizing, annealing or intermediate heat treatment, and phase formation during nonequilibrium

A modular tooling set-up for incremental sheet forming (ISF) with subsequent stress-relief annealing under partial constraints

NASA Astrophysics Data System (ADS)

Maqbool, Fawad; Bambach, Markus

2017-10-01

Incremental sheet forming (ISF) is a manufacturing process most suitable for small-batch production of sheet metal parts. In ISF, a CNC-controlled tool moves over the sheet metal, following a specified contour to form a part of the desired geometry. This study focuses on one of the dominant process limitations associated with the ISF, i.e., the limited geometrical accuracy. In this regard, a case study is performed which shows that increased geometrical accuracy of the formed part can be achieved by a using stress-relief annealing before unclamping. To keep the tooling costs low, a modular die design consisting of a stiff metal frame and inserts made from inexpensive plastics (Sika®) were devised. After forming, the plastics inserts are removed. The metal frame supports the part during stress-relief annealing. Finite Element (FE) simulations of the manufacturing process are performed. Due to the residual stresses induced during the forming, the geometry of the formed part, from FE simulation and the actual manufacturing process, shows severe distortion upon unclamping the part. Stress relief annealing of the formed part under partial constraints exerted by the tool frame shows that a part with high geometrical accuracy can be obtained.

Annealing effect on thermodynamic and physical properties of mesoporous silicon: A simulation and nitrogen sorption study

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

Kumar, Pushpendra, E-mail: pkumar-iitd@yahoo.com; Huber, Patrick, E-mail: patrick.huber@tuhh.de

Discovery of porous silicon formation in silicon substrate in 1956 while electro-polishing crystalline Si in hydrofluoric acid (HF), has triggered large scale investigations of porous silicon formation and their changes in physical and chemical properties with thermal and chemical treatment. A nitrogen sorption study is used to investigate the effect of thermal annealing on electrochemically etched mesoporous silicon (PS). The PS was thermally annealed from 200°C to 800°C for 1 hr in the presence of air. It was shown that the pore diameter and porosity of PS vary with annealing temperature. The experimentally obtained adsorption / desorption isotherms show hysteresis typicalmore » for capillary condensation in porous materials. A simulation study based on Saam and Cole model was performed and compared with experimentally observed sorption isotherms to study the physics behind of hysteresis formation. We discuss the shape of the hysteresis loops in the framework of the morphology of the layers. The different behavior of adsorption and desorption of nitrogen in PS with pore diameter was discussed in terms of concave menisci formation inside the pore space, which was shown to related with the induced pressure in varying the pore diameter from 7.2 nm to 3.4 nm.« less

Parallel STEPS: Large Scale Stochastic Spatial Reaction-Diffusion Simulation with High Performance Computers

PubMed Central

Chen, Weiliang; De Schutter, Erik

2017-01-01

Stochastic, spatial reaction-diffusion simulations have been widely used in systems biology and computational neuroscience. However, the increasing scale and complexity of models and morphologies have exceeded the capacity of any serial implementation. This led to the development of parallel solutions that benefit from the boost in performance of modern supercomputers. In this paper, we describe an MPI-based, parallel operator-splitting implementation for stochastic spatial reaction-diffusion simulations with irregular tetrahedral meshes. The performance of our implementation is first examined and analyzed with simulations of a simple model. We then demonstrate its application to real-world research by simulating the reaction-diffusion components of a published calcium burst model in both Purkinje neuron sub-branch and full dendrite morphologies. Simulation results indicate that our implementation is capable of achieving super-linear speedup for balanced loading simulations with reasonable molecule density and mesh quality. In the best scenario, a parallel simulation with 2,000 processes runs more than 3,600 times faster than its serial SSA counterpart, and achieves more than 20-fold speedup relative to parallel simulation with 100 processes. In a more realistic scenario with dynamic calcium influx and data recording, the parallel simulation with 1,000 processes and no load balancing is still 500 times faster than the conventional serial SSA simulation. PMID:28239346

Parallel STEPS: Large Scale Stochastic Spatial Reaction-Diffusion Simulation with High Performance Computers.

PubMed

Chen, Weiliang; De Schutter, Erik

2017-01-01

Stochastic, spatial reaction-diffusion simulations have been widely used in systems biology and computational neuroscience. However, the increasing scale and complexity of models and morphologies have exceeded the capacity of any serial implementation. This led to the development of parallel solutions that benefit from the boost in performance of modern supercomputers. In this paper, we describe an MPI-based, parallel operator-splitting implementation for stochastic spatial reaction-diffusion simulations with irregular tetrahedral meshes. The performance of our implementation is first examined and analyzed with simulations of a simple model. We then demonstrate its application to real-world research by simulating the reaction-diffusion components of a published calcium burst model in both Purkinje neuron sub-branch and full dendrite morphologies. Simulation results indicate that our implementation is capable of achieving super-linear speedup for balanced loading simulations with reasonable molecule density and mesh quality. In the best scenario, a parallel simulation with 2,000 processes runs more than 3,600 times faster than its serial SSA counterpart, and achieves more than 20-fold speedup relative to parallel simulation with 100 processes. In a more realistic scenario with dynamic calcium influx and data recording, the parallel simulation with 1,000 processes and no load balancing is still 500 times faster than the conventional serial SSA simulation.

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

Shim, Yunsic; Amar, Jacques G.

While temperature-accelerated dynamics (TAD) is a powerful method for carrying out non-equilibrium simulations of systems over extended time scales, the computational cost of serial TAD increases approximately as N{sup 3} where N is the number of atoms. In addition, although a parallel TAD method based on domain decomposition [Y. Shim et al., Phys. Rev. B 76, 205439 (2007)] has been shown to provide significantly improved scaling, the dynamics in such an approach is only approximate while the size of activated events is limited by the spatial decomposition size. Accordingly, it is of interest to develop methods to improve the scalingmore » of serial TAD. As a first step in understanding the factors which determine the scaling behavior, we first present results for the overall scaling of serial TAD and its components, which were obtained from simulations of Ag/Ag(100) growth and Ag/Ag(100) annealing, and compare with theoretical predictions. We then discuss two methods based on localization which may be used to address two of the primary “bottlenecks” to the scaling of serial TAD with system size. By implementing both of these methods, we find that for intermediate system-sizes, the scaling is improved by almost a factor of N{sup 1/2}. Some additional possible methods to improve the scaling of TAD are also discussed.« less

Geodetic measurements and models of rifting in Northern Iceland for 1993-1998 (Invited)

NASA Astrophysics Data System (ADS)

Ali, T.; Feigl, K.; Thurber, C. H.; Masterlark, T.; Carr, B.; Sigmundsson, F.

2010-12-01

Rifting occurs as episodes of active deformation in individual rift segments of the Northern Volcanic Zone (NVZ) in Iceland. Here we simulate deformation around the Krafla central volcano and rift system in NVZ in order to explain InSAR data acquired between 1993 and 1998. The General Inversion for Phase Technique (GIPhT) is used to model the InSAR phase data directly, without unwrapping [Feigl and Thurber, Geophys. J. Int., 2009]. Using a parallel simulated annealing algorithm, GIPhT minimizes the non-linear cost function that quantifies the misfit between observed and modeled values of the phase. We test the hypothesis that the observed deformation can be explained by a combination of at least three processes including: (i) secular plate spreading, (ii) post rifting relaxation following the Krafla rifting episode (1975-1984), and (iii) deflation of a shallow magma chamber beneath the central volcano. The calibration parameters include material properties of upper/lower crust and mantle as well as flux rates for the elements of the plumbing system. The best fitting Maxwell model favors a stronger lower crust (~1.0E+20 Pa.s) and a mantle viscosity of ~1.0E+18 Pa.s as well as a shallow deflating magma chamber. The deformation appears to be linear in time over the observed interval.

Improved scaling of temperature-accelerated dynamics using localization

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Amar, Jacques G.

2016-07-01

While temperature-accelerated dynamics (TAD) is a powerful method for carrying out non-equilibrium simulations of systems over extended time scales, the computational cost of serial TAD increases approximately as N3 where N is the number of atoms. In addition, although a parallel TAD method based on domain decomposition [Y. Shim et al., Phys. Rev. B 76, 205439 (2007)] has been shown to provide significantly improved scaling, the dynamics in such an approach is only approximate while the size of activated events is limited by the spatial decomposition size. Accordingly, it is of interest to develop methods to improve the scaling of serial TAD. As a first step in understanding the factors which determine the scaling behavior, we first present results for the overall scaling of serial TAD and its components, which were obtained from simulations of Ag/Ag(100) growth and Ag/Ag(100) annealing, and compare with theoretical predictions. We then discuss two methods based on localization which may be used to address two of the primary "bottlenecks" to the scaling of serial TAD with system size. By implementing both of these methods, we find that for intermediate system-sizes, the scaling is improved by almost a factor of N1/2. Some additional possible methods to improve the scaling of TAD are also discussed.

Reverse engineering a gene network using an asynchronous parallel evolution strategy

PubMed Central

2010-01-01

Background The use of reverse engineering methods to infer gene regulatory networks by fitting mathematical models to gene expression data is becoming increasingly popular and successful. However, increasing model complexity means that more powerful global optimisation techniques are required for model fitting. The parallel Lam Simulated Annealing (pLSA) algorithm has been used in such approaches, but recent research has shown that island Evolutionary Strategies can produce faster, more reliable results. However, no parallel island Evolutionary Strategy (piES) has yet been demonstrated to be effective for this task. Results Here, we present synchronous and asynchronous versions of the piES algorithm, and apply them to a real reverse engineering problem: inferring parameters in the gap gene network. We find that the asynchronous piES exhibits very little communication overhead, and shows significant speed-up for up to 50 nodes: the piES running on 50 nodes is nearly 10 times faster than the best serial algorithm. We compare the asynchronous piES to pLSA on the same test problem, measuring the time required to reach particular levels of residual error, and show that it shows much faster convergence than pLSA across all optimisation conditions tested. Conclusions Our results demonstrate that the piES is consistently faster and more reliable than the pLSA algorithm on this problem, and scales better with increasing numbers of nodes. In addition, the piES is especially well suited to further improvements and adaptations: Firstly, the algorithm's fast initial descent speed and high reliability make it a good candidate for being used as part of a global/local search hybrid algorithm. Secondly, it has the potential to be used as part of a hierarchical evolutionary algorithm, which takes advantage of modern multi-core computing architectures. PMID:20196855

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

Differential evolution-simulated annealing for multiple sequence alignment

NASA Astrophysics Data System (ADS)

Addawe, R. C.; Addawe, J. M.; Sueño, M. R. K.; Magadia, J. C.

2017-10-01

Multiple sequence alignments (MSA) are used in the analysis of molecular evolution and sequence structure relationships. In this paper, a hybrid algorithm, Differential Evolution - Simulated Annealing (DESA) is applied in optimizing multiple sequence alignments (MSAs) based on structural information, non-gaps percentage and totally conserved columns. DESA is a robust algorithm characterized by self-organization, mutation, crossover, and SA-like selection scheme of the strategy parameters. Here, the MSA problem is treated as a multi-objective optimization problem of the hybrid evolutionary algorithm, DESA. Thus, we name the algorithm as DESA-MSA. Simulated sequences and alignments were generated to evaluate the accuracy and efficiency of DESA-MSA using different indel sizes, sequence lengths, deletion rates and insertion rates. The proposed hybrid algorithm obtained acceptable solutions particularly for the MSA problem evaluated based on the three objectives.

Simulated annealing with restart strategy for the blood pickup routing problem

NASA Astrophysics Data System (ADS)

Yu, V. F.; Iswari, T.; Normasari, N. M. E.; Asih, A. M. S.; Ting, H.

2018-04-01

This study develops a simulated annealing heuristic with restart strategy (SA_RS) for solving the blood pickup routing problem (BPRP). BPRP minimizes the total length of the routes for blood bag collection between a blood bank and a set of donation sites, each associated with a time window constraint that must be observed. The proposed SA_RS is implemented in C++ and tested on benchmark instances of the vehicle routing problem with time windows to verify its performance. The algorithm is then tested on some newly generated BPRP instances and the results are compared with those obtained by CPLEX. Experimental results show that the proposed SA_RS heuristic effectively solves BPRP.

Airport Flight Departure Delay Model on Improved BN Structure Learning

NASA Astrophysics Data System (ADS)

Cao, Weidong; Fang, Xiangnong

An high score prior genetic simulated annealing Bayesian network structure learning algorithm (HSPGSA) by combining genetic algorithm(GA) with simulated annealing algorithm(SAA) is developed. The new algorithm provides not only with strong global search capability of GA, but also with strong local hill climb search capability of SAA. The structure with the highest score is prior selected. In the mean time, structures with lower score are also could be choice. It can avoid efficiently prematurity problem by higher score individual wrong direct growing population. Algorithm is applied to flight departure delays analysis in a large hub airport. Based on the flight data a BN model is created. Experiments show that parameters learning can reflect departure delay.

Distributed genetic algorithms for the floorplan design problem

NASA Technical Reports Server (NTRS)

Cohoon, James P.; Hegde, Shailesh U.; Martin, Worthy N.; Richards, Dana S.

1991-01-01

Designing a VLSI floorplan calls for arranging a given set of modules in the plane to minimize the weighted sum of area and wire-length measures. A method of solving the floorplan design problem using distributed genetic algorithms is presented. Distributed genetic algorithms, based on the paleontological theory of punctuated equilibria, offer a conceptual modification to the traditional genetic algorithms. Experimental results on several problem instances demonstrate the efficacy of this method and indicate the advantages of this method over other methods, such as simulated annealing. The method has performed better than the simulated annealing approach, both in terms of the average cost of the solutions found and the best-found solution, in almost all the problem instances tried.

Simulated annealing in networks for computing possible arrangements for red and green cones

NASA Technical Reports Server (NTRS)

Ahumada, Albert J., Jr.

1987-01-01

Attention is given to network models in which each of the cones of the retina is given a provisional color at random, and then the cones are allowed to determine the colors of their neighbors through an iterative process. A symmetric-structure spin-glass model has allowed arrays to be generated from completely random arrangements of red and green to arrays with approximately as much disorder as the parafoveal cones. Simulated annealing has also been added to the process in an attempt to generate color arrangements with greater regularity and hence more revealing moirepatterns than than the arrangements yielded by quenched spin-glass processes. Attention is given to the perceptual implications of these results.

Influence of water vapor on the formation of pinning centers in YBa2Cu3O y upon low-temperature annealing

NASA Astrophysics Data System (ADS)

Bobylev, I. B.; Gerasimov, E. G.; Zyuzeva, N. A.

2017-08-01

The influence of the double heat treatment ( T = 300 and 930°C) on the critical parameters of highly textured YBa2Cu3O6.96 and YBa2Cu3O6.8 ceramics has been investigated. It has been shown that, upon low-temperature annealing in humid air, planar stacking faults are formed in these ceramics. These defects are partly retained after reduction annealing (at T = 930°C) and are efficient pinning centers in magnetic fields applied parallel and perpendicular to the c axis. Due to the absorption of water, the oxygen content is increased in the ceramics, which is accompanied by an increase in the critical temperature of superconducting transition up to 94 K for YBa2Cu3O6.96 and up to 90 K for YBa2Cu3O6.8. Optimal conditions of the double annealing have been established, after which the critical-current density increased to j c ≥ 104 A/cm2 in an external magnetic field of up to 6 T. The low-temperature treatment in the neutral atmosphere saturated by water vapors deteriorates the current-carrying capacity of the highly textured ceramics, which is connected with the disappearance of texture due to the copper reduction and the precipitation of impurity phases.

Coherency strain engineered decomposition of unstable multilayer alloys for improved thermal stability

NASA Astrophysics Data System (ADS)

Forsén, R.; Ghafoor, N.; Odén, M.

2013-12-01

A concept to improve hardness and thermal stability of unstable multilayer alloys is presented based on control of the coherency strain such that the driving force for decomposition is favorably altered. Cathodic arc evaporated cubic TiCrAlN/Ti1-xCrxN multilayer coatings are used as demonstrators. Upon annealing, the coatings undergo spinodal decomposition into nanometer-sized coherent Ti- and Al-rich cubic domains which is affected by the coherency strain. In addition, the growth of the domains is restricted by the surrounding TiCrN layer compared to a non-layered TiCrAlN coating which together results in an improved thermal stability of the cubic structure. A significant hardness increase is seen during decomposition for the case with high coherency strain while a low coherency strain results in a hardness decrease for high annealing temperatures. The metal diffusion paths during the domain coarsening are affected by strain which in turn is controlled by the Cr-content (x) in the Ti1-xCrxN layers. For x = 0 the diffusion occurs both parallel and perpendicular to the growth direction but for x > =0.9 the diffusion occurs predominantly parallel to the growth direction. Altogether this study shows a structural tool to alter and fine-tune high temperature properties of multicomponent materials.

Radiation Resistance Studies of Amorphous Silicon Alloy Photovoltaic Materials

NASA Technical Reports Server (NTRS)

Woodyard, James R.

1994-01-01

The radiation resistance of commercial solar cells fabricated from hydrogenated amorphous silicon alloys was investigated. A number of different device structures were irradiated with 1.0 MeV protons. The cells were insensitive to proton fluences below 1E12 sq cm. The parameters of the irradiated cells were restored with annealing at 200 C. The annealing time was dependent on proton fluence. Annealing devices for one hour restores cell parameters for fluences below lE14 sq cm require longer annealing times. A parametric fitting model was used to characterize current mechanisms observed in dark I-V measurements. The current mechanisms were explored with irradiation fluence, and voltage and light soaking times. The thermal generation current density and quality factor increased with proton fluence. Device simulation shows the degradation in cell characteristics may be explained by the reduction of the electric field in the intrinsic layer.

Investigation of the stability and 1.0 MeV proton radiation resistance of commercially produced hydrogenated amorphous silicon alloy solar cells

NASA Technical Reports Server (NTRS)

Lord, Kenneth R., II; Walters, Michael R.; Woodyard, James R.

1994-01-01

The radiation resistance of commercial solar cells fabricated from hydrogenated amorphous silicon alloys is reported. A number of different device structures were irradiated with 1.0 MeV protons. The cells were annealing at 200 C. The annealing time was dependent on proton fluence. Annealing devices for one hour restores cell parameters or fluences below 1(exp 14) cm(exp -2); fluences above 1(exp 14) cm(exp -2) require longer annealing times. A parametric fitting model was used to characterize current mechanisms observed in dark I-V measurements. The current mechanisms were explored with irradiation fluence, and voltage and light soaking times. The thermal generation current density and quality factor increased with proton fluence. Device simulation shows the degradation in cell characteristics may be explained by the reduction of the electric field in the intrinsic layer.

Optimization of conditions for thermal smoothing GaAs surfaces

NASA Astrophysics Data System (ADS)

Akhundov, I. O.; Kazantsev, D. M.; Kozhuhov, A. S.; Alperovich, V. L.

2018-03-01

GaAs thermal smoothing by annealing in conditions which are close to equilibrium between the surface and vapors of As and Ga was earlier proved to be effective for the step-terraced surface formation on epi-ready substrates with a small root-mean-square roughness (Rq ≤ 0.15 nm). In the present study, this technique is further developed in order to reduce the annealing duration and to smooth GaAs samples with a larger initial roughness. To this end, we proposed a two-stage anneal with the first high-temperature stage aimed at smoothing "coarse" relief features and the second stage focused on "fine" smoothing at a lower temperature. The optimal temperatures and durations of two-stage annealing are found by Monte Carlo simulations and adjusted after experimentation. It is proved that the temperature and duration of the first high-temperature stage are restricted by the surface roughening, which occurs due to deviations from equilibrium conditions.

Diffusion and Stability of Hydrogen in Mg-Doped GaN: A Density Functional Study

NASA Astrophysics Data System (ADS)

Park, Ji-Sang; Chang, Kee Joo

2012-06-01

Using hybrid functional calculations, we study the diffusion and thermal stability of hydrogen in Mg-doped GaN. Compared with the generalized gradient approximation, we obtain a higher activation barrier for dissociating a Mg-H complex, which is attributed to the increase in the binding energy of Mg-H. Kinetic Monte Carlo simulations yield the annealing temperature of around 800 °C for activating Mg acceptors, close to the measured values. The results provide an insight to understanding the annealing effect such that the annealing temperature generally increases with the Mg-H concentration, and the retrapping of H is partly responsible for the low doping efficiencies at high Mg concentrations.

Atomistic insights into the nanosecond long amorphization and crystallization cycle of nanoscale G e2S b2T e5 : An ab initio molecular dynamics study

NASA Astrophysics Data System (ADS)

Branicio, Paulo S.; Bai, Kewu; Ramanarayan, H.; Wu, David T.; Sullivan, Michael B.; Srolovitz, David J.

2018-04-01

The complete process of amorphization and crystallization of the phase-change material G e2S b2T e5 is investigated using nanosecond ab initio molecular dynamics simulations. Varying the quench rate during the amorphization phase of the cycle results in the generation of a variety of structures from entirely crystallized (-0.45 K/ps) to entirely amorphized (-16 K/ps). The 1.5-ns annealing simulations indicate that the crystallization process depends strongly on both the annealing temperature and the initial amorphous structure. The presence of crystal precursors (square rings) in the amorphous matrix enhances nucleation/crystallization kinetics. The simulation data are used to construct a combined continuous-cooling-transformation (CCT) and temperature-time-transformation (TTT) diagram. The nose of the CCT-TTT diagram corresponds to the minimum time for the onset of homogenous crystallization and is located at 600 K and 70 ps. That corresponds to a critical cooling rate for amorphization of -4.5 K/ps. The results, in excellent agreement with experimental observations, suggest that a strategy that utilizes multiple quench rates and annealing temperatures may be used to effectively optimize the reversible switching speed and enable fast and energy-efficient phase-change memories.

Designing a practical system for spectral imaging of skylight.

PubMed

López-Alvarez, Miguel A; Hernández-Andrés, Javier; Romero, Javier; Lee, Raymond L

2005-09-20

In earlier work [J. Opt. Soc. Am. A 21, 13-23 (2004)], we showed that a combination of linear models and optimum Gaussian sensors obtained by an exhaustive search can recover daylight spectra reliably from broadband sensor data. Thus our algorithm and sensors could be used to design an accurate, relatively inexpensive system for spectral imaging of daylight. Here we improve our simulation of the multispectral system by (1) considering the different kinds of noise inherent in electronic devices such as change-coupled devices (CCDs) or complementary metal-oxide semiconductors (CMOS) and (2) extending our research to a different kind of natural illumination, skylight. Because exhaustive searches are expensive computationally, here we switch to a simulated annealing algorithm to define the optimum sensors for recovering skylight spectra. The annealing algorithm requires us to minimize a single cost function, and so we develop one that calculates both the spectral and colorimetric similarity of any pair of skylight spectra. We show that the simulated annealing algorithm yields results similar to the exhaustive search but with much less computational effort. Our technique lets us study the properties of optimum sensors in the presence of noise, one side effect of which is that adding more sensors may not improve the spectral recovery.

Simulated Annealing-based Optimal Proportional-Integral-Derivative (PID) Controller Design: A Case Study on Nonlinear Quadcopter Dynamics

NASA Astrophysics Data System (ADS)

Nemirsky, Kristofer Kevin

In this thesis, the history and evolution of rotor aircraft with simulated annealing-based PID application were reviewed and quadcopter dynamics are presented. The dynamics of a quadcopter were then modeled, analyzed, and linearized. A cascaded loop architecture with PID controllers was used to stabilize the plant dynamics, which was improved upon through the application of simulated annealing (SA). A Simulink model was developed to test the controllers and verify the functionality of the proposed control system design. In addition, the data that the Simulink model provided were compared with flight data to present the validity of derived dynamics as a proper mathematical model representing the true dynamics of the quadcopter system. Then, the SA-based global optimization procedure was applied to obtain optimized PID parameters. It was observed that the tuned gains through the SA algorithm produced a better performing PID controller than the original manually tuned one. Next, we investigated the uncertain dynamics of the quadcopter setup. After adding uncertainty to the gyroscopic effects associated with pitch-and-roll rate dynamics, the controllers were shown to be robust against the added uncertainty. A discussion follows to summarize SA-based algorithm PID controller design and performance outcomes. Lastly, future work on SA application on multi-input-multi-output (MIMO) systems is briefly discussed.

Prediction of Flood Warning in Taiwan Using Nonlinear SVM with Simulated Annealing Algorithm

NASA Astrophysics Data System (ADS)

Lee, C.

2013-12-01

The issue of the floods is important in Taiwan. It is because the narrow and high topography of the island make lots of rivers steep in Taiwan. The tropical depression likes typhoon always causes rivers to flood. Prediction of river flow under the extreme rainfall circumstances is important for government to announce the warning of flood. Every time typhoon passed through Taiwan, there were always floods along some rivers. The warning is classified to three levels according to the warning water levels in Taiwan. The propose of this study is to predict the level of floods warning from the information of precipitation, rainfall duration and slope of riverbed. To classify the level of floods warning by the above-mentioned information and modeling the problems, a machine learning model, nonlinear Support vector machine (SVM), is formulated to classify the level of floods warning. In addition, simulated annealing (SA), a probabilistic heuristic algorithm, is used to determine the optimal parameter of the SVM model. A case study of flooding-trend rivers of different gradients in Taiwan is conducted. The contribution of this SVM model with simulated annealing is capable of making efficient announcement for flood warning and keeping the danger of flood from residents along the rivers.

Towards global optimization with adaptive simulated annealing

NASA Astrophysics Data System (ADS)

Forbes, Gregory W.; Jones, Andrew E.

1991-01-01

The structure of the simulated annealing algorithm is presented and its rationale is discussed. A unifying heuristic is then introduced which serves as a guide in the design of all of the sub-components of the algorithm. Simply put this heuristic principle states that at every cycle in the algorithm the occupation density should be kept as close as possible to the equilibrium distribution. This heuristic has been used as a guide to develop novel step generation and temperature control methods intended to improve the efficiency of the simulated annealing algorithm. The resulting algorithm has been used in attempts to locate good solutions for one of the lens design problems associated with this conference viz. the " monochromatic quartet" and a sample of the results is presented. 1 Global optimization in the context oflens design Whatever the context optimization algorithms relate to problems that take the following form: Given some configuration space with coordinates r (x1 . . x) and a merit function written asffr) find the point r whereftr) takes it lowest value. That is find the global minimum. In many cases there is also a set of auxiliary constraints that must be met so the problem statement becomes: Find the global minimum of the merit function within the region defined by E. (r) 0 j 1 2 . . . p and 0 j 1 2 . . . q.

Toll-Like Receptor-9-Mediated Invasion in Breast Cancer

DTIC Science & Technology

2011-07-01

Molecular Dynamics Simulations. Theoretical structural models were obtained from molecular dynamics simulations using explicit solvation by...with AMBER by MARDIGRAS. The solution structure was then derived by coupling the resulting NMR distance restraints with a molecular dynamic ...Overlay of NMR restrained structure (red) with theoretical molecular dynamic simulated annealing structure (blue). Energetic stability of the 9-mer

Parallel Signal Processing and System Simulation using aCe

NASA Technical Reports Server (NTRS)

Dorband, John E.; Aburdene, Maurice F.

2003-01-01

Recently, networked and cluster computation have become very popular for both signal processing and system simulation. A new language is ideally suited for parallel signal processing applications and system simulation since it allows the programmer to explicitly express the computations that can be performed concurrently. In addition, the new C based parallel language (ace C) for architecture-adaptive programming allows programmers to implement algorithms and system simulation applications on parallel architectures by providing them with the assurance that future parallel architectures will be able to run their applications with a minimum of modification. In this paper, we will focus on some fundamental features of ace C and present a signal processing application (FFT).

Programmed folding of DNA origami structures through single-molecule force control.

PubMed

Bae, Wooli; Kim, Kipom; Min, Duyoung; Ryu, Je-Kyung; Hyeon, Changbong; Yoon, Tae-Young

2014-12-03

Despite the recent development in the design of DNA origami, its folding yet relies on thermal or chemical annealing methods. We here demonstrate mechanical folding of the DNA origami structure via a pathway that has not been accessible to thermal annealing. Using magnetic tweezers, we stretch a single scaffold DNA with mechanical tension to remove its secondary structures, followed by base pairing of the stretched DNA with staple strands. When the force is subsequently quenched, folding of the DNA nanostructure is completed through displacement between the bound staple strands. Each process in the mechanical folding is well defined and free from kinetic traps, enabling us to complete folding within 10 min. We also demonstrate parallel folding of DNA nanostructures through multiplexed manipulation of the scaffold DNAs. Our results suggest a path towards programmability of the folding pathway of DNA nanostructures.

Quantum Optimization of Fully Connected Spin Glasses

NASA Astrophysics Data System (ADS)

Venturelli, Davide; Mandrà, Salvatore; Knysh, Sergey; O'Gorman, Bryan; Biswas, Rupak; Smelyanskiy, Vadim

2015-07-01

Many NP-hard problems can be seen as the task of finding a ground state of a disordered highly connected Ising spin glass. If solutions are sought by means of quantum annealing, it is often necessary to represent those graphs in the annealer's hardware by means of the graph-minor embedding technique, generating a final Hamiltonian consisting of coupled chains of ferromagnetically bound spins, whose binding energy is a free parameter. In order to investigate the effect of embedding on problems of interest, the fully connected Sherrington-Kirkpatrick model with random ±1 couplings is programmed on the D-Wave TwoTM annealer using up to 270 qubits interacting on a Chimera-type graph. We present the best embedding prescriptions for encoding the Sherrington-Kirkpatrick problem in the Chimera graph. The results indicate that the optimal choice of embedding parameters could be associated with the emergence of the spin-glass phase of the embedded problem, whose presence was previously uncertain. This optimal parameter setting allows the performance of the quantum annealer to compete with (and potentially outperform, in the absence of analog control errors) optimized simulated annealing algorithms.

On the suitability of the connection machine for direct particle simulation

NASA Technical Reports Server (NTRS)

Dagum, Leonard

1990-01-01

The algorithmic structure was examined of the vectorizable Stanford particle simulation (SPS) method and the structure is reformulated in data parallel form. Some of the SPS algorithms can be directly translated to data parallel, but several of the vectorizable algorithms have no direct data parallel equivalent. This requires the development of new, strictly data parallel algorithms. In particular, a new sorting algorithm is developed to identify collision candidates in the simulation and a master/slave algorithm is developed to minimize communication cost in large table look up. Validation of the method is undertaken through test calculations for thermal relaxation of a gas, shock wave profiles, and shock reflection from a stationary wall. A qualitative measure is provided of the performance of the Connection Machine for direct particle simulation. The massively parallel architecture of the Connection Machine is found quite suitable for this type of calculation. However, there are difficulties in taking full advantage of this architecture because of lack of a broad based tradition of data parallel programming. An important outcome of this work has been new data parallel algorithms specifically of use for direct particle simulation but which also expand the data parallel diction.

Minimizing distortion and internal forces in truss structures by simulated annealing

NASA Technical Reports Server (NTRS)

Kincaid, Rex K.

1989-01-01

Inaccuracies in the length of members and the diameters of joints of large truss reflector backup structures may produce unacceptable levels of surface distortion and member forces. However, if the member lengths and joint diameters can be measured accurately it is possible to configure the members and joints so that root-mean-square (rms) surface error and/or rms member forces is minimized. Following Greene and Haftka (1989) it is assumed that the force vector f is linearly proportional to the member length errors e(sub M) of dimension NMEMB (the number of members) and joint errors e(sub J) of dimension NJOINT (the number of joints), and that the best-fit displacement vector d is a linear function of f. Let NNODES denote the number of positions on the surface of the truss where error influences are measured. The solution of the problem is discussed. To classify, this problem was compared to a similar combinatorial optimization problem. In particular, when only the member length errors are considered, minimizing d(sup 2)(sub rms) is equivalent to the quadratic assignment problem. The quadratic assignment problem is a well known NP-complete problem in operations research literature. Hence minimizing d(sup 2)(sub rms) is is also an NP-complete problem. The focus of the research is the development of a simulated annealing algorithm to reduce d(sup 2)(sub rms). The plausibility of this technique is its recent success on a variety of NP-complete combinatorial optimization problems including the quadratic assignment problem. A physical analogy for simulated annealing is the way liquids freeze and crystallize. All computational experiments were done on a MicroVAX. The two interchange heuristic is very fast but produces widely varying results. The two and three interchange heuristic provides less variability in the final objective function values but runs much more slowly. Simulated annealing produced the best objective function values for every starting configuration and was faster than the two and three interchange heuristic.

Large-scale three-dimensional phase-field simulations for phase coarsening at ultrahigh volume fraction on high-performance architectures

NASA Astrophysics Data System (ADS)

Yan, Hui; Wang, K. G.; Jones, Jim E.

2016-06-01

A parallel algorithm for large-scale three-dimensional phase-field simulations of phase coarsening is developed and implemented on high-performance architectures. From the large-scale simulations, a new kinetics in phase coarsening in the region of ultrahigh volume fraction is found. The parallel implementation is capable of harnessing the greater computer power available from high-performance architectures. The parallelized code enables increase in three-dimensional simulation system size up to a 5123 grid cube. Through the parallelized code, practical runtime can be achieved for three-dimensional large-scale simulations, and the statistical significance of the results from these high resolution parallel simulations are greatly improved over those obtainable from serial simulations. A detailed performance analysis on speed-up and scalability is presented, showing good scalability which improves with increasing problem size. In addition, a model for prediction of runtime is developed, which shows a good agreement with actual run time from numerical tests.

Diffusion of hydrogen in olivine: Implications for water in the mantle

NASA Astrophysics Data System (ADS)

Mackwell, Stephen J.; Kohlstedt, David L.

1990-04-01

To investigate the kinetics of diffusion of hydrogen in olivine, single crystals from San Carlos in Arizona have been annealed at temperatures between 800° and 1000°C under hydrothermal conditions at a confining pressure of 300 MPa. The hydrogen diffusivities were determined for the [100], [010], and [001] directions from concentration profiles for hydroxyl in the samples. These profiles were obtained from infrared spectra taken at 100-μm intervals across a thin slice which was cut from the central portion of each annealed crystal. The rate of diffusion is anisotropic, with fastest transport along the [100] axis and slowest along the [010] axis. The fit of the data to an Arrhenius law for diffusion parallel to [100] yields an activation enthalpy of 130±30 kJ/mol with a preexponential term of (6±3)×10-5 m2 s-1. For diffusion parallel to [001], as there are insufficient data to calculate the activation enthalpy for diffusion, we used the same value as that for diffusion parallel to [100] and determined a preexponential term of (5±4)×10-6 m2 s-1. The diffusion rate parallel to [010] is about 1 order of magnitude slower than along [001]. The measured diffusivities are large enough that the hydrogen content of olivine grains which are millimeters in diameter will adjust to changing environmental conditions in time scales of hours at temperatures as low as 800°C. As xenoliths ascending from the mantle remain at high temperatures (i.e., >1000°C) but experience a rapid decrease in pressure, and hence hydrogen fugacity, olivine grains may dehydrate during ascent. By comparison, slow rates of carbon diffusion (Tingle et al., 1988) suggest that carbon will not be lost from olivine during ascent. Thus, low hydrogen contents within olivine and within fluid inclusions in olivine cannot be taken as support for low water contents in the mantle.

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.

SPEEDES - A multiple-synchronization environment for parallel discrete-event simulation

NASA Technical Reports Server (NTRS)

Steinman, Jeff S.

1992-01-01

Synchronous Parallel Environment for Emulation and Discrete-Event Simulation (SPEEDES) is a unified parallel simulation environment. It supports multiple-synchronization protocols without requiring users to recompile their code. When a SPEEDES simulation runs on one node, all the extra parallel overhead is removed automatically at run time. When the same executable runs in parallel, the user preselects the synchronization algorithm from a list of options. SPEEDES currently runs on UNIX networks and on the California Institute of Technology/Jet Propulsion Laboratory Mark III Hypercube. SPEEDES also supports interactive simulations. Featured in the SPEEDES environment is a new parallel synchronization approach called Breathing Time Buckets. This algorithm uses some of the conservative techniques found in Time Bucket synchronization, along with the optimism that characterizes the Time Warp approach. A mathematical model derived from first principles predicts the performance of Breathing Time Buckets. Along with the Breathing Time Buckets algorithm, this paper discusses the rules for processing events in SPEEDES, describes the implementation of various other synchronization protocols supported by SPEEDES, describes some new ones for the future, discusses interactive simulations, and then gives some performance results.

Adaptive MANET multipath routing algorithm based on the simulated annealing approach.

PubMed

Kim, Sungwook

2014-01-01

Mobile ad hoc network represents a system of wireless mobile nodes that can freely and dynamically self-organize network topologies without any preexisting communication infrastructure. Due to characteristics like temporary topology and absence of centralized authority, routing is one of the major issues in ad hoc networks. In this paper, a new multipath routing scheme is proposed by employing simulated annealing approach. The proposed metaheuristic approach can achieve greater and reciprocal advantages in a hostile dynamic real world network situation. Therefore, the proposed routing scheme is a powerful method for finding an effective solution into the conflict mobile ad hoc network routing problem. Simulation results indicate that the proposed paradigm adapts best to the variation of dynamic network situations. The average remaining energy, network throughput, packet loss probability, and traffic load distribution are improved by about 10%, 10%, 5%, and 10%, respectively, more than the existing schemes.

Tree branch-shaped cupric oxide for highly effective photoelectrochemical water reduction

NASA Astrophysics Data System (ADS)

Jang, Youn Jeong; Jang, Ji-Wook; Choi, Sun Hee; Kim, Jae Young; Kim, Ju Hun; Youn, Duck Hyun; Kim, Won Yong; Han, Suenghoon; Sung Lee, Jae

2015-04-01

Highly efficient tree branch-shaped CuO photocathodes are fabricated using the hybrid microwave annealing process with a silicon susceptor within 10 minutes. The unique hierarchical, one-dimensional structure provides more facile charge transport, larger surface areas, and increased crystallinity and crystal ordering with less defects compared to irregular-shaped CuO prepared by conventional thermal annealing. As a result, the photocathode fabricated with the tree branch-shaped CuO produces an unprecedently high photocurrent density of -4.4 mA cm-2 at 0 VRHE under AM 1.5 G simulated sunlight compared to -1.44 mA cm-2 observed for a photocathode fabricated by thermal annealing. It is also confirmed that stoichiometric hydrogen and oxygen are produced from photoelectrochemical water splitting on the tree branch-shaped CuO photocathode and a platinum anode.Highly efficient tree branch-shaped CuO photocathodes are fabricated using the hybrid microwave annealing process with a silicon susceptor within 10 minutes. The unique hierarchical, one-dimensional structure provides more facile charge transport, larger surface areas, and increased crystallinity and crystal ordering with less defects compared to irregular-shaped CuO prepared by conventional thermal annealing. As a result, the photocathode fabricated with the tree branch-shaped CuO produces an unprecedently high photocurrent density of -4.4 mA cm-2 at 0 VRHE under AM 1.5 G simulated sunlight compared to -1.44 mA cm-2 observed for a photocathode fabricated by thermal annealing. It is also confirmed that stoichiometric hydrogen and oxygen are produced from photoelectrochemical water splitting on the tree branch-shaped CuO photocathode and a platinum anode. Electronic supplementary information (ESI) available: The detailed schematic diagram for the HMA process, XRD results, the temperature profile during HMA, derivative XANES results, TEM images, J-V curves, lists of previously reported copper oxide photocathode, and parameters extracted from EIS. See DOI: 10.1039/c5nr00208g

Influence of equilibrium shear flow in the parallel magnetic direction on edge localized mode crash

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

Luo, Y.; Xiong, Y. Y.; Chen, S. Y., E-mail: sychen531@163.com

2016-04-15

The influence of the parallel shear flow on the evolution of peeling-ballooning (P-B) modes is studied with the BOUT++ four-field code in this paper. The parallel shear flow has different effects in linear simulation and nonlinear simulation. In the linear simulations, the growth rate of edge localized mode (ELM) can be increased by Kelvin-Helmholtz term, which can be caused by the parallel shear flow. In the nonlinear simulations, the results accord with the linear simulations in the linear phase. However, the ELM size is reduced by the parallel shear flow in the beginning of the turbulence phase, which is recognizedmore » as the P-B filaments' structure. Then during the turbulence phase, the ELM size is decreased by the shear flow.« less

Random number generators for large-scale parallel Monte Carlo simulations on FPGA

NASA Astrophysics Data System (ADS)

Lin, Y.; Wang, F.; Liu, B.

2018-05-01

Through parallelization, field programmable gate array (FPGA) can achieve unprecedented speeds in large-scale parallel Monte Carlo (LPMC) simulations. FPGA presents both new constraints and new opportunities for the implementations of random number generators (RNGs), which are key elements of any Monte Carlo (MC) simulation system. Using empirical and application based tests, this study evaluates all of the four RNGs used in previous FPGA based MC studies and newly proposed FPGA implementations for two well-known high-quality RNGs that are suitable for LPMC studies on FPGA. One of the newly proposed FPGA implementations: a parallel version of additive lagged Fibonacci generator (Parallel ALFG) is found to be the best among the evaluated RNGs in fulfilling the needs of LPMC simulations on FPGA.

A sweep algorithm for massively parallel simulation of circuit-switched networks

NASA Technical Reports Server (NTRS)

Gaujal, Bruno; Greenberg, Albert G.; Nicol, David M.

1992-01-01

A new massively parallel algorithm is presented for simulating large asymmetric circuit-switched networks, controlled by a randomized-routing policy that includes trunk-reservation. A single instruction multiple data (SIMD) implementation is described, and corresponding experiments on a 16384 processor MasPar parallel computer are reported. A multiple instruction multiple data (MIMD) implementation is also described, and corresponding experiments on an Intel IPSC/860 parallel computer, using 16 processors, are reported. By exploiting parallelism, our algorithm increases the possible execution rate of such complex simulations by as much as an order of magnitude.

Study of the Induced Anisotropy in Field Annealed Hitperm Alloys by Mössbauer Spectroscopy and Kerr Microscopy

NASA Astrophysics Data System (ADS)

Blázquez, J. S.; Marcin, J.; Andrejka, F.; Franco, V.; Conde, A.; Skorvanek, I.

2016-08-01

Samples of Fe39Co39Nb6B15Cu1 alloy were nanocrystallized under zero field annealing (ZF) and transverse field annealing (TF) conditions. A reduction in coercivity for TF samples with respect to ZF sample (16 and 45 A/m, respectively) is observed. Kerr microscopy images show a well-defined parallel domain structure, transversally oriented to the ribbon axis for the TF sample unlike for the ZF sample, for which a complex pattern is observed with large and small domains at the surface of the ribbon. Although Mössbauer spectra are clearly different for the two studied samples, Mössbauer studies confirm that there is no significant difference between the hyperfine field distributions of TF and ZF samples but only the relative intensity of the 2nd and 3rd lines A 23 (related to the angle between the gamma radiation and the magnetic moments, α). However, for TF annealed samples α = 90 deg ( A 23 = 4), indicating that the magnetic moments lay on the plane of the ribbon in agreement with the well-defined domain structure observed by Kerr microscopy, ZF annealed samples show A 23 = 1.8. This value is close to that of a random orientation ( A 23 = 2) but smaller, indicating a slight preference for out of plane orientations. Moreover, it is clearly smaller than that of the as-cast amorphous samples A 23 = 2.8, with a preference to in-plane orientations. The application of the law of approach to saturation yields a larger effect of the inhomogeneities in ZF sample with respect to TF one.

Hybrid algorithms for fuzzy reverse supply chain network design.

PubMed

Che, Z H; Chiang, Tzu-An; Kuo, Y C; Cui, Zhihua

2014-01-01

In consideration of capacity constraints, fuzzy defect ratio, and fuzzy transport loss ratio, this paper attempted to establish an optimized decision model for production planning and distribution of a multiphase, multiproduct reverse supply chain, which addresses defects returned to original manufacturers, and in addition, develops hybrid algorithms such as Particle Swarm Optimization-Genetic Algorithm (PSO-GA), Genetic Algorithm-Simulated Annealing (GA-SA), and Particle Swarm Optimization-Simulated Annealing (PSO-SA) for solving the optimized model. During a case study of a multi-phase, multi-product reverse supply chain network, this paper explained the suitability of the optimized decision model and the applicability of the algorithms. Finally, the hybrid algorithms showed excellent solving capability when compared with original GA and PSO methods.

Hybrid Algorithms for Fuzzy Reverse Supply Chain Network Design

PubMed Central

Che, Z. H.; Chiang, Tzu-An; Kuo, Y. C.

2014-01-01

In consideration of capacity constraints, fuzzy defect ratio, and fuzzy transport loss ratio, this paper attempted to establish an optimized decision model for production planning and distribution of a multiphase, multiproduct reverse supply chain, which addresses defects returned to original manufacturers, and in addition, develops hybrid algorithms such as Particle Swarm Optimization-Genetic Algorithm (PSO-GA), Genetic Algorithm-Simulated Annealing (GA-SA), and Particle Swarm Optimization-Simulated Annealing (PSO-SA) for solving the optimized model. During a case study of a multi-phase, multi-product reverse supply chain network, this paper explained the suitability of the optimized decision model and the applicability of the algorithms. Finally, the hybrid algorithms showed excellent solving capability when compared with original GA and PSO methods. PMID:24892057

High-dose-rate prostate brachytherapy inverse planning on dose-volume criteria by simulated annealing.

PubMed

Deist, T M; Gorissen, B L

2016-02-07

High-dose-rate brachytherapy is a tumor treatment method where a highly radioactive source is brought in close proximity to the tumor. In this paper we develop a simulated annealing algorithm to optimize the dwell times at preselected dwell positions to maximize tumor coverage under dose-volume constraints on the organs at risk. Compared to existing algorithms, our algorithm has advantages in terms of speed and objective value and does not require an expensive general purpose solver. Its success mainly depends on exploiting the efficiency of matrix multiplication and a careful selection of the neighboring states. In this paper we outline its details and make an in-depth comparison with existing methods using real patient data.

OBJECT KINETIC MONTE CARLO SIMULATIONS OF MICROSTRUCTURE EVOLUTION

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

Nandipati, Giridhar; Setyawan, Wahyu; Heinisch, Howard L.

2013-09-30

The objective is to report the development of the flexible object kinetic Monte Carlo (OKMC) simulation code KSOME (kinetic simulation of microstructure evolution) which can be used to simulate microstructure evolution of complex systems under irradiation. In this report we briefly describe the capabilities of KSOME and present preliminary results for short term annealing of single cascades in tungsten at various primary-knock-on atom (PKA) energies and temperatures.

Parallelization of sequential Gaussian, indicator and direct simulation algorithms

NASA Astrophysics Data System (ADS)

Nunes, Ruben; Almeida, José A.

2010-08-01

Improving the performance and robustness of algorithms on new high-performance parallel computing architectures is a key issue in efficiently performing 2D and 3D studies with large amount of data. In geostatistics, sequential simulation algorithms are good candidates for parallelization. When compared with other computational applications in geosciences (such as fluid flow simulators), sequential simulation software is not extremely computationally intensive, but parallelization can make it more efficient and creates alternatives for its integration in inverse modelling approaches. This paper describes the implementation and benchmarking of a parallel version of the three classic sequential simulation algorithms: direct sequential simulation (DSS), sequential indicator simulation (SIS) and sequential Gaussian simulation (SGS). For this purpose, the source used was GSLIB, but the entire code was extensively modified to take into account the parallelization approach and was also rewritten in the C programming language. The paper also explains in detail the parallelization strategy and the main modifications. Regarding the integration of secondary information, the DSS algorithm is able to perform simple kriging with local means, kriging with an external drift and collocated cokriging with both local and global correlations. SIS includes a local correction of probabilities. Finally, a brief comparison is presented of simulation results using one, two and four processors. All performance tests were carried out on 2D soil data samples. The source code is completely open source and easy to read. It should be noted that the code is only fully compatible with Microsoft Visual C and should be adapted for other systems/compilers.

Inherent smoothness of intensity patterns for intensity modulated radiation therapy generated by simultaneous projection algorithms

NASA Astrophysics Data System (ADS)

Xiao, Ying; Michalski, Darek; Censor, Yair; Galvin, James M.

2004-07-01

The efficient delivery of intensity modulated radiation therapy (IMRT) depends on finding optimized beam intensity patterns that produce dose distributions, which meet given constraints for the tumour as well as any critical organs to be spared. Many optimization algorithms that are used for beamlet-based inverse planning are susceptible to large variations of neighbouring intensities. Accurately delivering an intensity pattern with a large number of extrema can prove impossible given the mechanical limitations of standard multileaf collimator (MLC) delivery systems. In this study, we apply Cimmino's simultaneous projection algorithm to the beamlet-based inverse planning problem, modelled mathematically as a system of linear inequalities. We show that using this method allows us to arrive at a smoother intensity pattern. Including nonlinear terms in the simultaneous projection algorithm to deal with dose-volume histogram (DVH) constraints does not compromise this property from our experimental observation. The smoothness properties are compared with those from other optimization algorithms which include simulated annealing and the gradient descent method. The simultaneous property of these algorithms is ideally suited to parallel computing technologies.

Relation of Parallel Discrete Event Simulation algorithms with physical models

NASA Astrophysics Data System (ADS)

Shchur, L. N.; Shchur, L. V.

2015-09-01

We extend concept of local simulation times in parallel discrete event simulation (PDES) in order to take into account architecture of the current hardware and software in high-performance computing. We shortly review previous research on the mapping of PDES on physical problems, and emphasise how physical results may help to predict parallel algorithms behaviour.

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

Thermodynamics of a phase transition of silicon nanoparticles at the annealing and carbonization of porous silicon

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

Nagornov, Yu. S., E-mail: Nagornov.Yuri@gmail.com

2015-12-15

The formation of SiC nanocrystals of the cubic modification in the process of high-temperature carbonization of porous silicon has been analyzed. A thermodynamic model has been proposed to describe the experimental data obtained by atomic-force microscopy, Raman scattering, spectral analysis, Auger spectroscopy, and X-ray diffraction spectroscopy. It has been shown that the surface energy of silicon nanoparticles and quantum filaments is released in the process of annealing and carbonization. The Monte Carlo simulation has shown that the released energy makes it possible to overcome the nucleation barrier and to form SiC nanocrystals. The processes of laser annealing and electron irradiationmore » of carbonized porous silicon have been analyzed.« less

Effect of hydrogen adsorption on the formation and annealing of Stone-Wales defects in graphene

NASA Astrophysics Data System (ADS)

Podlivaev, A. I.; Openov, L. A.

2015-12-01

The heights of energy barriers preventing the formation and annealing of Stone-Wales defects in graphene with a hydrogen atom adsorbed on the defect or in its immediate vicinity have been calculated using the atomistic computer simulation. It has been shown that, in the presence of hydrogen, both barriers are significantly lower than those in the absence of hydrogen. Based on the analysis of the potential energy surface, the frequency factors have been calculated for two different paths of the Stone-Wales transformation, and the temperature dependences of the corresponding annealing times of the defects have been found. The results obtained have been compared with the first-principles calculations and molecular dynamics data.

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

Data parallel sorting for particle simulation

NASA Technical Reports Server (NTRS)

Dagum, Leonardo

1992-01-01

Sorting on a parallel architecture is a communications intensive event which can incur a high penalty in applications where it is required. In the case of particle simulation, only integer sorting is necessary, and sequential implementations easily attain the minimum performance bound of O (N) for N particles. Parallel implementations, however, have to cope with the parallel sorting problem which, in addition to incurring a heavy communications cost, can make the minimun performance bound difficult to attain. This paper demonstrates how the sorting problem in a particle simulation can be reduced to a merging problem, and describes an efficient data parallel algorithm to solve this merging problem in a particle simulation. The new algorithm is shown to be optimal under conditions usual for particle simulation, and its fieldwise implementation on the Connection Machine is analyzed in detail. The new algorithm is about four times faster than a fieldwise implementation of radix sort on the Connection Machine.

Minimizing the Discrepancy between Simulated and Historical Failures in Turbine Engines: A Simulation-Based Optimization Method (Postprint)

DTIC Science & Technology

2015-01-01

Procedure. The simulated annealing (SA) algorithm is a well-known local search metaheuristic used to address discrete, continuous, and multiobjective...design of experiments (DOE) to tune the parameters of the optimiza- tion algorithm . Section 5 shows the results of the case study. Finally, concluding... metaheuristic . The proposed method is broken down into two phases. Phase I consists of a Monte Carlo simulation to obtain the simulated percentage of failure

Heavy Ion Induced Degradation in SiC Schottky Diodes: Bias and Energy Deposition Dependence

NASA Technical Reports Server (NTRS)

Javanainen, Arto; Galloway, Kenneth F.; Nicklaw, Christopher; Bosser, Alexandre L.; Ferlet-Cavrois, Veronique; Lauenstein, Jean-Marie; Pintacuda, Francesco; Reed, Robert A.; Schrimpf, Ronald D.; Weller, Robert A.;

A new deadlock resolution protocol and message matching algorithm for the extreme-scale simulator

DOE PAGES

Engelmann, Christian; Naughton, III, Thomas J.

2016-03-22

Investigating the performance of parallel applications at scale on future high-performance computing (HPC) architectures and the performance impact of different HPC architecture choices is an important component of HPC hardware/software co-design. The Extreme-scale Simulator (xSim) is a simulation toolkit for investigating the performance of parallel applications at scale. xSim scales to millions of simulated Message Passing Interface (MPI) processes. The overhead introduced by a simulation tool is an important performance and productivity aspect. This paper documents two improvements to xSim: (1)~a new deadlock resolution protocol to reduce the parallel discrete event simulation overhead and (2)~a new simulated MPI message matchingmore » algorithm to reduce the oversubscription management overhead. The results clearly show a significant performance improvement. The simulation overhead for running the NAS Parallel Benchmark suite was reduced from 102% to 0% for the embarrassingly parallel (EP) benchmark and from 1,020% to 238% for the conjugate gradient (CG) benchmark. xSim offers a highly accurate simulation mode for better tracking of injected MPI process failures. Furthermore, with highly accurate simulation, the overhead was reduced from 3,332% to 204% for EP and from 37,511% to 13,808% for CG.« less

A Systems Approach to Scalable Transportation Network Modeling

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

Perumalla, Kalyan S

2006-01-01

Emerging needs in transportation network modeling and simulation are raising new challenges with respect to scal-ability of network size and vehicular traffic intensity, speed of simulation for simulation-based optimization, and fidel-ity of vehicular behavior for accurate capture of event phe-nomena. Parallel execution is warranted to sustain the re-quired detail, size and speed. However, few parallel simulators exist for such applications, partly due to the challenges underlying their development. Moreover, many simulators are based on time-stepped models, which can be computationally inefficient for the purposes of modeling evacuation traffic. Here an approach is presented to de-signing a simulator with memory andmore » speed efficiency as the goals from the outset, and, specifically, scalability via parallel execution. The design makes use of discrete event modeling techniques as well as parallel simulation meth-ods. Our simulator, called SCATTER, is being developed, incorporating such design considerations. Preliminary per-formance results are presented on benchmark road net-works, showing scalability to one million vehicles simu-lated on one processor.« less

ANNarchy: a code generation approach to neural simulations on parallel hardware

PubMed Central

Vitay, Julien; Dinkelbach, Helge Ü.; Hamker, Fred H.

2015-01-01

Many modern neural simulators focus on the simulation of networks of spiking neurons on parallel hardware. Another important framework in computational neuroscience, rate-coded neural networks, is mostly difficult or impossible to implement using these simulators. We present here the ANNarchy (Artificial Neural Networks architect) neural simulator, which allows to easily define and simulate rate-coded and spiking networks, as well as combinations of both. The interface in Python has been designed to be close to the PyNN interface, while the definition of neuron and synapse models can be specified using an equation-oriented mathematical description similar to the Brian neural simulator. This information is used to generate C++ code that will efficiently perform the simulation on the chosen parallel hardware (multi-core system or graphical processing unit). Several numerical methods are available to transform ordinary differential equations into an efficient C++code. We compare the parallel performance of the simulator to existing solutions. PMID:26283957

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

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

Moutanabbir, O.; Scholz, R.; Goesele, U.

We present a detailed study of the thermal evolution of H ion-induced vacancy related complexes and voids in bulk GaN implanted under ion-cut conditions. By using transmission electron microscopy, we found that the damage band in as-implanted GaN is decorated with a high density of nanobubbles of approx1-2 nm in diameter. Variable energy Doppler broadening spectroscopy showed that this band contains vacancy clusters and voids. In addition to vacancy clusters, the presence of V{sub Ga}, V{sub Ga}-H{sub 2}, and V{sub Ga}V{sub N} complexes was evidenced by pulsed low-energy positron lifetime spectroscopy. Subtle changes upon annealing in these vacancy complexes weremore » also investigated. As a general trend, a growth in open-volume defects is detected in parallel to an increase in both size and density of nanobubbles. The observed vacancy complexes appear to be stable during annealing. However, for temperatures above 450 deg. C, unusually large lifetimes were measured. These lifetimes are attributed to the formation of positronium in GaN. Since the formation of positronium is not possible in a dense semiconductor, our finding demonstrates the presence of sufficiently large open-volume defects in this temperature range. Based on the Tao-Eldrup model, the average lattice opening during thermal annealing was quantified. We found that a void diameter of 0.4 nm is induced by annealing at 600 deg. C. The role of these complexes in the subsurface microcracking is discussed.« less

A fast sorting algorithm for a hypersonic rarefied flow particle simulation on the connection machine

NASA Technical Reports Server (NTRS)

Dagum, Leonardo

1989-01-01

The data parallel implementation of a particle simulation for hypersonic rarefied flow described by Dagum associates a single parallel data element with each particle in the simulation. The simulated space is divided into discrete regions called cells containing a variable and constantly changing number of particles. The implementation requires a global sort of the parallel data elements so as to arrange them in an order that allows immediate access to the information associated with cells in the simulation. Described here is a very fast algorithm for performing the necessary ranking of the parallel data elements. The performance of the new algorithm is compared with that of the microcoded instruction for ranking on the Connection Machine.

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.

Parallel discrete-event simulation of FCFS stochastic queueing networks

NASA Technical Reports Server (NTRS)

Nicol, David M.

1988-01-01

Physical systems are inherently parallel. Intuition suggests that simulations of these systems may be amenable to parallel execution. The parallel execution of a discrete-event simulation requires careful synchronization of processes in order to ensure the execution's correctness; this synchronization can degrade performance. Largely negative results were recently reported in a study which used a well-known synchronization method on queueing network simulations. Discussed here is a synchronization method (appointments), which has proven itself to be effective on simulations of FCFS queueing networks. The key concept behind appointments is the provision of lookahead. Lookahead is a prediction on a processor's future behavior, based on an analysis of the processor's simulation state. It is shown how lookahead can be computed for FCFS queueing network simulations, give performance data that demonstrates the method's effectiveness under moderate to heavy loads, and discuss performance tradeoffs between the quality of lookahead, and the cost of computing lookahead.

Development of lamellar structures in natural waxes - an electron diffraction investigation

NASA Astrophysics Data System (ADS)

Dorset, Douglas L.

1999-06-01

When they are recrystallized from the melt, natural plant or insect waxes tend to form solid phases with a nematic-like structure (i.e. a parallel array of polymethylene chains with little or no aggregation of the molecules into distinct layers). An electron diffraction study of carnauba wax and two types of beeswax has shown that the degree of molecular organization into lamellar structures can be enhanced by annealing in the presence of benzoic acid, which also acts as an epitaxial substrate. Nevertheless, the resultant layer structure in the annealed solid is not the same as that found for paraffin wax fractions refined from petroleum. Probably because of a small but significant fraction of a very long chain ingredient, the lamellar separation is incomplete, incorporating a number of `bridging molecules' that span the nascent lamellar interface.The same phenomenon has been described recently for a low molecular weight polyethylene.

Measured and Simulated Dark J-V Characteristics of a-Si:H Single Junction p-i-n Solar Cells Irradiated with 40 keV Electrons

NASA Technical Reports Server (NTRS)

Lord, Kenneth; Woodyard, James R.

2002-01-01

The effect of 40 keV electron irradiation on a-Si:H p-i-n single-junction solar cells was investigated using measured and simulated dark J-V characteristics. EPRI-AMPS and PC-1D simulators were explored for use in the studies. The EPRI-AMPS simulator was employed and simulator parameters selected to produce agreement with measured J-V characteristics. Three current mechanisms were evident in the measured dark J-V characteristics after electron irradiation, namely, injection, shunting and a term of the form CV(sup m). Using a single discrete defect state level at the center of the band gap, good agreement was achieved between measured and simulated J-V characteristics in the forward-bias voltage region where the dark current density was dominated by injection. The current mechanism of the form CV(sup m) was removed by annealing for two hours at 140 C. Subsequent irradiation restored the CV(sup m) current mechanism and it was removed by a second anneal. Some evidence of the CV(sup m) term is present in device simulations with a higher level of discrete density of states located at the center of the bandgap.

Effects of electric fields on the photonic crystal formation from block copolymers

NASA Astrophysics Data System (ADS)

Lee, Taekun; Ju, Jin-wook; Ryoo, Won

2012-03-01

Effects of electric fields on the self-assembly of block copolymers have been investigated for thin films of polystyrene-bpoly( 2-vinyl pyridine); PS-b-P2VP, 52 kg/mol-b-57 kg/mol and 133 kg/mol-b-132 kg/mol. Block copolymers of polystyrene and poly(2-vinyl pyridine) have been demonstrated to form photonic crystals of 1D lamellar structure with optical band gaps that correspond to UV-to-visible light. The formation of lamellar structure toward minimum freeenergy state needs increasing polymer chain mobility, and the self-assembly process is accelerated usually by annealing, that is exposing the thin film to solvent vapor such as chloroform and dichloromethane. In this study, thin films of block copolymers were spin-coated on substrates and placed between electrode arrays of various patterns including pin-points, crossing and parallel lines. As direct or alternating currents were applied to electrode arrays during annealing process, the final structure of thin films was altered from the typical 1D lamellae in the absence of electric fields. The formation of lamellar structure was spatially controlled depending on the shape of electrode arrays, and the photonic band gap also could be modulated by electric field strength. The spatial formation of lamellar structure was examined with simulated distribution of electrical potentials by finite difference method (FDM). P2VP layers in self-assembled film were quaternized with methyl iodide vapor, and the remaining lamellar structure was investigated by field emission scanning electron microscope (FESEM). The result of this work is expected to provide ways of fabricating functional structures for display devices utilizing photonic crystal array.

Simulation of light-induced degradation of μc-Si in a-Si/μc-Si tandem solar cells by the diode equivalent circuit

NASA Astrophysics Data System (ADS)

Weicht, J. A.; Hamelmann, F. U.; Behrens, G.

2016-02-01

Silicon-based thin film tandem solar cells consist of one amorphous (a-Si) and one microcrystalline (μc-Si) silicon solar cell. The Staebler - Wronski effect describes the light- induced degradation and temperature-dependent healing of defects of silicon-based solar thin film cells. The solar cell degradation depends strongly on operation temperature. Until now, only the light-induced degradation (LID) of the amorphous layer was examined in a-Si/μc-Si solar cells. The LID is also observed in pc-Si single function solar cells. In our work we show the influence of the light-induced degradation of the μc-Si layer on the diode equivalent circuit. The current-voltage-curves (I-V-curves) for the initial state of a-Si/pc-Si modules are measured. Afterwards the cells are degraded under controlled conditions at constant temperature and constant irradiation. At fixed times the modules are measured at standard test conditions (STC) (AM1.5, 25°C cell temperature, 1000 W/m2) for controlling the status of LID. After the degradation the modules are annealed at dark conditions for several hours at 120°C. After the annealing the dangling bonds in the amorphous layer are healed, while the degradation of the pc-Si is still present, because the healing of defects in pc-Si solar cells needs longer time or higher temperatures. The solar cells are measured again at STC. With this laboratory measured I-V-curves we are able to separate the values of the diode model: series Rs and parallel resistance Rp, saturation current Is and diode factor n.

Progress in Unsteady Turbopump Flow Simulations

NASA Technical Reports Server (NTRS)

Kiris, Cetin C.; Chan, William; Kwak, Dochan; Williams, Robert

2002-01-01

This viewgraph presentation discusses unsteady flow simulations for a turbopump intended for a reusable launch vehicle (RLV). The simulation process makes use of computational grids and parallel processing. The architecture of the parallel computers used is discussed, as is the scripting of turbopump simulations.

A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

NASA Astrophysics Data System (ADS)

Byun, Hye Suk; El-Naggar, Mohamed Y.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2017-10-01

Kinetic Monte Carlo (KMC) simulations are used to study long-time dynamics of a wide variety of systems. Unfortunately, the conventional KMC algorithm is not scalable to larger systems, since its time scale is inversely proportional to the simulated system size. A promising approach to resolving this issue is the synchronous parallel KMC (SPKMC) algorithm, which makes the time scale size-independent. This paper introduces a formal derivation of the SPKMC algorithm based on local transition-state and time-dependent Hartree approximations, as well as its scalable parallel implementation based on a dual linked-list cell method. The resulting algorithm has achieved a weak-scaling parallel efficiency of 0.935 on 1024 Intel Xeon processors for simulating biological electron transfer dynamics in a 4.2 billion-heme system, as well as decent strong-scaling parallel efficiency. The parallel code has been used to simulate a lattice of cytochrome complexes on a bacterial-membrane nanowire, and it is broadly applicable to other problems such as computational synthesis of new materials.

A hybrid parallel framework for the cellular Potts model simulations

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

Jiang, Yi; He, Kejing; Dong, Shoubin

2009-01-01

The Cellular Potts Model (CPM) has been widely used for biological simulations. However, most current implementations are either sequential or approximated, which can't be used for large scale complex 3D simulation. In this paper we present a hybrid parallel framework for CPM simulations. The time-consuming POE solving, cell division, and cell reaction operation are distributed to clusters using the Message Passing Interface (MPI). The Monte Carlo lattice update is parallelized on shared-memory SMP system using OpenMP. Because the Monte Carlo lattice update is much faster than the POE solving and SMP systems are more and more common, this hybrid approachmore » achieves good performance and high accuracy at the same time. Based on the parallel Cellular Potts Model, we studied the avascular tumor growth using a multiscale model. The application and performance analysis show that the hybrid parallel framework is quite efficient. The hybrid parallel CPM can be used for the large scale simulation ({approx}10{sup 8} sites) of complex collective behavior of numerous cells ({approx}10{sup 6}).« less

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

PubMed Central

Chi, Miaofang; Wang, Chao; Lei, Yinkai; Wang, Guofeng; Li, Dongguo; More, Karren L.; Lupini, Andrew; Allard, Lawrence F.; Markovic, Nenad M.; Stamenkovic, Vojislav R.

2015-01-01

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation; nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. This work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance. PMID:26576477

Surface faceting and elemental diffusion behaviour at atomic scale for alloy nanoparticles during in situ annealing

DOE PAGES

Chi, Miaofang; Wang, Chao; Lei, Yinkai; ...

2015-11-18

The catalytic performance of nanoparticles is primarily determined by the precise nature of the surface and near-surface atomic configurations, which can be tailored by post-synthesis annealing effectively and straightforwardly. Understanding the complete dynamic response of surface structure and chemistry to thermal treatments at the atomic scale is imperative for the rational design of catalyst nanoparticles. Here, by tracking the same individual Pt 3Co nanoparticles during in situ annealing in a scanning transmission electron microscope, we directly discern five distinct stages of surface elemental rearrangements in Pt 3Co nanoparticles at the atomic scale: initial random (alloy) elemental distribution; surface platinum-skin-layer formation;more » nucleation of structurally ordered domains; ordered framework development and, finally, initiation of amorphization. Furthermore, a comprehensive interplay among phase evolution, surface faceting and elemental inter-diffusion is revealed, and supported by atomistic simulations. In conlcusion, this work may pave the way towards designing catalysts through post-synthesis annealing for optimized catalytic performance.« less

Investigation of the Stability and 1.0 MeV Proton Radiation Resistance of Commercially Produced Hydrogenated Amorphous Silicon Alloy Solar Cells

NASA Technical Reports Server (NTRS)

Lord, Kenneth R., II; Walters, Michael R.; Woodyard, James R.

1994-01-01

The radiation resistance of commercial solar cells fabricated from hydrogenated amorphous silicon alloys is reported. A number of different device structures were irradiated with 1.0 MeV protons. The cells were insensitive to proton fluences below 1E12 sq cm. The parameters of the irradiated cells were restored with annealing at 200 C. The annealing time was dependent on proton fluence. Annealing devices for one hour restores cell parameters for fluences below 1E14 sq cm fluences above 1E14 sq cm require longer annealing times. A parametric fitting model was used to characterize current mechanisms observed In dark I-V measurements. The current mechanism were explored with irradiation fluence, and voltage and light soaking times. The thermal generation current density and quality factor increased with proton fluence. Device simulation shows the degradation in cell characteristics may be explained by the reduction of the electric field in the intrinsic layer.

Parallel discrete event simulation: A shared memory approach

NASA Technical Reports Server (NTRS)

Reed, Daniel A.; Malony, Allen D.; Mccredie, Bradley D.

1987-01-01

With traditional event list techniques, evaluating a detailed discrete event simulation model can often require hours or even days of computation time. Parallel simulation mimics the interacting servers and queues of a real system by assigning each simulated entity to a processor. By eliminating the event list and maintaining only sufficient synchronization to insure causality, parallel simulation can potentially provide speedups that are linear in the number of processors. A set of shared memory experiments is presented using the Chandy-Misra distributed simulation algorithm to simulate networks of queues. Parameters include queueing network topology and routing probabilities, number of processors, and assignment of network nodes to processors. These experiments show that Chandy-Misra distributed simulation is a questionable alternative to sequential simulation of most queueing network models.

Dynamics of open quantum systems by interpolation of von Neumann and classical master equations, and its application to quantum annealing

NASA Astrophysics Data System (ADS)

Kadowaki, Tadashi

2018-02-01

We propose a method to interpolate dynamics of von Neumann and classical master equations with an arbitrary mixing parameter to investigate the thermal effects in quantum dynamics. The two dynamics are mixed by intervening to continuously modify their solutions, thus coupling them indirectly instead of directly introducing a coupling term. This maintains the quantum system in a pure state even after the introduction of thermal effects and obtains not only a density matrix but also a state vector representation. Further, we demonstrate that the dynamics of a two-level system can be rewritten as a set of standard differential equations, resulting in quantum dynamics that includes thermal relaxation. These equations are equivalent to the optical Bloch equations at the weak coupling and asymptotic limits, implying that the dynamics cause thermal effects naturally. Numerical simulations of ferromagnetic and frustrated systems support this idea. Finally, we use this method to study thermal effects in quantum annealing, revealing nontrivial performance improvements for a spin glass model over a certain range of annealing time. This result may enable us to optimize the annealing time of real annealing machines.

Simulation studies of GST phase change alloys

NASA Astrophysics Data System (ADS)

Martyna, Glenn

2008-03-01

In order to help drive post-Moore's Law technology development, switching processes involving novel materials, in particular, GeSbTe (GST) alloys are being investigated for use in memory and eFuse applications. An anneal/quench thermal process crystallizes/amorphosizes a GST alloy which then has a low/high resistance and thereby forms a readable/writeable bit; for example, a ``one'' might be the low resistance, conducting crystalline state and a ``zero'' might be the high resistance, glassy state. There are many open questions about the precise nature of the structural transitions and the coupling to electronic structure changes. Computational and experimental studies of the effect of pressure on the GST materials were initiated in order to probe the physics behind the thermal switching process. A new pathway to reversible phase change involving pressure-induced structural metal insulator transitions was discovered. In a binary GS system, a room-temperature, direct, pressure-induced transformation from the high resistance amorphous phase to the low resistance crystalline phase was observed experimentally while the reverse process under tensile load was demonstrated via ab initio MD simulations performed on IBM's Blue Gene/L enabled by massively parallel software. Pressure induced transformations of the ternary material GST-225 (Ge2Sb2Te5) were, also, examined In the talk, the behavior of the two systems will be compared and insight into the nature of the phase change given.

Wakefield Simulation of CLIC PETS Structure Using Parallel 3D Finite Element Time-Domain Solver T3P

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

Candel, A.; Kabel, A.; Lee, L.

In recent years, SLAC's Advanced Computations Department (ACD) has developed the parallel 3D Finite Element electromagnetic time-domain code T3P. Higher-order Finite Element methods on conformal unstructured meshes and massively parallel processing allow unprecedented simulation accuracy for wakefield computations and simulations of transient effects in realistic accelerator structures. Applications include simulation of wakefield damping in the Compact Linear Collider (CLIC) power extraction and transfer structure (PETS).

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions

DOE PAGES

Carrillo, Jan-Michael Y.; Seibers, Zach; Kumar, Rajeev; ...

2016-07-14

Understanding how additives interact and segregate within bulk heterojunction (BHJ) thin films is critical for exercising control over structure at multiple length scales and delivering improvements in photovoltaic performance. The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C 61-butyric acid methyl ester (PCBM) blends that are commensurate with the size of a BHJ thin film is examined using petascale coarse-grained molecular dynamics simulations. When comparing 2 component and 3 component systems containing short P3HT chains as additives undergoing thermal annealing we demonstrate that the short chains alter the morphol- ogy in apparently useful ways: They efficiently migrate to the P3HT/PCBM interface,more » increasing the P3HT domain size and interfacial area. Simulation results agree with depth profiles determined from neutron reflectometry measurements that reveal PCBM enrichment near substrate and air interfaces, but a decrease in that PCBM enrich- ment when a small amount of short P3HT chains are integrated into the BHJ blend. Atomistic simulations of the P3HT/PCBM blend interfaces show a non-monotonic dependence of the interfacial thickness as a function of number of repeat units in the oligomeric P3HT additive, and the thiophene rings orient parallel to the interfacial plane as they approach the PCBM domain. Using the nanoscale geometries of the P3HT oligomers, LUMO and HOMO energy levels calculated by density functional theory are found to be invariant across the donor/acceptor interface. Finally, these connections between additives, processing, and morphology at all length scales are generally useful for efforts to improve device performance.« less

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

Close packing in curved space by simulated annealing

NASA Astrophysics Data System (ADS)

Wille, L. T.

1987-12-01

The problem of packing spheres of a maximum radius on the surface of a four-dimensional hypersphere is considered. It is shown how near-optimal solutions can be obtained by packing soft spheres, modelled as classical particles interacting under an inverse power potential, followed by a subsequent hardening of the interaction. In order to avoid trapping in high-lying local minima, the simulated annealing method is used to optimise the soft-sphere packing. Several improvements over other work (based on local optimisation of random initial configurations of hard spheres) have been found. The freezing behaviour of this system is discussed as a function of particle number, softness of the potential and cooling rate. Apart from their geometric interest, these results are useful in the study of topological frustration, metallic glasses and quasicrystals.

[The utility boiler low NOx combustion optimization based on ANN and simulated annealing algorithm].

PubMed

Zhou, Hao; Qian, Xinping; Zheng, Ligang; Weng, Anxin; Cen, Kefa

2003-11-01

With the developing restrict environmental protection demand, more attention was paid on the low NOx combustion optimizing technology for its cheap and easy property. In this work, field experiments on the NOx emissions characteristics of a 600 MW coal-fired boiler were carried out, on the base of the artificial neural network (ANN) modeling, the simulated annealing (SA) algorithm was employed to optimize the boiler combustion to achieve a low NOx emissions concentration, and the combustion scheme was obtained. Two sets of SA parameters were adopted to find a better SA scheme, the result show that the parameters of T0 = 50 K, alpha = 0.6 can lead to a better optimizing process. This work can give the foundation of the boiler low NOx combustion on-line control technology.

Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing.

PubMed

Feng, Yingang

2017-01-01

The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy.

Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing

PubMed Central

2017-01-01

The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy. PMID:29232406

Shape optimization of road tunnel cross-section by simulated annealing

NASA Astrophysics Data System (ADS)

Sobótka, Maciej; Pachnicz, Michał

2016-06-01

The paper concerns shape optimization of a tunnel excavation cross-section. The study incorporates optimization procedure of the simulated annealing (SA). The form of a cost function derives from the energetic optimality condition, formulated in the authors' previous papers. The utilized algorithm takes advantage of the optimization procedure already published by the authors. Unlike other approaches presented in literature, the one introduced in this paper takes into consideration a practical requirement of preserving fixed clearance gauge. Itasca Flac software is utilized in numerical examples. The optimal excavation shapes are determined for five different in situ stress ratios. This factor significantly affects the optimal topology of excavation. The resulting shapes are elongated in the direction of a principal stress greater value. Moreover, the obtained optimal shapes have smooth contours circumscribing the gauge.

Jovian vortices by simulated annealing

NASA Astrophysics Data System (ADS)

Morrison, P. J.; Flierl, G. R.; Swaminathan, R. V.

2017-11-01

We explore the conditions required for isolated vortices to exist in sheared zonal flows and the stability of the underlying zonal winds. This is done using the standard 2-layer quasigeostrophic model with the lower layer depth becoming infinite; however, this model differs from the usual layer model because the lower layer is not assumed to be motionless but has a steady configuration of alternating zonal flows. Steady state vortices are obtained by a simulated annealing computational method introduced in, generalized and applied in in fluid flow, and used in the context of magnetohydrodynamics in. Various cases of vortices with a constant potential vorticity anomaly atop zonal winds and the stability of the underlying winds are considered using a mix of computational and analytical techniques. U.S. Department of Energy Contract DE-FG05-80ET-53088.

Free Energy Minimization by Simulated Annealing with Applications to Lithospheric Slabs and Mantle Plumes

NASA Astrophysics Data System (ADS)

Bina, C. R.

An optimization algorithm based upon the method of simulated annealing is of utility in calculating equilibrium phase assemblages as functions of pressure, temperature, and chemical composi tion. Operating by analogy to the statistical mechanics of the chemical system, it is applicable both to problems of strict chemical equilibrium and to problems involving metastability. The method reproduces known phase diagrams and illustrates the expected thermal deflection of phase transitions in thermal models of subducting lithospheric slabs and buoyant mantle plumes. It reveals temperature-induced changes in phase transition sharpness and the stability of Fe-rich γ phase within an α+γ field in cold slab thermal models, and it suggests that transitions such as the possible breakdown of silicate perovskite to mixed oxides can amplify velocity anomalies.

The atomic-scale nucleation mechanism of NiTi metallic glasses upon isothermal annealing studied via molecular dynamics simulations.

PubMed

Li, Yang; Li, JiaHao; Liu, BaiXin

2015-10-28

Nucleation is one of the most essential transformation paths in phase transition and exerts a significant influence on the crystallization process. Molecular dynamics simulations were performed to investigate the atomic-scale nucleation mechanisms of NiTi metallic glasses upon devitrification at various temperatures (700 K, 750 K, 800 K, and 850 K). Our simulations reveal that at 700 K and 750 K, nucleation is polynuclear with high nucleation density, while at 800 K it is mononuclear. The underlying nucleation mechanisms have been clarified, manifesting that nucleation can be induced either by the initial ordered clusters (IOCs) or by the other precursors of nuclei evolved directly from the supercooled liquid. IOCs and other precursors stem from the thermal fluctuations of bond orientational order in supercooled liquids during the quenching process and during the annealing process, respectively. The simulation results not only elucidate the underlying nucleation mechanisms varied with temperature, but also unveil the origin of nucleation. These discoveries offer new insights into the devitrification mechanism of metallic glasses.

A comparative study of the annealing behavior of Cu(In,Ga)(S,Se){sub 2} based solar cells with an indium sulfide buffer layer, partly submitted to wet chemical treatments

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

Hönes, C., E-mail: christian.hoenes@de.bosch.com; Laboratory for Photovoltaics, University of Luxembourg, 41 rue du Brill, L-4422 Belvaux; Hackenberg, J.

2015-03-07

Indium sulfide thin films deposited via thermal evaporation from compound source material have been successfully utilized as a cadmium free buffer layer for Cu(In,Ga)Se{sub 2} based solar cells. However, high efficiencies are only reached after an additional annealing step. In this work, the annealing behavior of Cu(In,Ga)(S,Se){sub 2} based indium sulfide buffered solar cells is compared to the annealing behavior of similar cells, which were submitted to wet chemical treatments partly containing cadmium ions. Upon annealing a significant improvement of the initial solar cell characteristics is observed for the untreated cell and is related to the increase of activation energymore » for the carrier recombination process and a decrease of the ideality factor within the one diode model. It is shown here that this improvement can also be achieved by wet treatments of the absorber prior to buffer layer deposition. Upon annealing these treated cells still gain in collection length but lose open circuit voltage, which is explained here within a model including a highly p-doped absorber surface layer and supported by simulations showing that a decrease in doping density of such a surface layer would lead to the observed effects.« less

PECVD silicon-rich nitride and low stress nitride films mechanical characterization using membrane point load deflection

NASA Astrophysics Data System (ADS)

Bagolini, Alvise; Picciotto, Antonino; Crivellari, Michele; Conci, Paolo; Bellutti, Pierluigi

2016-02-01

An analysis of the mechanical properties of plasma enhanced chemical vapor (PECVD) silicon nitrides is presented, using micro fabricated silicon nitride membranes under point load deflection. The membranes are made of PECVD silicon-rich nitride and low stress nitride films. The mechanical performance of the bended membranes is examined both with analytical models and finite element simulation in order to extract the elastic modulus and residual stress values. The elastic modulus of low stress silicon nitride is calculated using stress free analytical models, while for silicon-rich silicon nitride and annealed low stress silicon nitride it is estimated with a pre-stressed model of point-load deflection. The effect of annealing both in nitrogen and hydrogen atmosphere is evaluated in terms of residual stress, refractive index and thickness variation. It is demonstrated that a hydrogen rich annealing atmosphere induces very little change in low stress silicon nitride. Nitrogen annealing effects are measured and shown to be much higher in silicon-rich nitride than in low stress silicon nitride. An estimate of PECVD silicon-rich nitride elastic modulus is obtained in the range between 240-320 GPa for deposited samples and 390 GPa for samples annealed in nitrogen atmosphere. PECVD low stress silicon nitride elastic modulus is estimated to be 88 GPa as deposited and 320 GPa after nitrogen annealing.

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.

Methods of parallel computation applied on granular simulations

NASA Astrophysics Data System (ADS)

Martins, Gustavo H. B.; Atman, Allbens P. F.

2017-06-01

Every year, parallel computing has becoming cheaper and more accessible. As consequence, applications were spreading over all research areas. Granular materials is a promising area for parallel computing. To prove this statement we study the impact of parallel computing in simulations of the BNE (Brazil Nut Effect). This property is due the remarkable arising of an intruder confined to a granular media when vertically shaken against gravity. By means of DEM (Discrete Element Methods) simulations, we study the code performance testing different methods to improve clock time. A comparison between serial and parallel algorithms, using OpenMP® is also shown. The best improvement was obtained by optimizing the function that find contacts using Verlet's cells.

Turbomachinery CFD on parallel computers

NASA Technical Reports Server (NTRS)

Blech, Richard A.; Milner, Edward J.; Quealy, Angela; Townsend, Scott E.

1992-01-01

The role of multistage turbomachinery simulation in the development of propulsion system models is discussed. Particularly, the need for simulations with higher fidelity and faster turnaround time is highlighted. It is shown how such fast simulations can be used in engineering-oriented environments. The use of parallel processing to achieve the required turnaround times is discussed. Current work by several researchers in this area is summarized. Parallel turbomachinery CFD research at the NASA Lewis Research Center is then highlighted. These efforts are focused on implementing the average-passage turbomachinery model on MIMD, distributed memory parallel computers. Performance results are given for inviscid, single blade row and viscous, multistage applications on several parallel computers, including networked workstations.

Massively parallel multicanonical simulations

NASA Astrophysics Data System (ADS)

Gross, Jonathan; Zierenberg, Johannes; Weigel, Martin; Janke, Wolfhard

2018-03-01

Generalized-ensemble Monte Carlo simulations such as the multicanonical method and similar techniques are among the most efficient approaches for simulations of systems undergoing discontinuous phase transitions or with rugged free-energy landscapes. As Markov chain methods, they are inherently serial computationally. It was demonstrated recently, however, that a combination of independent simulations that communicate weight updates at variable intervals allows for the efficient utilization of parallel computational resources for multicanonical simulations. Implementing this approach for the many-thread architecture provided by current generations of graphics processing units (GPUs), we show how it can be efficiently employed with of the order of 104 parallel walkers and beyond, thus constituting a versatile tool for Monte Carlo simulations in the era of massively parallel computing. We provide the fully documented source code for the approach applied to the paradigmatic example of the two-dimensional Ising model as starting point and reference for practitioners in the field.

Solar wind interaction with Venus and Mars in a parallel hybrid code

NASA Astrophysics Data System (ADS)

Jarvinen, Riku; Sandroos, Arto

2013-04-01

We discuss the development and applications of a new parallel hybrid simulation, where ions are treated as particles and electrons as a charge-neutralizing fluid, for the interaction between the solar wind and Venus and Mars. The new simulation code under construction is based on the algorithm of the sequential global planetary hybrid model developed at the Finnish Meteorological Institute (FMI) and on the Corsair parallel simulation platform also developed at the FMI. The FMI's sequential hybrid model has been used for studies of plasma interactions of several unmagnetized and weakly magnetized celestial bodies for more than a decade. Especially, the model has been used to interpret in situ particle and magnetic field observations from plasma environments of Mars, Venus and Titan. Further, Corsair is an open source MPI (Message Passing Interface) particle and mesh simulation platform, mainly aimed for simulations of diffusive shock acceleration in solar corona and interplanetary space, but which is now also being extended for global planetary hybrid simulations. In this presentation we discuss challenges and strategies of parallelizing a legacy simulation code as well as possible applications and prospects of a scalable parallel hybrid model for the solar wind interactions of Venus and Mars.

Acoustic simulation in architecture with parallel algorithm

NASA Astrophysics Data System (ADS)

Li, Xiaohong; Zhang, Xinrong; Li, Dan

2004-03-01

In allusion to complexity of architecture environment and Real-time simulation of architecture acoustics, a parallel radiosity algorithm was developed. The distribution of sound energy in scene is solved with this method. And then the impulse response between sources and receivers at frequency segment, which are calculated with multi-process, are combined into whole frequency response. The numerical experiment shows that parallel arithmetic can improve the acoustic simulating efficiency of complex scene.

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

Massively parallel simulator of optical coherence tomography of inhomogeneous turbid media.

PubMed

Malektaji, Siavash; Lima, Ivan T; Escobar I, Mauricio R; Sherif, Sherif S

2017-10-01

An accurate and practical simulator for Optical Coherence Tomography (OCT) could be an important tool to study the underlying physical phenomena in OCT such as multiple light scattering. Recently, many researchers have investigated simulation of OCT of turbid media, e.g., tissue, using Monte Carlo methods. The main drawback of these earlier simulators is the long computational time required to produce accurate results. We developed a massively parallel simulator of OCT of inhomogeneous turbid media that obtains both Class I diffusive reflectivity, due to ballistic and quasi-ballistic scattered photons, and Class II diffusive reflectivity due to multiply scattered photons. This Monte Carlo-based simulator is implemented on graphic processing units (GPUs), using the Compute Unified Device Architecture (CUDA) platform and programming model, to exploit the parallel nature of propagation of photons in tissue. It models an arbitrary shaped sample medium as a tetrahedron-based mesh and uses an advanced importance sampling scheme. This new simulator speeds up simulations of OCT of inhomogeneous turbid media by about two orders of magnitude. To demonstrate this result, we have compared the computation times of our new parallel simulator and its serial counterpart using two samples of inhomogeneous turbid media. We have shown that our parallel implementation reduced simulation time of OCT of the first sample medium from 407 min to 92 min by using a single GPU card, to 12 min by using 8 GPU cards and to 7 min by using 16 GPU cards. For the second sample medium, the OCT simulation time was reduced from 209 h to 35.6 h by using a single GPU card, and to 4.65 h by using 8 GPU cards, and to only 2 h by using 16 GPU cards. Therefore our new parallel simulator is considerably more practical to use than its central processing unit (CPU)-based counterpart. Our new parallel OCT simulator could be a practical tool to study the different physical phenomena underlying OCT, or to design OCT systems with improved performance. Copyright © 2017 Elsevier B.V. All rights reserved.

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.

Electron Microscopy Characterization of Vanadium Dioxide Thin Films and Nanoparticles

NASA Astrophysics Data System (ADS)

Rivera, Felipe

Vanadium dioxide (VO_2) is a material of particular interest due to its exhibited metal to insulator phase transition at 68°C that is accompanied by an abrupt and significant change in its electronic and optical properties. Since this material can exhibit a reversible drop in resistivity of up to five orders of magnitude and a reversible drop in infrared optical transmission of up to 80%, this material holds promise in several technological applications. Solid phase crystallization of VO_2 thin films was obtained by a post-deposition annealing process of a VO_{x,x approx 2} amorphous film sputtered on an amorphous silicon dioxide (SiO_2) layer. Scanning electron microscopy (SEM) and electron-backscattered diffraction (EBSD) were utilized to study the morphology of the solid phase crystallization that resulted from this post-deposition annealing process. The annealing parameters ranged in temperature from 300°C up to 1000°C and in time from 5 minutes up to 12 hours. Depending on the annealing parameters, EBSD showed that this process yielded polycrystalline vanadium dioxide thin films, semi-continuous thin films, and films of isolated single-crystal particles. In addition to these films on SiO_2, other VO_2 thin films were deposited onto a-, c-, and r-cuts of sapphire and on TiO_2(001) heated single-crystal substrates by pulsed-laser deposition (PLD). The temperature of the substrates was kept at ˜500°C during deposition. EBSD maps and orientation imaging microscopy were used to study the epitaxy and orientation of the VO_2 grains deposited on the single crystal substrates, as well as on the amorphous SiO_2 layer. The EBSD/OIM results showed that: 1) For all the sapphire substrates analyzed, there is a predominant family of crystallographic relationships wherein the rutile VO_2{001} planes tend to lie parallel to the sapphire's {10-10} and the rutile VO_2{100} planes lie parallel to the sapphire's {1-210} and {0001}. Furthermore, while this family of relationships accounts for the majority of the VO_2 grains observed, due to the sapphire substrate's geometry there were variations within these rules that changed the orientation of VO_2 grains with respect to the substrate's normal direction. 2) For the TiO_2, a substrate with a lower lattice mismatch, we observe the expected relationship where the rutile VO_2 [100], [110], and [001] crystal directions lie parallel to the TiO_2 substrate's [100], [110], and [001] crystal directions respectively. 3) For the amorphous SiO_2 layer, all VO_2 crystals that were measurable (those that grew to the thickness of the deposited film) had a preferred orientation with the the rutile VO_2[001] crystal direction tending to lie parallel to the plane of the specimen. The use of transmission electron microscopy (TEM) is presented as a tool for further characterization studies of this material and its applications. In this work TEM diffraction patterns taken from cross-sections of particles of the a- and r-cut sapphire substrates not only solidified the predominant family mentioned, but also helped lift the ambiguity present in the rutile VO_2{100} axes. Finally, a focused-ion beam technique for preparation of cross-sectional TEM samples of metallic thin films deposited on polymer substrates is demonstrated.

Monte Carlo Simulation Study of Atomic Structure of alnico Permanent Magnets

NASA Astrophysics Data System (ADS)

Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

Lattice Monte Carlo simulation based on quinternary cluster expansion energy model is used to investigate nano-scale structure of alnico alloy, which is considered as a candidate material for rare-earth free high performance permanent magnets, especially for high or elevated temperature applications such as electric motor for vehicles. We observe phase decomposition of the master alnico alloy into FeCo-rich magnetic (α1) and NiAl-rich matrix (α2) phases. Concentrations of Fe and Co in α1 phase and Ni and Al in α2 phase are higher for lower annealing temperature. Ti is residing mostly in the α2 phase. The phase boundary between α1 and α2 phases are quite sharp with only few atomic layers. The α1 phase is in B2 ordering with Fe and Al occupying the α-site and Ni and Co occupying the β-site. The α2 phase is in L21 ordering with Al occupying the 4a-site. The phase composition profile again annealing temperature suggests that lower annealing temperature would improve the magnetism of α2 and diminish the magnetism of α2 phase, hence improve shape anisotropy of α1 phase rods and that of alnico.

Softening due to disordered grain boundaries in nanocrystalline Co.

PubMed

Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

2013-08-28

Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b(3)) was lower than that of the annealed specimen (=50b(3)), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

Softening due to disordered grain boundaries in nanocrystalline Co

NASA Astrophysics Data System (ADS)

Yuasa, Motohiro; Hakamada, Masataka; Nakano, Hiromi; Mabuchi, Mamoru; Chino, Yasumasa

2013-08-01

Nanocrystalline Co consisting of fcc and hcp phases was processed by electrodeposition, and its mechanical properties were investigated by hardness tests. In addition, high-resolution transmission electron microscopy observations and molecular dynamics (MD) simulations were performed to investigate the grain boundary structure and dislocation nucleation from the grain boundaries. A large amount of disorders existed at the grain boundaries and stacking faults were formed from the grain boundaries in the as-deposited Co specimen. The as-deposited specimen showed a lower hardness than did the annealed specimen, although the grain size of the former was smaller than that of the latter. The activation volume of the as-deposited specimen (=1.5b3) was lower than that of the annealed specimen (=50b3), thus indicating that nucleation of dislocations from grain boundaries is more active in the as-deposited specimen than in the annealed specimens. The MD simulations showed that dislocation nucleation was closely related to a change in the defect structures at the boundary. Therefore, it is suggested that a significant amount of defects enhance changes in the defect structures at the boundary, resulting in softening of the as-deposited specimen.

Mechanical annealing under low-amplitude cyclic loading in micropillars

NASA Astrophysics Data System (ADS)

Cui, Yi-nan; Liu, Zhan-li; Wang, Zhang-jie; Zhuang, Zhuo

2016-04-01

Mechanical annealing has been demonstrated to be an effective method for decreasing the overall dislocation density in submicron single crystal. However, simultaneously significant shape change always unexpectedly happens under extremely high monotonic loading to drive the pre-existing dislocations out of the free surfaces. In the present work, through in situ TEM experiments it is found that cyclic loading with low stress amplitude can drive most dislocations out of the submicron sample with virtually little change of the shape. The underlying dislocation mechanism is revealed by carrying out discrete dislocation dynamic (DDD) simulations. The simulation results indicate that the dislocation density decreases within cycles, while the accumulated plastic strain is small. By comparing the evolution of dislocation junction under monotonic, cyclic and relaxation deformation, the cumulative irreversible slip is found to be the key factor of promoting junction destruction and dislocation annihilation at free surface under low-amplitude cyclic loading condition. By introducing this mechanics into dislocation density evolution equations, the critical conditions for mechanical annealing under cyclic and monotonic loadings are discussed. Low-amplitude cyclic loading which strengthens the single crystal without seriously disturbing the structure has the potential applications in the manufacture of defect-free nano-devices.

Tunable optical response of bowtie nanoantenna arrays on thermoplastic substrates

NASA Astrophysics Data System (ADS)

Sharac, N.; Sharma, H.; Veysi, M.; Sanderson, R. N.; Khine, M.; Capolino, F.; Ragan, R.

2016-03-01

Thermally responsive polymers present an interesting avenue for tuning the optical properties of nanomaterials on their surfaces by varying their periodicity and shape using facile processing methods. Gold bowtie nanoantenna arrays are fabricated using nanosphere lithography on prestressed polyolefin (PO), a thermoplastic polymer, and optical properties are investigated via a combination of spectroscopy and electromagnetic simulations to correlate shape evolution with optical response. Geometric features of bowtie nanoantennas evolve by annealing at temperatures between 105 °C and 135 °C by releasing the degree of prestress in PO. Due to the higher modulus of Au versus PO, compressive stress occurs on Au bowtie regions on PO, which leads to surface buckling at the two highest annealing temperatures; regions with a 5 nm gap between bowtie nanoantennas are observed and the average reduction is 75%. Reflectance spectroscopy and full-wave electromagnetic simulations both demonstrate the ability to tune the plasmon resonance wavelength with a window of approximately 90 nm in the range of annealing temperatures investigated. Surface-enhanced Raman scattering measurements demonstrate that maximum enhancement is observed as the excitation wavelength approaches the plasmon resonance of Au bowtie nanoantennas. Both the size and morphology tunability offered by PO allows for customizing optical response.

Production of intergranular attack of alloy 600, alloy 690, and alloy 800 tubing in tubesheet crevices: Topical report

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

Scott, D.B.; Glaves, C.L.,

1987-07-01

Three model boilers, manufactured to simulate full-size tube sheet crevices, were tested with various secondary side environments. The first was faulted with organics representative of the decomposition of humic acid. The second was faulted with sodium carbonate and sodium hydroxide, while the third was faulted with sodium sulfate and sodium hydroxide. Each model contained seven tubes, which included Alloy 600 in the mill-annealed (MA) and thermally-treated (TT) conditions and Alloy 690 in the thermally-treated condition. Two models contained Alloy 800 tubes in the mill-annealed condition and one had Alloy 800 in the mill-annealed/cold-worked/glass-bead-peened condition. Two different sizes of tubesheet crevicesmore » were used in all model boilers. In the organics-faulted boiler, tubes of Alloy 600MA, Alloy 690TT and Alloy 800MA experienced no significant intergranular attack (IGA); however, the Alloy 600TT had intergranular attack (IGA) three to four grains deep. The carbonate-caustic faulted boiler experienced throughwall stress corrosion cracking (SCC) in all tubes of Alloy 600 MA and Alloy 800 MA. Eddy current indications were present in Alloy 690TT, Alloy 600TT and Alloy 800 in the mill-annealed/cold worked/glass-bead-peened condition. Metallographic examination of tubes from the third model boiler, faulted with sodium sulfate and caustic, revealed IGA in the mill-annealed Alloy 600 tubes. The IGA was more extensive in an Alloy 600 tube annealed at 1700/sup 0/F than an Alloy 600 tube annealed at 1875/sup 0/F.« less

Correlations induced by depressing synapses in critically self-organized networks with quenched dynamics

NASA Astrophysics Data System (ADS)

Campos, João Guilherme Ferreira; Costa, Ariadne de Andrade; Copelli, Mauro; Kinouchi, Osame

2017-04-01

In a recent work, mean-field analysis and computer simulations were employed to analyze critical self-organization in networks of excitable cellular automata where randomly chosen synapses in the network were depressed after each spike (the so-called annealed dynamics). Calculations agree with simulations of the annealed version, showing that the nominal branching ratio σ converges to unity in the thermodynamic limit, as expected of a self-organized critical system. However, the question remains whether the same results apply to the biological case where only the synapses of firing neurons are depressed (the so-called quenched dynamics). We show that simulations of the quenched model yield significant deviations from σ =1 due to spatial correlations. However, the model is shown to be critical, as the largest eigenvalue of the synaptic matrix approaches unity in the thermodynamic limit, that is, λc=1 . We also study the finite size effects near the critical state as a function of the parameters of the synaptic dynamics.

Mechanical properties of Inconel 718 and Nickel 201 alloys after thermal histories simulating brazing and high temperature service

NASA Technical Reports Server (NTRS)

James, W. F.

1985-01-01

An experimental investigation was made to evaluate two nickel base alloys (Nickel-201 and Inconel-718) in three heat treated conditions. These conditions were: (1) annealed; (2) after thermal exposure simulating a braze cycle; and (3) after a thermal exposure simulating a braze cycle plus one operational lifetime of high temperature service. For the Nickel-201, two different braze cycle temperatures were evaluated. A braze cycle utilizing a lower braze temperature resulted in less grain growth for Nickel-201 than the standard braze cycle used for joining Nickel-201 to Inconel-718. It was determined, however, that Nickel-201, was marginal for temperatures investigated due to large grain growth. After the thermal exposures described above, the mechanical properties of Nickel-201 were degraded, whereas similar exposure on Inconel-718 actually strengthened the material compared with the annealed condition. The investigation included tensile tests at both room temperature and elevated temperatures, stress-rupture tests, and metallographic examination.

Characterization of PEEK, PET and PI implanted with Mn ions and sub-sequently annealed

NASA Astrophysics Data System (ADS)

Mackova, A.; Malinsky, P.; Miksova, R.; Pupikova, H.; Khaibullin, R. I.; Slepicka, P.; Gombitová, A.; Kovacik, L.; Svorcik, V.; Matousek, J.

2014-04-01

Polyimide (PI), polyetheretherketone (PEEK) and polyethylene terephthalate (PET) foils were implanted with 80 keV Mn+ ions at room temperature at fluencies of 1.0 × 1015-1.0 × 1016 cm-2. Mn depth profiles determined by RBS were compared to SRIM 2012 and TRIDYN simulations. The processes taking place in implanted polymers under the annealing procedure were followed. The measured projected ranges RP differ slightly from the SRIM and TRIDYN simulation and the depth profiles are significantly broader (up to 2.4 times) than those simulated by SRIM, while TRIDYN simulations were in a reasonable agreement up to the fluence 0.5 × 1016 in PEEK. Oxygen and hydrogen escape from the implanted layer was examined using RBS and ERDA techniques. PET, PEEK and PI polymers exhibit oxygen depletion up to about 40% of its content in virgin polymers. The compositional changes induced by implantation to particular ion fluence are similar for all polymers examined. After annealing no significant changes of Mn depth distribution was observed even the further oxygen and hydrogen desorption from modified layers appeared. The surface morphology of implanted polymers was characterized using AFM. The most significant change in the surface roughness was observed on PEEK. Implanted Mn atoms tend to dissipate in the polymer matrix, but the Mn nanoparticles are too small to be observed on TEM micrographs. The electrical, optical and structural properties of the implanted and sub-sequently annealed polymers were investigated by sheet resistance measurement and UV-Vis spectroscopy. With increasing ion fluence, the sheet resistance decreases and UV-Vis absorbance increases simultaneously with the decline of optical band gap Eg. The most pronounced change in the resistance was found on PEEK. XPS spectroscopy shows that Mn appears as a mixture of Mn oxides. Mn metal component is not present. All results were discussed in comparison with implantation experiment using the various ion species (Ni, Co) and energies used in our former experiments. Interesting differences were found in Mn concentration distribution, Mn nano-particle creation and structural changes comparing to Ni, Co ions implantation into the same polymers.

Crashworthiness simulations with DYNA3D

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

Schauer, D.A.; Hoover, C.G.; Kay, G.J.

1996-04-01

Current progress in parallel algorithm research and applications in vehicle crash simulation is described for the explicit, finite element algorithms in DYNA3D. Problem partitioning methods and parallel algorithms for contact at material interfaces are the two challenging algorithm research problems that are addressed. Two prototype parallel contact algorithms have been developed for treating the cases of local and arbitrary contact. Demonstration problems for local contact are crashworthiness simulations with 222 locally defined contact surfaces and a vehicle/barrier collision modeled with arbitrary contact. A simulation of crash tests conducted for a vehicle impacting a U-channel small sign post embedded in soilmore » has been run on both the serial and parallel versions of DYNA3D. A significant reduction in computational time has been observed when running these problems on the parallel version. However, to achieve maximum efficiency, complex problems must be appropriately partitioned, especially when contact dominates the computation.« less

pWeb: A High-Performance, Parallel-Computing Framework for Web-Browser-Based Medical Simulation.

PubMed

Halic, Tansel; Ahn, Woojin; De, Suvranu

2014-01-01

This work presents a pWeb - a new language and compiler for parallelization of client-side compute intensive web applications such as surgical simulations. The recently introduced HTML5 standard has enabled creating unprecedented applications on the web. Low performance of the web browser, however, remains the bottleneck of computationally intensive applications including visualization of complex scenes, real time physical simulations and image processing compared to native ones. The new proposed language is built upon web workers for multithreaded programming in HTML5. The language provides fundamental functionalities of parallel programming languages as well as the fork/join parallel model which is not supported by web workers. The language compiler automatically generates an equivalent parallel script that complies with the HTML5 standard. A case study on realistic rendering for surgical simulations demonstrates enhanced performance with a compact set of instructions.

n-body simulations using message passing parallel computers.

NASA Astrophysics Data System (ADS)

Grama, A. Y.; Kumar, V.; Sameh, A.

The authors present new parallel formulations of the Barnes-Hut method for n-body simulations on message passing computers. These parallel formulations partition the domain efficiently incurring minimal communication overhead. This is in contrast to existing schemes that are based on sorting a large number of keys or on the use of global data structures. The new formulations are augmented by alternate communication strategies which serve to minimize communication overhead. The impact of these communication strategies is experimentally studied. The authors report on experimental results obtained from an astrophysical simulation on an nCUBE2 parallel computer.

A conservative approach to parallelizing the Sharks World simulation

NASA Technical Reports Server (NTRS)

Nicol, David M.; Riffe, Scott E.

1990-01-01

Parallelizing a benchmark problem for parallel simulation, the Sharks World, is described. The described solution is conservative, in the sense that no state information is saved, and no 'rollbacks' occur. The used approach illustrates both the principal advantage and principal disadvantage of conservative parallel simulation. The advantage is that by exploiting lookahead an approach was found that dramatically improves the serial execution time, and also achieves excellent speedups. The disadvantage is that if the model rules are changed in such a way that the lookahead is destroyed, it is difficult to modify the solution to accommodate the changes.

AC losses in horizontally parallel HTS tapes for possible wireless power transfer applications

NASA Astrophysics Data System (ADS)

Shen, Boyang; Geng, Jianzhao; Zhang, Xiuchang; Fu, Lin; Li, Chao; Zhang, Heng; Dong, Qihuan; Ma, Jun; Gawith, James; Coombs, T. A.

2017-12-01

This paper presents the concept of using horizontally parallel HTS tapes with AC loss study, and the investigation on possible wireless power transfer (WPT) applications. An example of three parallel HTS tapes was proposed, whose AC loss study was carried out both from experiment using electrical method; and simulation using 2D H-formulation on the FEM platform of COMSOL Multiphysics. The electromagnetic induction around the three parallel tapes was monitored using COMSOL simulation. The electromagnetic induction and AC losses generated by a conventional three turn coil was simulated as well, and then compared to the case of three parallel tapes with the same AC transport current. The analysis demonstrates that HTS parallel tapes could be potentially used into wireless power transfer systems, which could have lower total AC losses than conventional HTS coils.

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

Effect of Aluminum Addition on the Evolution of Microstructure, Crystallographic Texture and Mechanical Properties of Single Phase Hexagonal Close Packed Mg-Li Alloys

NASA Astrophysics Data System (ADS)

Bhagat Singh, P.; Sabat, R. K.; Kumaran, S.; Suwas, S.

2018-02-01

In the present investigation, an effort has been made to understand the effect of aluminum addition to α Mg-Li alloys. The corresponding composition Mg-4Li- xAl ( x = 0, 2, 4 and 6 wt.%) alloys have been prepared by stir casting route under an argon environment. Extrusion was carried out at 300 °C with the extrusion ratio of 15:1. Significant grain refinement was observed after extrusion. X-ray diffraction-based investigation of the cast and extruded alloys showed the presence of intermetallic compounds such as Mg17Al12 and AlLi in the Al-rich alloys namely, Mg-4Li- xAl ( x = 4 and 6 wt.%). These precipitates were also present in the extruded plus annealed samples, indicating the stability of the precipitates at high temperature. The bulk x-ray texture measurement revealed a crystallographic texture where the c-axis of the h.c.p crystals was perpendicular to the extrusion direction (ED) for extruded sample. A texture transition was observed on annealing. The c-axis was oriented parallel to the ED. Mechanical properties of the cast, extruded and extruded plus annealed material illustrate that the addition of Al led to enhancement in hardness, yield strength and ultimate tensile strength.

The Local Minima Problem in Hierarchical Classes Analysis: An Evaluation of a Simulated Annealing Algorithm and Various Multistart Procedures

ERIC Educational Resources Information Center

Ceulemans, Eva; Van Mechelen, Iven; Leenen, Iwin

2007-01-01

Hierarchical classes models are quasi-order retaining Boolean decomposition models for N-way N-mode binary data. To fit these models to data, rationally started alternating least squares (or, equivalently, alternating least absolute deviations) algorithms have been proposed. Extensive simulation studies showed that these algorithms succeed quite…

On efficiency of fire simulation realization: parallelization with greater number of computational meshes

NASA Astrophysics Data System (ADS)

Valasek, Lukas; Glasa, Jan

2017-12-01

Current fire simulation systems are capable to utilize advantages of high-performance computer (HPC) platforms available and to model fires efficiently in parallel. In this paper, efficiency of a corridor fire simulation on a HPC computer cluster is discussed. The parallel MPI version of Fire Dynamics Simulator is used for testing efficiency of selected strategies of allocation of computational resources of the cluster using a greater number of computational cores. Simulation results indicate that if the number of cores used is not equal to a multiple of the total number of cluster node cores there are allocation strategies which provide more efficient calculations.

Development of a parallel FE simulator for modeling the whole trans-scale failure process of rock from meso- to engineering-scale

NASA Astrophysics Data System (ADS)

Li, Gen; Tang, Chun-An; Liang, Zheng-Zhao

2017-01-01

Multi-scale high-resolution modeling of rock failure process is a powerful means in modern rock mechanics studies to reveal the complex failure mechanism and to evaluate engineering risks. However, multi-scale continuous modeling of rock, from deformation, damage to failure, has raised high requirements on the design, implementation scheme and computation capacity of the numerical software system. This study is aimed at developing the parallel finite element procedure, a parallel rock failure process analysis (RFPA) simulator that is capable of modeling the whole trans-scale failure process of rock. Based on the statistical meso-damage mechanical method, the RFPA simulator is able to construct heterogeneous rock models with multiple mechanical properties, deal with and represent the trans-scale propagation of cracks, in which the stress and strain fields are solved for the damage evolution analysis of representative volume element by the parallel finite element method (FEM) solver. This paper describes the theoretical basis of the approach and provides the details of the parallel implementation on a Windows - Linux interactive platform. A numerical model is built to test the parallel performance of FEM solver. Numerical simulations are then carried out on a laboratory-scale uniaxial compression test, and field-scale net fracture spacing and engineering-scale rock slope examples, respectively. The simulation results indicate that relatively high speedup and computation efficiency can be achieved by the parallel FEM solver with a reasonable boot process. In laboratory-scale simulation, the well-known physical phenomena, such as the macroscopic fracture pattern and stress-strain responses, can be reproduced. In field-scale simulation, the formation process of net fracture spacing from initiation, propagation to saturation can be revealed completely. In engineering-scale simulation, the whole progressive failure process of the rock slope can be well modeled. It is shown that the parallel FE simulator developed in this study is an efficient tool for modeling the whole trans-scale failure process of rock from meso- to engineering-scale.

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

A hybrid genetic-simulated annealing algorithm for the location-inventory-routing problem considering returns under e-supply chain environment.

PubMed

Li, Yanhui; Guo, Hao; Wang, Lin; Fu, Jing

2013-01-01

Facility location, inventory control, and vehicle routes scheduling are critical and highly related problems in the design of logistics system for e-business. Meanwhile, the return ratio in Internet sales was significantly higher than in the traditional business. Many of returned merchandise have no quality defects, which can reenter sales channels just after a simple repackaging process. Focusing on the existing problem in e-commerce logistics system, we formulate a location-inventory-routing problem model with no quality defects returns. To solve this NP-hard problem, an effective hybrid genetic simulated annealing algorithm (HGSAA) is proposed. Results of numerical examples show that HGSAA outperforms GA on computing time, optimal solution, and computing stability. The proposed model is very useful to help managers make the right decisions under e-supply chain environment.

Memoryless cooperative graph search based on the simulated annealing algorithm

NASA Astrophysics Data System (ADS)

Hou, Jian; Yan, Gang-Feng; Fan, Zhen

2011-04-01

We have studied the problem of reaching a globally optimal segment for a graph-like environment with a single or a group of autonomous mobile agents. Firstly, two efficient simulated-annealing-like algorithms are given for a single agent to solve the problem in a partially known environment and an unknown environment, respectively. It shows that under both proposed control strategies, the agent will eventually converge to a globally optimal segment with probability 1. Secondly, we use multi-agent searching to simultaneously reduce the computation complexity and accelerate convergence based on the algorithms we have given for a single agent. By exploiting graph partition, a gossip-consensus method based scheme is presented to update the key parameter—radius of the graph, ensuring that the agents spend much less time finding a globally optimal segment.

Optimization of seasonal ARIMA models using differential evolution - simulated annealing (DESA) algorithm in forecasting dengue cases in Baguio City

NASA Astrophysics Data System (ADS)

Addawe, Rizavel C.; Addawe, Joel M.; Magadia, Joselito C.

2016-10-01

Accurate forecasting of dengue cases would significantly improve epidemic prevention and control capabilities. This paper attempts to provide useful models in forecasting dengue epidemic specific to the young and adult population of Baguio City. To capture the seasonal variations in dengue incidence, this paper develops a robust modeling approach to identify and estimate seasonal autoregressive integrated moving average (SARIMA) models in the presence of additive outliers. Since the least squares estimators are not robust in the presence of outliers, we suggest a robust estimation based on winsorized and reweighted least squares estimators. A hybrid algorithm, Differential Evolution - Simulated Annealing (DESA), is used to identify and estimate the parameters of the optimal SARIMA model. The method is applied to the monthly reported dengue cases in Baguio City, Philippines.

A simulated annealing approach for redesigning a warehouse network problem

NASA Astrophysics Data System (ADS)

Khairuddin, Rozieana; Marlizawati Zainuddin, Zaitul; Jiun, Gan Jia

2017-09-01

Now a day, several companies consider downsizing their distribution networks in ways that involve consolidation or phase-out of some of their current warehousing facilities due to the increasing competition, mounting cost pressure and taking advantage on the economies of scale. Consequently, the changes on economic situation after a certain period of time require an adjustment on the network model in order to get the optimal cost under the current economic conditions. This paper aimed to develop a mixed-integer linear programming model for a two-echelon warehouse network redesign problem with capacitated plant and uncapacitated warehouses. The main contribution of this study is considering capacity constraint for existing warehouses. A Simulated Annealing algorithm is proposed to tackle with the proposed model. The numerical solution showed the model and method of solution proposed was practical.

Ranking of Prokaryotic Genomes Based on Maximization of Sortedness of Gene Lengths

PubMed Central

Bolshoy, A; Salih, B; Cohen, I; Tatarinova, T

2014-01-01

How variations of gene lengths (some genes become longer than their predecessors, while other genes become shorter and the sizes of these factions are randomly different from organism to organism) depend on organismal evolution and adaptation is still an open question. We propose to rank the genomes according to lengths of their genes, and then find association between the genome rank and variousproperties, such as growth temperature, nucleotide composition, and pathogenicity. This approach reveals evolutionary driving factors. The main purpose of this study is to test effectiveness and robustness of several ranking methods. The selected method of evaluation is measuring of overall sortedness of the data. We have demonstrated that all considered methods give consistent results and Bubble Sort and Simulated Annealing achieve the highest sortedness. Also, Bubble Sort is considerably faster than the Simulated Annealing method. PMID:26146586

Ranking of Prokaryotic Genomes Based on Maximization of Sortedness of Gene Lengths.

PubMed

Bolshoy, A; Salih, B; Cohen, I; Tatarinova, T

How variations of gene lengths (some genes become longer than their predecessors, while other genes become shorter and the sizes of these factions are randomly different from organism to organism) depend on organismal evolution and adaptation is still an open question. We propose to rank the genomes according to lengths of their genes, and then find association between the genome rank and variousproperties, such as growth temperature, nucleotide composition, and pathogenicity. This approach reveals evolutionary driving factors. The main purpose of this study is to test effectiveness and robustness of several ranking methods. The selected method of evaluation is measuring of overall sortedness of the data. We have demonstrated that all considered methods give consistent results and Bubble Sort and Simulated Annealing achieve the highest sortedness. Also, Bubble Sort is considerably faster than the Simulated Annealing method.

Simulated Annealing Based Hybrid Forecast for Improving Daily Municipal Solid Waste Generation Prediction

PubMed Central

Song, Jingwei; He, Jiaying; Zhu, Menghua; Tan, Debao; Zhang, Yu; Ye, Song; Shen, Dingtao; Zou, Pengfei

2014-01-01

A simulated annealing (SA) based variable weighted forecast model is proposed to combine and weigh local chaotic model, artificial neural network (ANN), and partial least square support vector machine (PLS-SVM) to build a more accurate forecast model. The hybrid model was built and multistep ahead prediction ability was tested based on daily MSW generation data from Seattle, Washington, the United States. The hybrid forecast model was proved to produce more accurate and reliable results and to degrade less in longer predictions than three individual models. The average one-week step ahead prediction has been raised from 11.21% (chaotic model), 12.93% (ANN), and 12.94% (PLS-SVM) to 9.38%. Five-week average has been raised from 13.02% (chaotic model), 15.69% (ANN), and 15.92% (PLS-SVM) to 11.27%. PMID:25301508

GOSA, a simulated annealing-based program for global optimization of nonlinear problems, also reveals transyears

PubMed Central

Czaplicki, Jerzy; Cornélissen, Germaine; Halberg, Franz

2009-01-01

Summary Transyears in biology have been documented thus far by the extended cosinor approach, including linear-nonlinear rhythmometry. We here confirm the existence of transyears by simulated annealing, a method originally developed for a much broader use, but described and introduced herein for validating its application to time series. The method is illustrated both on an artificial test case with known components and on biological data. We provide a table comparing results by the two methods and trust that the procedure will serve the budding sciences of chronobiology (the study of mechanisms underlying biological time structure), chronomics (the mapping of time structures in and around us), and chronobioethics, using the foregoing disciplines to add to concern for illnesses of individuals, and to budding focus on diseases of nations and civilizations. PMID:20414480

Scheduling Earth Observing Satellites with Evolutionary Algorithms

NASA Technical Reports Server (NTRS)

Globus, Al; Crawford, James; Lohn, Jason; Pryor, Anna

2003-01-01

We hypothesize that evolutionary algorithms can effectively schedule coordinated fleets of Earth observing satellites. The constraints are complex and the bottlenecks are not well understood, a condition where evolutionary algorithms are often effective. This is, in part, because evolutionary algorithms require only that one can represent solutions, modify solutions, and evaluate solution fitness. To test the hypothesis we have developed a representative set of problems, produced optimization software (in Java) to solve them, and run experiments comparing techniques. This paper presents initial results of a comparison of several evolutionary and other optimization techniques; namely the genetic algorithm, simulated annealing, squeaky wheel optimization, and stochastic hill climbing. We also compare separate satellite vs. integrated scheduling of a two satellite constellation. While the results are not definitive, tests to date suggest that simulated annealing is the best search technique and integrated scheduling is superior.

Study of crystallization mechanisms of Fe nanoparticle

NASA Astrophysics Data System (ADS)

Kien, P. H.; Trang, G. T. T.; Hung, P. K.

2017-06-01

In this paper, the nanoparticle (NP) Fe was investigated by means of molecular dynamics simulation. The crystallization mechanism was studied through the time evolution of crystal cluster and potential energies of different atom types. The simulation shows that the NP was crystallized into bcc crystal structure when it was annealed at 900 K for long times. At early stage of the annealing, small nuclei form in different places of NP and dissolve for short times. After long times some nuclei form and gather nearby which create the stable clusters in the core of NP. After that the crystal clusters grow in the direction to cover the core and then to spread into the surface of NP. Analyzing the energies of different type atoms, we found that the crystal growth is originated from specific atomic arrangement in the boundary region of crystal clusters.

Program For Parallel Discrete-Event Simulation

NASA Technical Reports Server (NTRS)

Beckman, Brian C.; Blume, Leo R.; Geiselman, John S.; Presley, Matthew T.; Wedel, John J., Jr.; Bellenot, Steven F.; Diloreto, Michael; Hontalas, Philip J.; Reiher, Peter L.; Weiland, Frederick P.

1991-01-01

User does not have to add any special logic to aid in synchronization. Time Warp Operating System (TWOS) computer program is special-purpose operating system designed to support parallel discrete-event simulation. Complete implementation of Time Warp mechanism. Supports only simulations and other computations designed for virtual time. Time Warp Simulator (TWSIM) subdirectory contains sequential simulation engine interface-compatible with TWOS. TWOS and TWSIM written in, and support simulations in, C programming language.

Shape optimization of electrostatically driven microcantilevers using simulated annealing to enhance static travel range

NASA Astrophysics Data System (ADS)

Trivedi, R. R.; Joglekar, M. M.; Shimpi, R. P.; Pawaskar, D. N.

2013-12-01

The objective of this paper is to present a systematic development of the generic shape optimization of elec- trostatically actuated microcantilever beams for extending their static travel range. Electrostatic actuators are widely used in micro electro mechanical system (MEMS) devices because of low power density and ease of fab- rication. However, their useful travel range is often restricted by a phenomenon known as pull-in instability. The Rayleigh- Ritz energy method is used for computation of pull-in parameters which includes electrostatic potential and fringing field effect. Appropriate width function and linear thickness functions are employed along the length of the non-prismatic beam to achieve enhanced travel range. Parameters used for varying the thick- ness and width functions are optimized using simulated annealing with pattern search method towards the end to refine the results. Appropriate penalties are imposed on the violation of volume, width, thickness and area constraints. Nine test cases are considered for demonstration of the said optimization method. Our results indicate that around 26% increase in the travel range of a non-prismatic beam can be achieved after optimiza- tion compared to that in a prismatic beam having the same volume. Our results also show an improvement in the pull-in displacement of around 5% compared to that of a variable width constant thickness actuator. We show that simulated annealing is an effective and flexible method to carry out design optimization of structural elements under electrostatic loading.

Xyce

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

Thomquist, Heidi K.; Fixel, Deborah A.; Fett, David Brian

The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.

Evaluation of the Mechanism of the Gold Cluster Growth during Heating of the Composite Gold-Polytetrafluoroethylene Thin Film.

PubMed

Grytsenko, Konstantin; Lozovski, Valeri; Strilchuk, Galyna; Schrader, Sigurd

2012-11-07

Nanocomposite films consisting of gold inclusions in the polytetrafluoroethylene (PTFE) matrix were obtained by thermal vacuum deposition. Annealing of the obtained films with different temperatures was used to measure varying of film morphologies. The dependence of optical properties of the films on their morphology was studied. It was established that absorption and profile of the nanocomposite film obtained by thermal vacuum deposition can be changed with annealing owing to the fact that different annealing temperatures lead to different average particle sizes. A method to calculate the optical properties of nanocomposite thin films with inclusions of different sizes was proposed. Thus, comparison of experimental optical spectra with the spectra obtained during the simulation enables estimating average sizes of inclusions. The calculations give the possibility of understanding morphological changes in the structures.

High-temperature annealing of proton irradiated beryllium – A dilatometry-based study

DOE PAGES

Simos, Nikolaos; Elbakhshwan, Mohamed; Zhong, Zhong; ...

2016-04-07

S—200 F grade beryllium has been irradiated with 160 MeV protons up to 1.2 10 20 cm –2 peak fluence and irradiation temperatures in the range of 100–200 °C. To address the effect of proton irradiation on dimensional stability, an important parameter in its consideration in fusion reactor applications, and to simulate high temperature irradiation conditions, multi-stage annealing using high precision dilatometry to temperatures up to 740 °C were conducted in air. X-ray diffraction studies were also performed to compliment the macroscopic thermal study and offer a microscopic view of the irradiation effects on the crystal lattice. The primary objectivemore » was to qualify the competing dimensional change processes occurring at elevated temperatures namely manufacturing defect annealing, lattice parameter recovery, transmutation 4He and 3H diffusion and swelling and oxidation kinetics. Further, quantification of the effect of irradiation dose and annealing temperature and duration on dimensional changes is sought. Here, the study revealed the presence of manufacturing porosity in the beryllium grade, the oxidation acceleration effect of irradiation including the discontinuous character of oxidation advancement, the effect of annealing duration on the recovery of lattice parameters recovery and the triggering temperature for transmutation gas diffusion leading to swelling.« less

Tutorial: Parallel Computing of Simulation Models for Risk Analysis.

PubMed

Reilly, Allison C; Staid, Andrea; Gao, Michael; Guikema, Seth D

2016-10-01

Simulation models are widely used in risk analysis to study the effects of uncertainties on outcomes of interest in complex problems. Often, these models are computationally complex and time consuming to run. This latter point may be at odds with time-sensitive evaluations or may limit the number of parameters that are considered. In this article, we give an introductory tutorial focused on parallelizing simulation code to better leverage modern computing hardware, enabling risk analysts to better utilize simulation-based methods for quantifying uncertainty in practice. This article is aimed primarily at risk analysts who use simulation methods but do not yet utilize parallelization to decrease the computational burden of these models. The discussion is focused on conceptual aspects of embarrassingly parallel computer code and software considerations. Two complementary examples are shown using the languages MATLAB and R. A brief discussion of hardware considerations is located in the Appendix. © 2016 Society for Risk Analysis.

Impact of He and H relative depth distributions on the result of sequential He+ and H+ ion implantation and annealing in silicon

NASA Astrophysics Data System (ADS)

Cherkashin, N.; Daghbouj, N.; Seine, G.; Claverie, A.

2018-04-01

Sequential He++H+ ion implantation, being more effective than the sole implantation of H+ or He+, is used by many to transfer thin layers of silicon onto different substrates. However, due to the poor understanding of the basic mechanisms involved in such a process, the implantation parameters to be used for the efficient delamination of a superficial layer are still subject to debate. In this work, by using various experimental techniques, we have studied the influence of the He and H relative depth-distributions imposed by the ion energies onto the result of the sequential implantation and annealing of the same fluence of He and H ions. Analyzing the characteristics of the blister populations observed after annealing and deducing the composition of the gas they contain from FEM simulations, we show that the trapping efficiency of He atoms in platelets and blisters during annealing depends on the behavior of the vacancies generated by the two implants within the H-rich region before and after annealing. Maximum efficiency of the sequential ion implantation is obtained when the H-rich region is able to trap all implanted He ions, while the vacancies it generated are not available to favor the formation of V-rich complexes after implantation then He-filled nano-bubbles after annealing. A technological option is to implant He+ ions first at such an energy that the damage it generates is located on the deeper side of the H profile.

Molecular dynamics study on splitting of hydrogen-implanted silicon in Smart-Cut® technology

NASA Astrophysics Data System (ADS)

Bing, Wang; Bin, Gu; Rongying, Pan; Sijia, Zhang; Jianhua, Shen

2015-03-01

Defect evolution in a single crystal silicon which is implanted with hydrogen atoms and then annealed is investigated in the present paper by means of molecular dynamics simulation. By introducing defect density based on statistical average, this work aims to quantitatively examine defect nucleation and growth at nanoscale during annealing in Smart-Cut® technology. Research focus is put on the effects of the implantation energy, hydrogen implantation dose and annealing temperature on defect density in the statistical region. It is found that most defects nucleate and grow at the annealing stage, and that defect density increases with the increase of the annealing temperature and the decrease of the hydrogen implantation dose. In addition, the enhancement and the impediment effects of stress field on defect density in the annealing process are discussed. Project supported by the National Natural Science Foundation of China (No. 11372261), the Excellent Young Scientists Supporting Project of Science and Technology Department of Sichuan Province (No. 2013JQ0030), the Supporting Project of Department of Education of Sichuan Province (No. 2014zd3132), the Opening Project of Key Laboratory of Testing Technology for Manufacturing Process, Southwest University of Science and Technology-Ministry of Education (No. 12zxzk02), the Fund of Doctoral Research of Southwest University of Science and Technology (No. 12zx7106), and the Postgraduate Innovation Fund Project of Southwest University of Science and Technology (No. 14ycxjj0121).

Real-time electron dynamics for massively parallel excited-state simulations

NASA Astrophysics Data System (ADS)

Andrade, Xavier

The simulation of the real-time dynamics of electrons, based on time dependent density functional theory (TDDFT), is a powerful approach to study electronic excited states in molecular and crystalline systems. What makes the method attractive is its flexibility to simulate different kinds of phenomena beyond the linear-response regime, including strongly-perturbed electronic systems and non-adiabatic electron-ion dynamics. Electron-dynamics simulations are also attractive from a computational point of view. They can run efficiently on massively parallel architectures due to the low communication requirements. Our implementations of electron dynamics, based on the codes Octopus (real-space) and Qball (plane-waves), allow us to simulate systems composed of thousands of atoms and to obtain good parallel scaling up to 1.6 million processor cores. Due to the versatility of real-time electron dynamics and its parallel performance, we expect it to become the method of choice to apply the capabilities of exascale supercomputers for the simulation of electronic excited states.

Maximum-Entropy Inference with a Programmable Annealer

PubMed Central

Chancellor, Nicholas; Szoke, Szilard; Vinci, Walter; Aeppli, Gabriel; Warburton, Paul A.

2016-01-01

Optimisation problems typically involve finding the ground state (i.e. the minimum energy configuration) of a cost function with respect to many variables. If the variables are corrupted by noise then this maximises the likelihood that the solution is correct. The maximum entropy solution on the other hand takes the form of a Boltzmann distribution over the ground and excited states of the cost function to correct for noise. Here we use a programmable annealer for the information decoding problem which we simulate as a random Ising model in a field. We show experimentally that finite temperature maximum entropy decoding can give slightly better bit-error-rates than the maximum likelihood approach, confirming that useful information can be extracted from the excited states of the annealer. Furthermore we introduce a bit-by-bit analytical method which is agnostic to the specific application and use it to show that the annealer samples from a highly Boltzmann-like distribution. Machines of this kind are therefore candidates for use in a variety of machine learning applications which exploit maximum entropy inference, including language processing and image recognition. PMID:26936311

Heart murmur detection based on wavelet transformation and a synergy between artificial neural network and modified neighbor annealing methods.

PubMed

Eslamizadeh, Gholamhossein; Barati, Ramin

2017-05-01

Early recognition of heart disease plays a vital role in saving lives. Heart murmurs are one of the common heart problems. In this study, Artificial Neural Network (ANN) is trained with Modified Neighbor Annealing (MNA) to classify heart cycles into normal and murmur classes. Heart cycles are separated from heart sounds using wavelet transformer. The network inputs are features extracted from individual heart cycles, and two classification outputs. Classification accuracy of the proposed model is compared with five multilayer perceptron trained with Levenberg-Marquardt, Extreme-learning-machine, back-propagation, simulated-annealing, and neighbor-annealing algorithms. It is also compared with a Self-Organizing Map (SOM) ANN. The proposed model is trained and tested using real heart sounds available in the Pascal database to show the applicability of the proposed scheme. Also, a device to record real heart sounds has been developed and used for comparison purposes too. Based on the results of this study, MNA can be used to produce considerable results as a heart cycle classifier. Copyright © 2017 Elsevier B.V. All rights reserved.

Reversible Parallel Discrete-Event Execution of Large-scale Epidemic Outbreak Models

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

Perumalla, Kalyan S; Seal, Sudip K

2010-01-01

The spatial scale, runtime speed and behavioral detail of epidemic outbreak simulations together require the use of large-scale parallel processing. In this paper, an optimistic parallel discrete event execution of a reaction-diffusion simulation model of epidemic outbreaks is presented, with an implementation over themore » $$\\mu$$sik simulator. Rollback support is achieved with the development of a novel reversible model that combines reverse computation with a small amount of incremental state saving. Parallel speedup and other runtime performance metrics of the simulation are tested on a small (8,192-core) Blue Gene / P system, while scalability is demonstrated on 65,536 cores of a large Cray XT5 system. Scenarios representing large population sizes (up to several hundred million individuals in the largest case) are exercised.« less

SU-F-BRD-13: Quantum Annealing Applied to IMRT Beamlet Intensity Optimization

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

Nazareth, D; Spaans, J

Purpose: We report on the first application of quantum annealing (QA) to the process of beamlet intensity optimization for IMRT. QA is a new technology, which employs novel hardware and software techniques to address various discrete optimization problems in many fields. Methods: We apply the D-Wave Inc. proprietary hardware, which natively exploits quantum mechanical effects for improved optimization. The new QA algorithm, running on this hardware, is most similar to simulated annealing, but relies on natural processes to directly minimize the free energy of a system. A simple quantum system is slowly evolved into a classical system, representing the objectivemore » function. To apply QA to IMRT-type optimization, two prostate cases were considered. A reduced number of beamlets were employed, due to the current QA hardware limitation of ∼500 binary variables. The beamlet dose matrices were computed using CERR, and an objective function was defined based on typical clinical constraints, including dose-volume objectives. The objective function was discretized, and the QA method was compared to two standard optimization Methods: simulated annealing and Tabu search, run on a conventional computing cluster. Results: Based on several runs, the average final objective function value achieved by the QA was 16.9 for the first patient, compared with 10.0 for Tabu and 6.7 for the SA. For the second patient, the values were 70.7 for the QA, 120.0 for Tabu, and 22.9 for the SA. The QA algorithm required 27–38% of the time required by the other two methods. Conclusion: In terms of objective function value, the QA performance was similar to Tabu but less effective than the SA. However, its speed was 3–4 times faster than the other two methods. This initial experiment suggests that QA-based heuristics may offer significant speedup over conventional clinical optimization methods, as quantum annealing hardware scales to larger sizes.« less

Tools for Material Design and Selection

NASA Astrophysics Data System (ADS)

Wehage, Kristopher

The present thesis focuses on applications of numerical methods to create tools for material characterization, design and selection. The tools generated in this work incorporate a variety of programming concepts, from digital image analysis, geometry, optimization, and parallel programming to data-mining, databases and web design. The first portion of the thesis focuses on methods for characterizing clustering in bimodal 5083 Aluminum alloys created by cryomilling and powder metallurgy. The bimodal samples analyzed in the present work contain a mixture of a coarse grain phase, with a grain size on the order of several microns, and an ultra-fine grain phase, with a grain size on the order of 200 nm. The mixing of the two phases is not homogeneous and clustering is observed. To investigate clustering in these bimodal materials, various microstructures were created experimentally by conventional cryomilling, Hot Isostatic Pressing (HIP), Extrusion, Dual-Mode Dynamic Forging (DMDF) and a new 'Gradient' cryomilling process. Two techniques for quantitative clustering analysis are presented, formulated and implemented. The first technique, the Area Disorder function, provides a metric of the quality of coarse grain dispersion in an ultra-fine grain matrix and the second technique, the Two-Point Correlation function, provides a metric of long and short range spatial arrangements of the two phases, as well as an indication of the mean feature size in any direction. The two techniques are implemented on digital images created by Scanning Electron Microscopy (SEM) and Electron Backscatter Detection (EBSD) of the microstructures. To investigate structure--property relationships through modeling and simulation, strategies for generating synthetic microstructures are discussed and a computer program that generates randomized microstructures with desired configurations of clustering described by the Area Disorder Function is formulated and presented. In the computer program, two-dimensional microstructures are generated by Random Sequential Adsorption (RSA) of voxelized ellipses representing the coarse grain phase. A simulated annealing algorithm is used to geometrically optimize the placement of the ellipses in the model to achieve varying user-defined configurations of spatial arrangement of the coarse grains. During the simulated annealing process, the ellipses are allowed to overlap up to a specified threshold, allowing triple junctions to form in the model. Once the simulated annealing process is complete, the remaining space is populated by smaller ellipses representing the ultra-fine grain phase. Uniform random orientations are assigned to the grains. The program generates text files that can be imported in to Crystal Plasticity Finite Element Analysis Software for stress analysis. Finally, numerical methods and programming are applied to current issues in green engineering and hazard assessment. To understand hazards associated with materials and select safer alternatives, engineers and designers need access to up-to-date hazard information. However, hazard information comes from many disparate sources and aggregating, interpreting and taking action on the wealth of data is not trivial. In light of these challenges, a Framework for Automated Hazard Assessment based on the GreenScreen list translator is presented. The framework consists of a computer program that automatically extracts data from the GHS-Japan hazard database, loads the data into a machine-readable JSON format, transforms the JSON document in to a GreenScreen JSON document using the GreenScreen List Translator v1.2 and performs GreenScreen Benchmark scoring on the material. The GreenScreen JSON documents are then uploaded to a document storage system to allow human operators to search for, modify or add additional hazard information via a web interface.

Investigating the evolution of local structure around Er and Yb in ZnO:Er and ZnO:Er, Yb on annealing using X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Anjana, R.; Jayaraj, M. K.; Yadav, A. K.; Jha, S. N.; Bhattacharyya, D.

2018-04-01

The local structure around Er and Yb centre in ZnO favouring upconversion luminescence was studied using EXAFS (Extended X-ray absorption fine structure spectroscopy). Due to the ionic radii difference between Zn and Er, Yb ions, the dopants cannot replace Zn in the ZnO lattice properly. Er2O3 and Yb2O3 impurity phases are formed at the grain boundaries of ZnO. It is found that the local structure around the Er centre in ZnO is modified on annealing in air. The symmetry around both erbium and ytterbium reduces with increase in annealing temperature. Symmetry reduction will favour the intra-4f transition and the energy transitions causing upconversion luminescence. By fitting the EXAFS data with theoretically simulated data, it is found that the Er centre forms a local structure similar to C4ν symmetry which is a distorted octahedron. On annealing the sample to 1200 °C, all the erbium centres are transformed to C4ν symmetry causing enhanced upconversion emission. Yb centre has also been modified on annealing. The decrease in co-ordination number with annealing temperature will decrease the symmetry and increase the near infrared absorption cross section. The decrease in symmetry around both the erbium and ytterbium centre and formation of C4ν symmetry around Er centre is the reason behind the activation of upconversion luminescence with high temperature annealing in both Er doped and Er, Yb co-doped ZnO samples. The study will be useful for the synthesis of high efficiency upconversion materials.

Thermal annealing response following irradiation of a CMOS imager for the JUICE JANUS instrument

NASA Astrophysics Data System (ADS)

Lofthouse-Smith, D.-D.; Soman, M. R.; Allanwood, E. A. H.; Stefanov, K. D.; Holland, A. D.; Leese, M.; Turne, P.

2018-03-01

ESA's JUICE (JUpiter ICy moon Explorer) spacecraft is an L-class mission destined for the Jovian system in 2030. Its primary goals are to investigate the conditions for planetary formation and the emergence of life, and how does the solar system work. The JANUS camera, an instrument on JUICE, uses a 4T back illuminated CMOS image sensor, the CIS115 designed by Teledyne e2v. JANUS imager test campaigns are studying the CIS115 following exposure to gammas, protons, electrons and heavy ions, simulating the harsh radiation environment present in the Jovian system. The degradation of 4T CMOS device performance following proton fluences is being studied, as well as the effectiveness of thermal annealing to reverse radiation damage. One key parameter for the JANUS mission is the Dark current of the CIS115, which has been shown to degrade in previous radiation campaigns. A thermal anneal of the CIS115 has been used to accelerate any annealing following the irradiation as well as to study the evolution of any performance characteristics. CIS115s have been irradiated to double the expected End of Life (EOL) levels for displacement damage radiation (2×1010 protons, 10 MeV equivalent). Following this, devices have undergone a thermal anneal cycle at 100oC for 168 hours to reveal the extent to which CIS115 recovers pre-irradiation performance. Dark current activation energy analysis following proton fluence gives information on trap species present in the device and how effective anneal is at removing these trap species. Thermal anneal shows no quantifiable change in the activation energy of the dark current following irradiation.

Modelling and simulation of parallel triangular triple quantum dots (TTQD) by using SIMON 2.0

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

Fathany, Maulana Yusuf, E-mail: myfathany@gmail.com; Fuada, Syifaul, E-mail: fsyifaul@gmail.com; Lawu, Braham Lawas, E-mail: bram-labs@rocketmail.com

2016-04-19

This research presents analysis of modeling on Parallel Triple Quantum Dots (TQD) by using SIMON (SIMulation Of Nano-structures). Single Electron Transistor (SET) is used as the basic concept of modeling. We design the structure of Parallel TQD by metal material with triangular geometry model, it is called by Triangular Triple Quantum Dots (TTQD). We simulate it with several scenarios using different parameters; such as different value of capacitance, various gate voltage, and different thermal condition.

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 parallel finite element simulator for ion transport through three-dimensional ion channel systems.

PubMed

Tu, Bin; Chen, Minxin; Xie, Yan; Zhang, Linbo; Eisenberg, Bob; Lu, Benzhuo

2013-09-15

A parallel finite element simulator, ichannel, is developed for ion transport through three-dimensional ion channel systems that consist of protein and membrane. The coordinates of heavy atoms of the protein are taken from the Protein Data Bank and the membrane is represented as a slab. The simulator contains two components: a parallel adaptive finite element solver for a set of Poisson-Nernst-Planck (PNP) equations that describe the electrodiffusion process of ion transport, and a mesh generation tool chain for ion channel systems, which is an essential component for the finite element computations. The finite element method has advantages in modeling irregular geometries and complex boundary conditions. We have built a tool chain to get the surface and volume mesh for ion channel systems, which consists of a set of mesh generation tools. The adaptive finite element solver in our simulator is implemented using the parallel adaptive finite element package Parallel Hierarchical Grid (PHG) developed by one of the authors, which provides the capability of doing large scale parallel computations with high parallel efficiency and the flexibility of choosing high order elements to achieve high order accuracy. The simulator is applied to a real transmembrane protein, the gramicidin A (gA) channel protein, to calculate the electrostatic potential, ion concentrations and I - V curve, with which both primitive and transformed PNP equations are studied and their numerical performances are compared. To further validate the method, we also apply the simulator to two other ion channel systems, the voltage dependent anion channel (VDAC) and α-Hemolysin (α-HL). The simulation results agree well with Brownian dynamics (BD) simulation results and experimental results. Moreover, because ionic finite size effects can be included in PNP model now, we also perform simulations using a size-modified PNP (SMPNP) model on VDAC and α-HL. It is shown that the size effects in SMPNP can effectively lead to reduced current in the channel, and the results are closer to BD simulation results. Copyright © 2013 Wiley Periodicals, Inc.

Development of Simulation Methods in the Gibbs Ensemble to Predict Polymer-Solvent Phase Equilibria

NASA Astrophysics Data System (ADS)

Gartner, Thomas; Epps, Thomas; Jayaraman, Arthi

Solvent vapor annealing (SVA) of polymer thin films is a promising method for post-deposition polymer film morphology control. The large number of important parameters relevant to SVA (polymer, solvent, and substrate chemistries, incoming film condition, annealing and solvent evaporation conditions) makes systematic experimental study of SVA a time-consuming endeavor, motivating the application of simulation and theory to the SVA system to provide both mechanistic insight and scans of this wide parameter space. However, to rigorously treat the phase equilibrium between polymer film and solvent vapor while still probing the dynamics of SVA, new simulation methods must be developed. In this presentation, we compare two methods to study polymer-solvent phase equilibrium-Gibbs Ensemble Molecular Dynamics (GEMD) and Hybrid Monte Carlo/Molecular Dynamics (Hybrid MC/MD). Liquid-vapor equilibrium results are presented for the Lennard Jones fluid and for coarse-grained polymer-solvent systems relevant to SVA. We found that the Hybrid MC/MD method is more stable and consistent than GEMD, but GEMD has significant advantages in computational efficiency. We propose that Hybrid MC/MD simulations be used for unfamiliar systems in certain choice conditions, followed by much faster GEMD simulations to map out the remainder of the phase window.

Gibbs Ensemble Simulations of the Solvent Swelling of Polymer Films

NASA Astrophysics Data System (ADS)

Gartner, Thomas; Epps, Thomas, III; Jayaraman, Arthi

Solvent vapor annealing (SVA) is a useful technique to tune the morphology of block polymer, polymer blend, and polymer nanocomposite films. Despite SVA's utility, standardized SVA protocols have not been established, partly due to a lack of fundamental knowledge regarding the interplay between the polymer(s), solvent, substrate, and free-surface during solvent annealing and evaporation. An understanding of how to tune polymer film properties in a controllable manner through SVA processes is needed. Herein, the thermodynamic implications of the presence of solvent in the swollen polymer film is explored through two alternative Gibbs ensemble simulation methods that we have developed and extended: Gibbs ensemble molecular dynamics (GEMD) and hybrid Monte Carlo (MC)/molecular dynamics (MD). In this poster, we will describe these simulation methods and demonstrate their application to polystyrene films swollen by toluene and n-hexane. Polymer film swelling experiments, Gibbs ensemble molecular simulations, and polymer reference interaction site model (PRISM) theory are combined to calculate an effective Flory-Huggins χ (χeff) for polymer-solvent mixtures. The effects of solvent chemistry, solvent content, polymer molecular weight, and polymer architecture on χeff are examined, providing a platform to control and understand the thermodynamics of polymer film swelling.

Applications of New Surrogate Global Optimization Algorithms including Efficient Synchronous and Asynchronous Parallelism for Calibration of Expensive Nonlinear Geophysical Simulation Models.

NASA Astrophysics Data System (ADS)

Shoemaker, C. A.; Pang, M.; Akhtar, T.; Bindel, D.

2016-12-01

New parallel surrogate global optimization algorithms are developed and applied to objective functions that are expensive simulations (possibly with multiple local minima). The algorithms can be applied to most geophysical simulations, including those with nonlinear partial differential equations. The optimization does not require simulations be parallelized. Asynchronous (and synchronous) parallel execution is available in the optimization toolbox "pySOT". The parallel algorithms are modified from serial to eliminate fine grained parallelism. The optimization is computed with open source software pySOT, a Surrogate Global Optimization Toolbox that allows user to pick the type of surrogate (or ensembles), the search procedure on surrogate, and the type of parallelism (synchronous or asynchronous). pySOT also allows the user to develop new algorithms by modifying parts of the code. In the applications here, the objective function takes up to 30 minutes for one simulation, and serial optimization can take over 200 hours. Results from Yellowstone (NSF) and NCSS (Singapore) supercomputers are given for groundwater contaminant hydrology simulations with applications to model parameter estimation and decontamination management. All results are compared with alternatives. The first results are for optimization of pumping at many wells to reduce cost for decontamination of groundwater at a superfund site. The optimization runs with up to 128 processors. Superlinear speed up is obtained for up to 16 processors, and efficiency with 64 processors is over 80%. Each evaluation of the objective function requires the solution of nonlinear partial differential equations to describe the impact of spatially distributed pumping and model parameters on model predictions for the spatial and temporal distribution of groundwater contaminants. The second application uses an asynchronous parallel global optimization for groundwater quality model calibration. The time for a single objective function evaluation varies unpredictably, so efficiency is improved with asynchronous parallel calculations to improve load balancing. The third application (done at NCSS) incorporates new global surrogate multi-objective parallel search algorithms into pySOT and applies it to a large watershed calibration problem.

Exploring the Ability of a Coarse-grained Potential to Describe the Stress-strain Response of Glassy Polystyrene

DTIC Science & Technology

2012-10-01

using the open-source code Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) (http://lammps.sandia.gov) (23). The commercial...parameters are proprietary and cannot be ported to the LAMMPS 4 simulation code. In our molecular dynamics simulations at the atomistic resolution, we...IBI iterative Boltzmann inversion LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator MAPS Materials Processes and Simulations MS

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.

Efficient Optimization of Low-Thrust Spacecraft Trajectories

NASA Technical Reports Server (NTRS)

Lee, Seungwon; Fink, Wolfgang; Russell, Ryan; Terrile, Richard; Petropoulos, Anastassios; vonAllmen, Paul

2007-01-01

A paper describes a computationally efficient method of optimizing trajectories of spacecraft driven by propulsion systems that generate low thrusts and, hence, must be operated for long times. A common goal in trajectory-optimization problems is to find minimum-time, minimum-fuel, or Pareto-optimal trajectories (here, Pareto-optimality signifies that no other solutions are superior with respect to both flight time and fuel consumption). The present method utilizes genetic and simulated-annealing algorithms to search for globally Pareto-optimal solutions. These algorithms are implemented in parallel form to reduce computation time. These algorithms are coupled with either of two traditional trajectory- design approaches called "direct" and "indirect." In the direct approach, thrust control is discretized in either arc time or arc length, and the resulting discrete thrust vectors are optimized. The indirect approach involves the primer-vector theory (introduced in 1963), in which the thrust control problem is transformed into a co-state control problem and the initial values of the co-state vector are optimized. In application to two example orbit-transfer problems, this method was found to generate solutions comparable to those of other state-of-the-art trajectory-optimization methods while requiring much less computation time.

Modified artificial fish school algorithm for free space optical communication with sensor-less adaptive optics system

NASA Astrophysics Data System (ADS)

Cao, Jingtai; Zhao, Xiaohui; Li, Zhaokun; Liu, Wei; Gu, Haijun

2017-11-01

The performance of free space optical (FSO) communication system is limited by atmospheric turbulent extremely. Adaptive optics (AO) is the significant method to overcome the atmosphere disturbance. Especially, for the strong scintillation effect, the sensor-less AO system plays a major role for compensation. In this paper, a modified artificial fish school (MAFS) algorithm is proposed to compensate the aberrations in the sensor-less AO system. Both the static and dynamic aberrations compensations are analyzed and the performance of FSO communication before and after aberrations compensations is compared. In addition, MAFS algorithm is compared with artificial fish school (AFS) algorithm, stochastic parallel gradient descent (SPGD) algorithm and simulated annealing (SA) algorithm. It is shown that the MAFS algorithm has a higher convergence speed than SPGD algorithm and SA algorithm, and reaches the better convergence value than AFS algorithm, SPGD algorithm and SA algorithm. The sensor-less AO system with MAFS algorithm effectively increases the coupling efficiency at the receiving terminal with fewer numbers of iterations. In conclusion, the MAFS algorithm has great significance for sensor-less AO system to compensate atmospheric turbulence in FSO communication system.

Comparison Between Different Processing Schedules for the Development of Ultrafine-Grained Dual-Phase Steel

NASA Astrophysics Data System (ADS)

Karmakar, Anish; Sivaprasad, S.; Nath, S. K.; Misra, R. D. K.; Chakrabarti, Debalay

2014-05-01

A comparative study was carried out on the development of ultrafine-grained dual-phase (DP) (ferrite-martensite) structures in a low-carbon microalloyed steel processed using two thermomechanical processing routes, (i) intercritical deformation and (ii) warm-deformation and intercritical annealing. The samples were deformed using Gleeble3500® simulator, maintaining a constant total strain ( ɛ = 1) and strain rate ( = 1/s). Evolution of microstructure and micro-texture was investigated by SEM, TEM, and EBSD. Ultrafine-grained DP structures could be formed by careful selection of deformation temperature, T def (for intercritical deformation) or annealing temperature, T anneal (for warm-deformation and annealing). Overall, the ferrite grain sizes ranged from 1.5 to 4.0 μm, and the sizes and fractions of the uniformly distributed fine-martensitic islands ranged from 1.5 to 3.0 μm and 15 to 45 pct, respectively. Dynamic strain-induced austenite-to-ferrite transformation followed by continuous (dynamic) recrystallization of the ferrite dictated the grain refinement during intercritical deformation, while, continuous (static) recrystallization by pronounced recovery dictated the grain refinement during the warm-deformation and the annealing. Regarding intercritical deformation, the samples cooled to T def indicated finer grain size compared with the samples heated to T def, which are explained in terms of the effects of strain partitioning on the ferrite and the heating during deformation. Alpha-fiber components dominated the texture in all the samples, and the fraction of high-angle boundaries (with >15 deg misorientation) increased with the increasing T def or T anneal, depending on the processing schedule. Fine carbide particles, microalloyed precipitates and austenitic islands played important roles in defining the mechanism of grain refinement that involved retarding conventional ferrite recrystallization and ferrite grain growth. With regard to the intercritical deformation, warm-deformation followed by annealing is a simpler process to control in the rolling mill; however, the need for high-power rolling mill and controlled annealing facility imposes industrial challenges.

Real-world hydrologic assessment of a fully-distributed hydrological model in a parallel computing environment

NASA Astrophysics Data System (ADS)

Vivoni, Enrique R.; Mascaro, Giuseppe; Mniszewski, Susan; Fasel, Patricia; Springer, Everett P.; Ivanov, Valeriy Y.; Bras, Rafael L.

2011-10-01

SummaryA major challenge in the use of fully-distributed hydrologic models has been the lack of computational capabilities for high-resolution, long-term simulations in large river basins. In this study, we present the parallel model implementation and real-world hydrologic assessment of the Triangulated Irregular Network (TIN)-based Real-time Integrated Basin Simulator (tRIBS). Our parallelization approach is based on the decomposition of a complex watershed using the channel network as a directed graph. The resulting sub-basin partitioning divides effort among processors and handles hydrologic exchanges across boundaries. Through numerical experiments in a set of nested basins, we quantify parallel performance relative to serial runs for a range of processors, simulation complexities and lengths, and sub-basin partitioning methods, while accounting for inter-run variability on a parallel computing system. In contrast to serial simulations, the parallel model speed-up depends on the variability of hydrologic processes. Load balancing significantly improves parallel speed-up with proportionally faster runs as simulation complexity (domain resolution and channel network extent) increases. The best strategy for large river basins is to combine a balanced partitioning with an extended channel network, with potential savings through a lower TIN resolution. Based on these advances, a wider range of applications for fully-distributed hydrologic models are now possible. This is illustrated through a set of ensemble forecasts that account for precipitation uncertainty derived from a statistical downscaling model.

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.

Seeking Global Minima

NASA Astrophysics Data System (ADS)

Tajuddin, Wan Ahmad

1994-02-01

Ease in finding the configuration at the global energy minimum in a symmetric neural network is important for combinatorial optimization problems. We carry out a comprehensive survey of available strategies for seeking global minima by comparing their performances in the binary representation problem. We recall our previous comparison of steepest descent with analog dynamics, genetic hill-climbing, simulated diffusion, simulated annealing, threshold accepting and simulated tunneling. To this, we add comparisons to other strategies including taboo search and one with field-ordered updating.

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

Estimates of point defect production in α-quartz using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Cowen, Benjamin J.; El-Genk, Mohamed S.

2017-07-01

Molecular dynamics (MD) simulations are performed to investigate the production of point defects in α-quartz by oxygen and silicon primary knock-on atoms (PKAs) of 0.25-2 keV. The Wigner-Seitz (WS) defect analysis is used to identify the produced vacancies, interstitials, and antisites, and the coordination defect analysis is used to identify the under and over-coordinated oxygen and silicon atoms. The defects at the end of the ballistic phase and the residual defects, after annealing, increase with increased PKA energy, and are statistically the same for the oxygen and silicon PKAs. The WS defect analysis results show that the numbers of the oxygen vacancies and interstitials (VO, Oi) at the end of the ballistic phase is the highest, followed closely by those of the silicon vacancies and interstitials (VSi, Sii). The number of the residual oxygen and silicon vacancies and interstitials are statistically the same. In addition, the under-coordinated OI and SiIII, which are the primary defects during the ballistic phase, have high annealing efficiencies (>89%). The over-coordinated defects of OIII and SiV, which are not nearly as abundant in the ballistic phase, have much lower annealing efficiencies (<63%) that decrease with increased PKA energy.

Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations

NASA Astrophysics Data System (ADS)

Teijeiro, C.; Hammerschmidt, T.; Drautz, R.; Sutmann, G.

2016-07-01

Analytic bond-order potentials (BOPs) provide a way to compute atomistic properties with controllable accuracy. For large-scale computations of heterogeneous compounds at the atomistic level, both the computational efficiency and memory demand of BOP implementations have to be optimized. Since the evaluation of BOPs is a local operation within a finite environment, the parallelization concepts known from short-range interacting particle simulations can be applied to improve the performance of these simulations. In this work, several efficient parallelization methods for BOPs that use three-dimensional domain decomposition schemes are described. The schemes are implemented into the bond-order potential code BOPfox, and their performance is measured in a series of benchmarks. Systems of up to several millions of atoms are simulated on a high performance computing system, and parallel scaling is demonstrated for up to thousands of processors.

Mitigating IASCC of Reactor Core Internals by Post-Irradiation Annealing

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

Was, Gary

This final report summarizes research performed during the period between September 2012 and December 2016, with the objective of establishing the effectiveness of post-irradiation annealing (PIA) as an advanced mitigation strategy for irradiation-assisted stress corrosion cracking (IASCC). This was completed by using irradiated 304SS control blade material to conduct crack initiation and crack growth rate (CGR) experiments in simulated BWR environment. The mechanism by which PIA affects IASCC susceptibility will also be verified. The success of this project will provide a foundation for the use of PIA as a mitigation strategy for core internal components in commercial reactors.

Relaxation plastique d'un film mince par émission de dislocations filantes vis

NASA Astrophysics Data System (ADS)

Bonnet, Roland; Youssef, Sami; Neily, Salem; Gutakowskii, A. K.

2008-03-01

The system formed by a thin film coherent with a crystalline substrate can relax its internal energy by annealing. Threading dislocations emitted after ten minutes annealing at 350 °C of the Si 0.68Ge 0.32/Si(001) heterostructure are observed in transmission electron microscopy, and then identified by comparison to simulated images of angular dislocations placed in a semi infinite medium. They are of screw character, which explains the rapid coverage of the interface by 60° dislocations oriented <110>. To cite this article: R. Bonnet et al., C. R. Physique 9 (2008).

Parallel simulation of tsunami inundation on a large-scale supercomputer

NASA Astrophysics Data System (ADS)

Oishi, Y.; Imamura, F.; Sugawara, D.

2013-12-01

An accurate prediction of tsunami inundation is important for disaster mitigation purposes. One approach is to approximate the tsunami wave source through an instant inversion analysis using real-time observation data (e.g., Tsushima et al., 2009) and then use the resulting wave source data in an instant tsunami inundation simulation. However, a bottleneck of this approach is the large computational cost of the non-linear inundation simulation and the computational power of recent massively parallel supercomputers is helpful to enable faster than real-time execution of a tsunami inundation simulation. Parallel computers have become approximately 1000 times faster in 10 years (www.top500.org), and so it is expected that very fast parallel computers will be more and more prevalent in the near future. Therefore, it is important to investigate how to efficiently conduct a tsunami simulation on parallel computers. In this study, we are targeting very fast tsunami inundation simulations on the K computer, currently the fastest Japanese supercomputer, which has a theoretical peak performance of 11.2 PFLOPS. One computing node of the K computer consists of 1 CPU with 8 cores that share memory, and the nodes are connected through a high-performance torus-mesh network. The K computer is designed for distributed-memory parallel computation, so we have developed a parallel tsunami model. Our model is based on TUNAMI-N2 model of Tohoku University, which is based on a leap-frog finite difference method. A grid nesting scheme is employed to apply high-resolution grids only at the coastal regions. To balance the computation load of each CPU in the parallelization, CPUs are first allocated to each nested layer in proportion to the number of grid points of the nested layer. Using CPUs allocated to each layer, 1-D domain decomposition is performed on each layer. In the parallel computation, three types of communication are necessary: (1) communication to adjacent neighbours for the finite difference calculation, (2) communication between adjacent layers for the calculations to connect each layer, and (3) global communication to obtain the time step which satisfies the CFL condition in the whole domain. A preliminary test on the K computer showed the parallel efficiency on 1024 cores was 57% relative to 64 cores. We estimate that the parallel efficiency will be considerably improved by applying a 2-D domain decomposition instead of the present 1-D domain decomposition in future work. The present parallel tsunami model was applied to the 2011 Great Tohoku tsunami. The coarsest resolution layer covers a 758 km × 1155 km region with a 405 m grid spacing. A nesting of five layers was used with the resolution ratio of 1/3 between nested layers. The finest resolution region has 5 m resolution and covers most of the coastal region of Sendai city. To complete 2 hours of simulation time, the serial (non-parallel) computation took approximately 4 days on a workstation. To complete the same simulation on 1024 cores of the K computer, it took 45 minutes which is more than two times faster than real-time. This presentation discusses the updated parallel computational performance and the efficient use of the K computer when considering the characteristics of the tsunami inundation simulation model in relation to the characteristics and capabilities of the K computer.

Methodology of modeling and measuring computer architectures for plasma simulations

NASA Technical Reports Server (NTRS)

Wang, L. P. T.

1977-01-01

A brief introduction to plasma simulation using computers and the difficulties on currently available computers is given. Through the use of an analyzing and measuring methodology - SARA, the control flow and data flow of a particle simulation model REM2-1/2D are exemplified. After recursive refinements the total execution time may be greatly shortened and a fully parallel data flow can be obtained. From this data flow, a matched computer architecture or organization could be configured to achieve the computation bound of an application problem. A sequential type simulation model, an array/pipeline type simulation model, and a fully parallel simulation model of a code REM2-1/2D are proposed and analyzed. This methodology can be applied to other application problems which have implicitly parallel nature.

Massively parallel quantum computer simulator

NASA Astrophysics Data System (ADS)

De Raedt, K.; Michielsen, K.; De Raedt, H.; Trieu, B.; Arnold, G.; Richter, M.; Lippert, Th.; Watanabe, H.; Ito, N.

2007-01-01

We describe portable software to simulate universal quantum computers on massive parallel computers. We illustrate the use of the simulation software by running various quantum algorithms on different computer architectures, such as a IBM BlueGene/L, a IBM Regatta p690+, a Hitachi SR11000/J1, a Cray X1E, a SGI Altix 3700 and clusters of PCs running Windows XP. We study the performance of the software by simulating quantum computers containing up to 36 qubits, using up to 4096 processors and up to 1 TB of memory. Our results demonstrate that the simulator exhibits nearly ideal scaling as a function of the number of processors and suggest that the simulation software described in this paper may also serve as benchmark for testing high-end parallel computers.

PENTACLE: Parallelized particle-particle particle-tree code for planet formation

NASA Astrophysics Data System (ADS)

Iwasawa, Masaki; Oshino, Shoichi; Fujii, Michiko S.; Hori, Yasunori

2017-10-01

We have newly developed a parallelized particle-particle particle-tree code for planet formation, PENTACLE, which is a parallelized hybrid N-body integrator executed on a CPU-based (super)computer. PENTACLE uses a fourth-order Hermite algorithm to calculate gravitational interactions between particles within a cut-off radius and a Barnes-Hut tree method for gravity from particles beyond. It also implements an open-source library designed for full automatic parallelization of particle simulations, FDPS (Framework for Developing Particle Simulator), to parallelize a Barnes-Hut tree algorithm for a memory-distributed supercomputer. These allow us to handle 1-10 million particles in a high-resolution N-body simulation on CPU clusters for collisional dynamics, including physical collisions in a planetesimal disc. In this paper, we show the performance and the accuracy of PENTACLE in terms of \\tilde{R}_cut and a time-step Δt. It turns out that the accuracy of a hybrid N-body simulation is controlled through Δ t / \\tilde{R}_cut and Δ t / \\tilde{R}_cut ˜ 0.1 is necessary to simulate accurately the accretion process of a planet for ≥106 yr. For all those interested in large-scale particle simulations, PENTACLE, customized for planet formation, will be freely available from https://github.com/PENTACLE-Team/PENTACLE under the MIT licence.

Numerical characteristics of quantum computer simulation

NASA Astrophysics Data System (ADS)

Chernyavskiy, A.; Khamitov, K.; Teplov, A.; Voevodin, V.; Voevodin, Vl.

2016-12-01

The simulation of quantum circuits is significantly important for the implementation of quantum information technologies. The main difficulty of such modeling is the exponential growth of dimensionality, thus the usage of modern high-performance parallel computations is relevant. As it is well known, arbitrary quantum computation in circuit model can be done by only single- and two-qubit gates, and we analyze the computational structure and properties of the simulation of such gates. We investigate the fact that the unique properties of quantum nature lead to the computational properties of the considered algorithms: the quantum parallelism make the simulation of quantum gates highly parallel, and on the other hand, quantum entanglement leads to the problem of computational locality during simulation. We use the methodology of the AlgoWiki project (algowiki-project.org) to analyze the algorithm. This methodology consists of theoretical (sequential and parallel complexity, macro structure, and visual informational graph) and experimental (locality and memory access, scalability and more specific dynamic characteristics) parts. Experimental part was made by using the petascale Lomonosov supercomputer (Moscow State University, Russia). We show that the simulation of quantum gates is a good base for the research and testing of the development methods for data intense parallel software, and considered methodology of the analysis can be successfully used for the improvement of the algorithms in quantum information science.

Visualization and Tracking of Parallel CFD Simulations

NASA Technical Reports Server (NTRS)

Vaziri, Arsi; Kremenetsky, Mark

1995-01-01

We describe a system for interactive visualization and tracking of a 3-D unsteady computational fluid dynamics (CFD) simulation on a parallel computer. CM/AVS, a distributed, parallel implementation of a visualization environment (AVS) runs on the CM-5 parallel supercomputer. A CFD solver is run as a CM/AVS module on the CM-5. Data communication between the solver, other parallel visualization modules, and a graphics workstation, which is running AVS, are handled by CM/AVS. Partitioning of the visualization task, between CM-5 and the workstation, can be done interactively in the visual programming environment provided by AVS. Flow solver parameters can also be altered by programmable interactive widgets. This system partially removes the requirement of storing large solution files at frequent time steps, a characteristic of the traditional 'simulate (yields) store (yields) visualize' post-processing approach.

Activities of the Solid State Physics Research Institute

NASA Technical Reports Server (NTRS)

1985-01-01

Topics addressed include: muon spin rotation; annealing problems in gallium arsenides; Hall effect in semiconductors; computerized simulation of radiation damage; single-nucleon removal from Mg-24; and He-3 reaction at 200 and 400 MeV.

Design of object-oriented distributed simulation classes

NASA Technical Reports Server (NTRS)

Schoeffler, James D. (Principal Investigator)

1995-01-01

Distributed simulation of aircraft engines as part of a computer aided design package is being developed by NASA Lewis Research Center for the aircraft industry. The project is called NPSS, an acronym for 'Numerical Propulsion Simulation System'. NPSS is a flexible object-oriented simulation of aircraft engines requiring high computing speed. It is desirable to run the simulation on a distributed computer system with multiple processors executing portions of the simulation in parallel. The purpose of this research was to investigate object-oriented structures such that individual objects could be distributed. The set of classes used in the simulation must be designed to facilitate parallel computation. Since the portions of the simulation carried out in parallel are not independent of one another, there is the need for communication among the parallel executing processors which in turn implies need for their synchronization. Communication and synchronization can lead to decreased throughput as parallel processors wait for data or synchronization signals from other processors. As a result of this research, the following have been accomplished. The design and implementation of a set of simulation classes which result in a distributed simulation control program have been completed. The design is based upon MIT 'Actor' model of a concurrent object and uses 'connectors' to structure dynamic connections between simulation components. Connectors may be dynamically created according to the distribution of objects among machines at execution time without any programming changes. Measurements of the basic performance have been carried out with the result that communication overhead of the distributed design is swamped by the computation time of modules unless modules have very short execution times per iteration or time step. An analytical performance model based upon queuing network theory has been designed and implemented. Its application to realistic configurations has not been carried out.

Design of Object-Oriented Distributed Simulation Classes

NASA Technical Reports Server (NTRS)

Schoeffler, James D.

1995-01-01

Distributed simulation of aircraft engines as part of a computer aided design package being developed by NASA Lewis Research Center for the aircraft industry. The project is called NPSS, an acronym for "Numerical Propulsion Simulation System". NPSS is a flexible object-oriented simulation of aircraft engines requiring high computing speed. It is desirable to run the simulation on a distributed computer system with multiple processors executing portions of the simulation in parallel. The purpose of this research was to investigate object-oriented structures such that individual objects could be distributed. The set of classes used in the simulation must be designed to facilitate parallel computation. Since the portions of the simulation carried out in parallel are not independent of one another, there is the need for communication among the parallel executing processors which in turn implies need for their synchronization. Communication and synchronization can lead to decreased throughput as parallel processors wait for data or synchronization signals from other processors. As a result of this research, the following have been accomplished. The design and implementation of a set of simulation classes which result in a distributed simulation control program have been completed. The design is based upon MIT "Actor" model of a concurrent object and uses "connectors" to structure dynamic connections between simulation components. Connectors may be dynamically created according to the distribution of objects among machines at execution time without any programming changes. Measurements of the basic performance have been carried out with the result that communication overhead of the distributed design is swamped by the computation time of modules unless modules have very short execution times per iteration or time step. An analytical performance model based upon queuing network theory has been designed and implemented. Its application to realistic configurations has not been carried out.

Hybrid simulated annealing and its application to optimization of hidden Markov models for visual speech recognition.

PubMed

Lee, Jong-Seok; Park, Cheol Hoon

2010-08-01

We propose a novel stochastic optimization algorithm, hybrid simulated annealing (SA), to train hidden Markov models (HMMs) for visual speech recognition. In our algorithm, SA is combined with a local optimization operator that substitutes a better solution for the current one to improve the convergence speed and the quality of solutions. We mathematically prove that the sequence of the objective values converges in probability to the global optimum in the algorithm. The algorithm is applied to train HMMs that are used as visual speech recognizers. While the popular training method of HMMs, the expectation-maximization algorithm, achieves only local optima in the parameter space, the proposed method can perform global optimization of the parameters of HMMs and thereby obtain solutions yielding improved recognition performance. The superiority of the proposed algorithm to the conventional ones is demonstrated via isolated word recognition experiments.

A Comparison of Techniques for Scheduling Fleets of Earth-Observing Satellites

NASA Technical Reports Server (NTRS)

Globus, Al; Crawford, James; Lohn, Jason; Pryor, Anna

2003-01-01

Earth observing satellite (EOS) scheduling is a complex real-world domain representative of a broad class of over-subscription scheduling problems. Over-subscription problems are those where requests for a facility exceed its capacity. These problems arise in a wide variety of NASA and terrestrial domains and are .XI important class of scheduling problems because such facilities often represent large capital investments. We have run experiments comparing multiple variants of the genetic algorithm, hill climbing, simulated annealing, squeaky wheel optimization and iterated sampling on two variants of a realistically-sized model of the EOS scheduling problem. These are implemented as permutation-based methods; methods that search in the space of priority orderings of observation requests and evaluate each permutation by using it to drive a greedy scheduler. Simulated annealing performs best and random mutation operators outperform our squeaky (more intelligent) operator. Furthermore, taking smaller steps towards the end of the search improves performance.

Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass

DOE PAGES

Wen, Tongqi; Sun, Yang; Ye, Beilin; ...

2018-01-31

In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni 62Nb 38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni 62Nb 38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfectmore » icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.« less

A Hybrid Genetic-Simulated Annealing Algorithm for the Location-Inventory-Routing Problem Considering Returns under E-Supply Chain Environment

PubMed Central

Guo, Hao; Fu, Jing

2013-01-01

Facility location, inventory control, and vehicle routes scheduling are critical and highly related problems in the design of logistics system for e-business. Meanwhile, the return ratio in Internet sales was significantly higher than in the traditional business. Many of returned merchandise have no quality defects, which can reenter sales channels just after a simple repackaging process. Focusing on the existing problem in e-commerce logistics system, we formulate a location-inventory-routing problem model with no quality defects returns. To solve this NP-hard problem, an effective hybrid genetic simulated annealing algorithm (HGSAA) is proposed. Results of numerical examples show that HGSAA outperforms GA on computing time, optimal solution, and computing stability. The proposed model is very useful to help managers make the right decisions under e-supply chain environment. PMID:24489489

A clustering method of Chinese medicine prescriptions based on modified firefly algorithm.

PubMed

Yuan, Feng; Liu, Hong; Chen, Shou-Qiang; Xu, Liang

2016-12-01

This paper is aimed to study the clustering method for Chinese medicine (CM) medical cases. The traditional K-means clustering algorithm had shortcomings such as dependence of results on the selection of initial value, trapping in local optimum when processing prescriptions form CM medical cases. Therefore, a new clustering method based on the collaboration of firefly algorithm and simulated annealing algorithm was proposed. This algorithm dynamically determined the iteration of firefly algorithm and simulates sampling of annealing algorithm by fitness changes, and increased the diversity of swarm through expansion of the scope of the sudden jump, thereby effectively avoiding premature problem. The results from confirmatory experiments for CM medical cases suggested that, comparing with traditional K-means clustering algorithms, this method was greatly improved in the individual diversity and the obtained clustering results, the computing results from this method had a certain reference value for cluster analysis on CM prescriptions.

Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass

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

Wen, Tongqi; Sun, Yang; Ye, Beilin

In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni 62Nb 38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni 62Nb 38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfectmore » icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.« less

Extended Information Ratio for Portfolio Optimization Using Simulated Annealing with Constrained Neighborhood

NASA Astrophysics Data System (ADS)

Orito, Yukiko; Yamamoto, Hisashi; Tsujimura, Yasuhiro; Kambayashi, Yasushi

The portfolio optimizations are to determine the proportion-weighted combination in the portfolio in order to achieve investment targets. This optimization is one of the multi-dimensional combinatorial optimizations and it is difficult for the portfolio constructed in the past period to keep its performance in the future period. In order to keep the good performances of portfolios, we propose the extended information ratio as an objective function, using the information ratio, beta, prime beta, or correlation coefficient in this paper. We apply the simulated annealing (SA) to optimize the portfolio employing the proposed ratio. For the SA, we make the neighbor by the operation that changes the structure of the weights in the portfolio. In the numerical experiments, we show that our portfolios keep the good performances when the market trend of the future period becomes different from that of the past period.

Cooling rate dependence of structural order in Ni62Nb38 metallic glass

NASA Astrophysics Data System (ADS)

Wen, Tongqi; Sun, Yang; Ye, Beilin; Tang, Ling; Yang, Zejin; Ho, Kai-Ming; Wang, Cai-Zhuang; Wang, Nan

2018-01-01

Molecular dynamics (MD) simulations are performed to study the structure of Ni62Nb38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni62Nb38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfect icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.

Partitioning and packing mathematical simulation models for calculation on parallel computers

NASA Technical Reports Server (NTRS)

Arpasi, D. J.; Milner, E. J.

1986-01-01

The development of multiprocessor simulations from a serial set of ordinary differential equations describing a physical system is described. Degrees of parallelism (i.e., coupling between the equations) and their impact on parallel processing are discussed. The problem of identifying computational parallelism within sets of closely coupled equations that require the exchange of current values of variables is described. A technique is presented for identifying this parallelism and for partitioning the equations for parallel solution on a multiprocessor. An algorithm which packs the equations into a minimum number of processors is also described. The results of the packing algorithm when applied to a turbojet engine model are presented in terms of processor utilization.

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.

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

Smedskjaer, Morten M., E-mail: mos@bio.aau.dk; Bauchy, Mathieu; Mauro, John C.

The properties of glass are determined not only by temperature, pressure, and composition, but also by their complete thermal and pressure histories. Here, we show that glasses of identical composition produced through thermal annealing and through quenching from elevated pressure can result in samples with identical density and mean interatomic distances, yet different bond angle distributions, medium-range structures, and, thus, macroscopic properties. We demonstrate that hardness is higher when the density increase is obtained through thermal annealing rather than through pressure-quenching. Molecular dynamics simulations reveal that this arises because pressure-quenching has a larger effect on medium-range order, while annealing hasmore » a larger effect on short-range structures (sharper bond angle distribution), which ultimately determine hardness according to bond constraint theory. Our work could open a new avenue towards industrially useful glasses that are identical in terms of composition and density, but with differences in thermodynamic, mechanical, and rheological properties due to unique structural characteristics.« less

Thermally activated decomposition of (Ga,Mn)As thin layer at medium temperature post growth annealing

NASA Astrophysics Data System (ADS)

Melikhov, Y.; Konstantynov, P.; Domagala, J.; Sadowski, J.; Chernyshova, M.; Wojciechowski, T.; Syryanyy, Y.; Demchenko, I. N.

2016-05-01

The redistribution of Mn atoms in Ga1-xMnxAs layer during medium-temperature annealing, 250-450 oC, by Mn K-edge X-ray absorption fine structure (XAFS) recorded at ALBA facility, was studied. For this purpose Ga1-xMnxAs thin layer with x=0.01 was grown on AlAs buffer layer deposited on GaAs(100) substrate by molecular beam epitaxy (MBE) followed by annealing. The examined layer was detached from the substrate using a “lift-off” procedure in order to eliminate elastic scattering in XAFS spectra. Fourier transform analysis of experimentally obtained EXAFS spectra allowed to propose a model which describes a redistribution/diffusion of Mn atoms in the host matrix. Theoretical XANES spectra, simulated using multiple scattering formalism (FEFF code) with the support of density functional theory (WIEN2k code), qualitatively describe the features observed in the experimental fine structure.

New Insights into Shape Memory Alloy Bimorph Actuators Formed by Electron Beam Evaporation

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

Sun, Hao; Nykypanchuk, Dmytro

In order to create shape memory alloy (SMA) bimorph microactuators with high-precision features, a novel fabrication process combined with electron beam (E-beam) evaporation, lift-off resist and isotropic XeF2 dry etching method was developed. To examine the effect of E-beam deposition and annealing process on nitinol (NiTi) characteristics, the NiTi thin film samples with different deposition rate and overflow conditions during annealing process were investigated. With the characterizations using scanning electron microscope and x-ray diffraction, the results indicated that low E-beam deposition rate and argon employed annealing process could benefit the formation of NiTi crystalline structure. In addition, SMA bimorph microactuatorsmore » with high-precision features as small as 5 microns were successfully fabricated. Furthermore, the thermomechanical performance was experimentally verified and compared with finite element analysis simulation results.« less

Effect of annealing temperature on the thermal stress and dislocation density of mc-Si ingot grown by DS process for solar cell application

NASA Astrophysics Data System (ADS)

Sanmugavel, S.; Srinivasan, M.; Aravinth, K.; Ramasamy, P.

2018-04-01

90% of the solar industries are using crystalline silicon. Cost wise the multi-crystalline silicon solar cells are better compared to mono crystalline silicon. But because of the presence of grain boundaries, dislocations and impurities, the efficiency of the multi-crystalline silicon solar cells is lower than that of mono crystalline silicon solar cells. By reducing the defect and dislocation we can achieve high conversion efficiency. The velocity of dislocation motion increases with stress. By annealing the grown ingot at proper temperature we can decrease the stress and dislocation. Our simulation results show that the value of stress and dislocation density is decreased by annealing the grown ingot at 1400K and the input parameters can be implemented in real system to grow a better mc-Si ingot for energy harvesting applications.

Acceleration of Radiance for Lighting Simulation by Using Parallel Computing with OpenCL

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

Zuo, Wangda; McNeil, Andrew; Wetter, Michael

2011-09-06

We report on the acceleration of annual daylighting simulations for fenestration systems in the Radiance ray-tracing program. The algorithm was optimized to reduce both the redundant data input/output operations and the floating-point operations. To further accelerate the simulation speed, the calculation for matrix multiplications was implemented using parallel computing on a graphics processing unit. We used OpenCL, which is a cross-platform parallel programming language. Numerical experiments show that the combination of the above measures can speed up the annual daylighting simulations 101.7 times or 28.6 times when the sky vector has 146 or 2306 elements, respectively.

Streaming parallel GPU acceleration of large-scale filter-based spiking neural networks.

PubMed

Slażyński, Leszek; Bohte, Sander

2012-01-01

The arrival of graphics processing (GPU) cards suitable for massively parallel computing promises affordable large-scale neural network simulation previously only available at supercomputing facilities. While the raw numbers suggest that GPUs may outperform CPUs by at least an order of magnitude, the challenge is to develop fine-grained parallel algorithms to fully exploit the particulars of GPUs. Computation in a neural network is inherently parallel and thus a natural match for GPU architectures: given inputs, the internal state for each neuron can be updated in parallel. We show that for filter-based spiking neurons, like the Spike Response Model, the additive nature of membrane potential dynamics enables additional update parallelism. This also reduces the accumulation of numerical errors when using single precision computation, the native precision of GPUs. We further show that optimizing simulation algorithms and data structures to the GPU's architecture has a large pay-off: for example, matching iterative neural updating to the memory architecture of the GPU speeds up this simulation step by a factor of three to five. With such optimizations, we can simulate in better-than-realtime plausible spiking neural networks of up to 50 000 neurons, processing over 35 million spiking events per second.

A parallel Monte Carlo code for planar and SPECT imaging: implementation, verification and applications in (131)I SPECT.

PubMed

Dewaraja, Yuni K; Ljungberg, Michael; Majumdar, Amitava; Bose, Abhijit; Koral, Kenneth F

2002-02-01

This paper reports the implementation of the SIMIND Monte Carlo code on an IBM SP2 distributed memory parallel computer. Basic aspects of running Monte Carlo particle transport calculations on parallel architectures are described. Our parallelization is based on equally partitioning photons among the processors and uses the Message Passing Interface (MPI) library for interprocessor communication and the Scalable Parallel Random Number Generator (SPRNG) to generate uncorrelated random number streams. These parallelization techniques are also applicable to other distributed memory architectures. A linear increase in computing speed with the number of processors is demonstrated for up to 32 processors. This speed-up is especially significant in Single Photon Emission Computed Tomography (SPECT) simulations involving higher energy photon emitters, where explicit modeling of the phantom and collimator is required. For (131)I, the accuracy of the parallel code is demonstrated by comparing simulated and experimental SPECT images from a heart/thorax phantom. Clinically realistic SPECT simulations using the voxel-man phantom are carried out to assess scatter and attenuation correction.

A direct-execution parallel architecture for the Advanced Continuous Simulation Language (ACSL)

NASA Technical Reports Server (NTRS)

Carroll, Chester C.; Owen, Jeffrey E.

1988-01-01

A direct-execution parallel architecture for the Advanced Continuous Simulation Language (ACSL) is presented which overcomes the traditional disadvantages of simulations executed on a digital computer. The incorporation of parallel processing allows the mapping of simulations into a digital computer to be done in the same inherently parallel manner as they are currently mapped onto an analog computer. The direct-execution format maximizes the efficiency of the executed code since the need for a high level language compiler is eliminated. Resolution is greatly increased over that which is available with an analog computer without the sacrifice in execution speed normally expected with digitial computer simulations. Although this report covers all aspects of the new architecture, key emphasis is placed on the processing element configuration and the microprogramming of the ACLS constructs. The execution times for all ACLS constructs are computed using a model of a processing element based on the AMD 29000 CPU and the AMD 29027 FPU. The increase in execution speed provided by parallel processing is exemplified by comparing the derived execution times of two ACSL programs with the execution times for the same programs executed on a similar sequential architecture.

Accelerating the Gillespie Exact Stochastic Simulation Algorithm using hybrid parallel execution on graphics processing units.

PubMed

Komarov, Ivan; D'Souza, Roshan M

2012-01-01

The Gillespie Stochastic Simulation Algorithm (GSSA) and its variants are cornerstone techniques to simulate reaction kinetics in situations where the concentration of the reactant is too low to allow deterministic techniques such as differential equations. The inherent limitations of the GSSA include the time required for executing a single run and the need for multiple runs for parameter sweep exercises due to the stochastic nature of the simulation. Even very efficient variants of GSSA are prohibitively expensive to compute and perform parameter sweeps. Here we present a novel variant of the exact GSSA that is amenable to acceleration by using graphics processing units (GPUs). We parallelize the execution of a single realization across threads in a warp (fine-grained parallelism). A warp is a collection of threads that are executed synchronously on a single multi-processor. Warps executing in parallel on different multi-processors (coarse-grained parallelism) simultaneously generate multiple trajectories. Novel data-structures and algorithms reduce memory traffic, which is the bottleneck in computing the GSSA. Our benchmarks show an 8×-120× performance gain over various state-of-the-art serial algorithms when simulating different types of models.

Traffic Simulations on Parallel Computers Using Domain Decomposition Techniques

DOT National Transportation Integrated Search

1995-01-01

Large scale simulations of Intelligent Transportation Systems (ITS) can only be acheived by using the computing resources offered by parallel computing architectures. Domain decomposition techniques are proposed which allow the performance of traffic...

GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations.

PubMed

Jung, Jaewoon; Mori, Takaharu; Kobayashi, Chigusa; Matsunaga, Yasuhiro; Yoda, Takao; Feig, Michael; Sugita, Yuji

2015-07-01

GENESIS (Generalized-Ensemble Simulation System) is a new software package for molecular dynamics (MD) simulations of macromolecules. It has two MD simulators, called ATDYN and SPDYN. ATDYN is parallelized based on an atomic decomposition algorithm for the simulations of all-atom force-field models as well as coarse-grained Go-like models. SPDYN is highly parallelized based on a domain decomposition scheme, allowing large-scale MD simulations on supercomputers. Hybrid schemes combining OpenMP and MPI are used in both simulators to target modern multicore computer architectures. Key advantages of GENESIS are (1) the highly parallel performance of SPDYN for very large biological systems consisting of more than one million atoms and (2) the availability of various REMD algorithms (T-REMD, REUS, multi-dimensional REMD for both all-atom and Go-like models under the NVT, NPT, NPAT, and NPγT ensembles). The former is achieved by a combination of the midpoint cell method and the efficient three-dimensional Fast Fourier Transform algorithm, where the domain decomposition space is shared in real-space and reciprocal-space calculations. Other features in SPDYN, such as avoiding concurrent memory access, reducing communication times, and usage of parallel input/output files, also contribute to the performance. We show the REMD simulation results of a mixed (POPC/DMPC) lipid bilayer as a real application using GENESIS. GENESIS is released as free software under the GPLv2 licence and can be easily modified for the development of new algorithms and molecular models. WIREs Comput Mol Sci 2015, 5:310-323. doi: 10.1002/wcms.1220.

On extending parallelism to serial simulators

NASA Technical Reports Server (NTRS)

Nicol, David; Heidelberger, Philip

1994-01-01

This paper describes an approach to discrete event simulation modeling that appears to be effective for developing portable and efficient parallel execution of models of large distributed systems and communication networks. In this approach, the modeler develops submodels using an existing sequential simulation modeling tool, using the full expressive power of the tool. A set of modeling language extensions permit automatically synchronized communication between submodels; however, the automation requires that any such communication must take a nonzero amount off simulation time. Within this modeling paradigm, a variety of conservative synchronization protocols can transparently support conservative execution of submodels on potentially different processors. A specific implementation of this approach, U.P.S. (Utilitarian Parallel Simulator), is described, along with performance results on the Intel Paragon.

A graph-based watershed merging using fuzzy C-means and simulated annealing for image segmentation

NASA Astrophysics Data System (ADS)

Vadiveloo, Mogana; Abdullah, Rosni; Rajeswari, Mandava

2015-12-01

In this paper, we have addressed the issue of over-segmented regions produced in watershed by merging the regions using global feature. The global feature information is obtained from clustering the image in its feature space using Fuzzy C-Means (FCM) clustering. The over-segmented regions produced by performing watershed on the gradient of the image are then mapped to this global information in the feature space. Further to this, the global feature information is optimized using Simulated Annealing (SA). The optimal global feature information is used to derive the similarity criterion to merge the over-segmented watershed regions which are represented by the region adjacency graph (RAG). The proposed method has been tested on digital brain phantom simulated dataset to segment white matter (WM), gray matter (GM) and cerebrospinal fluid (CSF) soft tissues regions. The experiments showed that the proposed method performs statistically better, with average of 95.242% regions are merged, than the immersion watershed and average accuracy improvement of 8.850% in comparison with RAG-based immersion watershed merging using global and local features.

A positional misalignment correction method for Fourier ptychographic microscopy based on simulated annealing

NASA Astrophysics Data System (ADS)

Sun, Jiasong; Zhang, Yuzhen; Chen, Qian; Zuo, Chao

2017-02-01

Fourier ptychographic microscopy (FPM) is a newly developed super-resolution technique, which employs angularly varying illuminations and a phase retrieval algorithm to surpass the diffraction limit of a low numerical aperture (NA) objective lens. In current FPM imaging platforms, accurate knowledge of LED matrix's position is critical to achieve good recovery quality. Furthermore, considering such a wide field-of-view (FOV) in FPM, different regions in the FOV have different sensitivity of LED positional misalignment. In this work, we introduce an iterative method to correct position errors based on the simulated annealing (SA) algorithm. To improve the efficiency of this correcting process, large number of iterations for several images with low illumination NAs are firstly implemented to estimate the initial values of the global positional misalignment model through non-linear regression. Simulation and experimental results are presented to evaluate the performance of the proposed method and it is demonstrated that this method can both improve the quality of the recovered object image and relax the LED elements' position accuracy requirement while aligning the FPM imaging platforms.

Global Magnetohydrodynamic Simulation Using High Performance FORTRAN on Parallel Computers

NASA Astrophysics Data System (ADS)

Ogino, T.

High Performance Fortran (HPF) is one of modern and common techniques to achieve high performance parallel computation. We have translated a 3-dimensional magnetohydrodynamic (MHD) simulation code of the Earth's magnetosphere from VPP Fortran to HPF/JA on the Fujitsu VPP5000/56 vector-parallel supercomputer and the MHD code was fully vectorized and fully parallelized in VPP Fortran. The entire performance and capability of the HPF MHD code could be shown to be almost comparable to that of VPP Fortran. A 3-dimensional global MHD simulation of the earth's magnetosphere was performed at a speed of over 400 Gflops with an efficiency of 76.5 VPP5000/56 in vector and parallel computation that permitted comparison with catalog values. We have concluded that fluid and MHD codes that are fully vectorized and fully parallelized in VPP Fortran can be translated with relative ease to HPF/JA, and a code in HPF/JA may be expected to perform comparably to the same code written in VPP Fortran.

The cost of conservative synchronization in parallel discrete event simulations

NASA Technical Reports Server (NTRS)

Nicol, David M.

1990-01-01

The performance of a synchronous conservative parallel discrete-event simulation protocol is analyzed. The class of simulation models considered is oriented around a physical domain and possesses a limited ability to predict future behavior. A stochastic model is used to show that as the volume of simulation activity in the model increases relative to a fixed architecture, the complexity of the average per-event overhead due to synchronization, event list manipulation, lookahead calculations, and processor idle time approach the complexity of the average per-event overhead of a serial simulation. The method is therefore within a constant factor of optimal. The analysis demonstrates that on large problems--those for which parallel processing is ideally suited--there is often enough parallel workload so that processors are not usually idle. The viability of the method is also demonstrated empirically, showing how good performance is achieved on large problems using a thirty-two node Intel iPSC/2 distributed memory multiprocessor.

A New Parallel Boundary Condition for Turbulence Simulations in Stellarators

NASA Astrophysics Data System (ADS)

Martin, Mike F.; Landreman, Matt; Dorland, William; Xanthopoulos, Pavlos

2017-10-01

For gyrokinetic simulations of core turbulence, the ``twist-and-shift'' parallel boundary condition (Beer et al., PoP, 1995), which involves a shift in radial wavenumber proportional to the global shear and a quantization of the simulation domain's aspect ratio, is the standard choice. But as this condition was derived under the assumption of axisymmetry, ``twist-and-shift'' as it stands is formally incorrect for turbulence simulations in stellarators. Moreover, for low-shear stellarators like W7X and HSX, the use of a global shear in the traditional boundary condition places an inflexible constraint on the aspect ratio of the domain, requiring more grid points to fully resolve its extent. Here, we present a parallel boundary condition for ``stellarator-symmetric'' simulations that relies on the local shear along a field line. This boundary condition is similar to ``twist-and-shift'', but has an added flexibility in choosing the parallel length of the domain based on local shear consideration in order to optimize certain parameters such as the aspect ratio of the simulation domain.

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

Parallelizing Timed Petri Net simulations

NASA Technical Reports Server (NTRS)

Nicol, David M.

1993-01-01

The possibility of using parallel processing to accelerate the simulation of Timed Petri Nets (TPN's) was studied. It was recognized that complex system development tools often transform system descriptions into TPN's or TPN-like models, which are then simulated to obtain information about system behavior. Viewed this way, it was important that the parallelization of TPN's be as automatic as possible, to admit the possibility of the parallelization being embedded in the system design tool. Later years of the grant were devoted to examining the problem of joint performance and reliability analysis, to explore whether both types of analysis could be accomplished within a single framework. In this final report, the results of our studies are summarized. We believe that the problem of parallelizing TPN's automatically for MIMD architectures has been almost completely solved for a large and important class of problems. Our initial investigations into joint performance/reliability analysis are two-fold; it was shown that Monte Carlo simulation, with importance sampling, offers promise of joint analysis in the context of a single tool, and methods for the parallel simulation of general Continuous Time Markov Chains, a model framework within which joint performance/reliability models can be cast, were developed. However, very much more work is needed to determine the scope and generality of these approaches. The results obtained in our two studies, future directions for this type of work, and a list of publications are included.

Parallel computing method for simulating hydrological processesof large rivers under climate change

NASA Astrophysics Data System (ADS)

Wang, H.; Chen, Y.

2016-12-01

Climate change is one of the proverbial global environmental problems in the world.Climate change has altered the watershed hydrological processes in time and space distribution, especially in worldlarge rivers.Watershed hydrological process simulation based on physically based distributed hydrological model can could have better results compared with the lumped models.However, watershed hydrological process simulation includes large amount of calculations, especially in large rivers, thus needing huge computing resources that may not be steadily available for the researchers or at high expense, this seriously restricted the research and application. To solve this problem, the current parallel method are mostly parallel computing in space and time dimensions.They calculate the natural features orderly thatbased on distributed hydrological model by grid (unit, a basin) from upstream to downstream.This articleproposes ahigh-performancecomputing method of hydrological process simulation with high speedratio and parallel efficiency.It combinedthe runoff characteristics of time and space of distributed hydrological model withthe methods adopting distributed data storage, memory database, distributed computing, parallel computing based on computing power unit.The method has strong adaptability and extensibility,which means it canmake full use of the computing and storage resources under the condition of limited computing resources, and the computing efficiency can be improved linearly with the increase of computing resources .This method can satisfy the parallel computing requirements ofhydrological process simulation in small, medium and large rivers.

Porting LAMMPS to GPUs.

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

Brown, William Michael; Plimpton, Steven James; Wang, Peng

2010-03-01

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

Comparison of particle swarm optimization and simulated annealing for locating additional boreholes considering combined variance minimization

NASA Astrophysics Data System (ADS)

Soltani-Mohammadi, Saeed; Safa, Mohammad; Mokhtari, Hadi

2016-10-01

One of the most important stages in complementary exploration is optimal designing the additional drilling pattern or defining the optimum number and location of additional boreholes. Quite a lot research has been carried out in this regard in which for most of the proposed algorithms, kriging variance minimization as a criterion for uncertainty assessment is defined as objective function and the problem could be solved through optimization methods. Although kriging variance implementation is known to have many advantages in objective function definition, it is not sensitive to local variability. As a result, the only factors evaluated for locating the additional boreholes are initial data configuration and variogram model parameters and the effects of local variability are omitted. In this paper, with the goal of considering the local variability in boundaries uncertainty assessment, the application of combined variance is investigated to define the objective function. Thus in order to verify the applicability of the proposed objective function, it is used to locate the additional boreholes in Esfordi phosphate mine through the implementation of metaheuristic optimization methods such as simulated annealing and particle swarm optimization. Comparison of results from the proposed objective function and conventional methods indicates that the new changes imposed on the objective function has caused the algorithm output to be sensitive to the variations of grade, domain's boundaries and the thickness of mineralization domain. The comparison between the results of different optimization algorithms proved that for the presented case the application of particle swarm optimization is more appropriate than simulated annealing.

Optimization of parameter values for complex pulse sequences by simulated annealing: application to 3D MP-RAGE imaging of the brain.

PubMed

Epstein, F H; Mugler, J P; Brookeman, J R

1994-02-01

A number of pulse sequence techniques, including magnetization-prepared gradient echo (MP-GRE), segmented GRE, and hybrid RARE, employ a relatively large number of variable pulse sequence parameters and acquire the image data during a transient signal evolution. These sequences have recently been proposed and/or used for clinical applications in the brain, spine, liver, and coronary arteries. Thus, the need for a method of deriving optimal pulse sequence parameter values for this class of sequences now exists. Due to the complexity of these sequences, conventional optimization approaches, such as applying differential calculus to signal difference equations, are inadequate. We have developed a general framework for adapting the simulated annealing algorithm to pulse sequence parameter value optimization, and applied this framework to the specific case of optimizing the white matter-gray matter signal difference for a T1-weighted variable flip angle 3D MP-RAGE sequence. Using our algorithm, the values of 35 sequence parameters, including the magnetization-preparation RF pulse flip angle and delay time, 32 flip angles in the variable flip angle gradient-echo acquisition sequence, and the magnetization recovery time, were derived. Optimized 3D MP-RAGE achieved up to a 130% increase in white matter-gray matter signal difference compared with optimized 3D RF-spoiled FLASH with the same total acquisition time. The simulated annealing approach was effective at deriving optimal parameter values for a specific 3D MP-RAGE imaging objective, and may be useful for other imaging objectives and sequences in this general class.

Research in parallel computing

NASA Technical Reports Server (NTRS)

Ortega, James M.; Henderson, Charles

1994-01-01

This report summarizes work on parallel computations for NASA Grant NAG-1-1529 for the period 1 Jan. - 30 June 1994. Short summaries on highly parallel preconditioners, target-specific parallel reductions, and simulation of delta-cache protocols are provided.

Effects of oxygen partial pressure, deposition temperature, and annealing on the optical response of CdS:O thin films as studied by spectroscopic ellipsometry

NASA Astrophysics Data System (ADS)

Junda, Maxwell M.; Grice, Corey R.; Subedi, Indra; Yan, Yanfa; Podraza, Nikolas J.

2016-07-01

Ex-situ spectroscopic ellipsometry measurements are made on radio frequency magnetron sputtered oxygenated cadmium sulfide (CdS:O) thin films. Films are deposited onto glass substrates at room temperature and at 270 °C with varying oxygen to total gas flow ratios in the sputtering ambient. Ellipsometric spectra from 0.74 to 5.89 eV are collected before and after annealing at 607 °C to simulate the thermal processes during close-space sublimation of overlying cadmium telluride in that solar cell configuration. Complex dielectric function (ɛ = ɛ1 + iɛ2) spectra are extracted for films as a function of oxygen gas flow ratio, deposition temperature, and post-deposition annealing using a parametric model accounting for critical point transitions and an Urbach tail for sub-band gap absorption. The results suggest an inverse relationship between degree of crystallinity and oxygen gas flow ratio, whereas annealing is shown to increase crystallinity in all samples. Direct band gap energies are determined from the parametric modeling of ɛ and linear extrapolations of the square of the absorption coefficient. As-deposited samples feature a range of band gap energies whereas annealing is shown to result in gap energies ranging only from 2.40 to 2.45 eV, which is close to typical band gaps for pure cadmium sulfide.

Exploration of DGVM Parameter Solution Space Using Simulated Annealing: Implications for Forecast Uncertainties

NASA Astrophysics Data System (ADS)

Wells, J. R.; Kim, J. B.

2011-12-01

Parameters in dynamic global vegetation models (DGVMs) are thought to be weakly constrained and can be a significant source of errors and uncertainties. DGVMs use between 5 and 26 plant functional types (PFTs) to represent the average plant life form in each simulated plot, and each PFT typically has a dozen or more parameters that define the way it uses resource and responds to the simulated growing environment. Sensitivity analysis explores how varying parameters affects the output, but does not do a full exploration of the parameter solution space. The solution space for DGVM parameter values are thought to be complex and non-linear; and multiple sets of acceptable parameters may exist. In published studies, PFT parameters are estimated from published literature, and often a parameter value is estimated from a single published value. Further, the parameters are "tuned" using somewhat arbitrary, "trial-and-error" methods. BIOMAP is a new DGVM created by fusing MAPSS biogeography model with Biome-BGC. It represents the vegetation of North America using 26 PFTs. We are using simulated annealing, a global search method, to systematically and objectively explore the solution space for the BIOMAP PFTs and system parameters important for plant water use. We defined the boundaries of the solution space by obtaining maximum and minimum values from published literature, and where those were not available, using +/-20% of current values. We used stratified random sampling to select a set of grid cells representing the vegetation of the conterminous USA. Simulated annealing algorithm is applied to the parameters for spin-up and a transient run during the historical period 1961-1990. A set of parameter values is considered acceptable if the associated simulation run produces a modern potential vegetation distribution map that is as accurate as one produced by trial-and-error calibration. We expect to confirm that the solution space is non-linear and complex, and that multiple acceptable parameter sets exist. Further we expect to demonstrate that the multiple parameter sets produce significantly divergent future forecasts in NEP, C storage, and ET and runoff; and thereby identify a highly important source of DGVM uncertainty

Estimation of residual stresses in railroad commuter car wheels following manufacture

DOT National Transportation Integrated Search

2003-06-01

A finite element simulation is presented for the prediction of : residual stresses resulting from the heat treatment of railroad : commuter car wheels during manufacture. The quenching and : annealing segments of the wheel manufacturing process are s...

Estimation of residual stresses in railroad commuter car wheels following manufacture

DOT National Transportation Integrated Search

1998-11-01

A finite element simulation is presented for the prediction of residual stresses resulting from the heat treatment of railroad commuter car wheels during manufacture. The quenching and annealing segments of the wheel manufacturing process are simulat...

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.

Parallel implementation of the particle simulation method with dynamic load balancing: Toward realistic geodynamical simulation

NASA Astrophysics Data System (ADS)

Furuichi, M.; Nishiura, D.

2015-12-01

Fully Lagrangian methods such as Smoothed Particle Hydrodynamics (SPH) and Discrete Element Method (DEM) have been widely used to solve the continuum and particles motions in the computational geodynamics field. These mesh-free methods are suitable for the problems with the complex geometry and boundary. In addition, their Lagrangian nature allows non-diffusive advection useful for tracking history dependent properties (e.g. rheology) of the material. These potential advantages over the mesh-based methods offer effective numerical applications to the geophysical flow and tectonic processes, which are for example, tsunami with free surface and floating body, magma intrusion with fracture of rock, and shear zone pattern generation of granular deformation. In order to investigate such geodynamical problems with the particle based methods, over millions to billion particles are required for the realistic simulation. Parallel computing is therefore important for handling such huge computational cost. An efficient parallel implementation of SPH and DEM methods is however known to be difficult especially for the distributed-memory architecture. Lagrangian methods inherently show workload imbalance problem for parallelization with the fixed domain in space, because particles move around and workloads change during the simulation. Therefore dynamic load balance is key technique to perform the large scale SPH and DEM simulation. In this work, we present the parallel implementation technique of SPH and DEM method utilizing dynamic load balancing algorithms toward the high resolution simulation over large domain using the massively parallel super computer system. Our method utilizes the imbalances of the executed time of each MPI process as the nonlinear term of parallel domain decomposition and minimizes them with the Newton like iteration method. In order to perform flexible domain decomposition in space, the slice-grid algorithm is used. Numerical tests show that our approach is suitable for solving the particles with different calculation costs (e.g. boundary particles) as well as the heterogeneous computer architecture. We analyze the parallel efficiency and scalability on the super computer systems (K-computer, Earth simulator 3, etc.).

A tool for simulating parallel branch-and-bound methods

NASA Astrophysics Data System (ADS)

Golubeva, Yana; Orlov, Yury; Posypkin, Mikhail

2016-01-01

The Branch-and-Bound method is known as one of the most powerful but very resource consuming global optimization methods. Parallel and distributed computing can efficiently cope with this issue. The major difficulty in parallel B&B method is the need for dynamic load redistribution. Therefore design and study of load balancing algorithms is a separate and very important research topic. This paper presents a tool for simulating parallel Branchand-Bound method. The simulator allows one to run load balancing algorithms with various numbers of processors, sizes of the search tree, the characteristics of the supercomputer's interconnect thereby fostering deep study of load distribution strategies. The process of resolution of the optimization problem by B&B method is replaced by a stochastic branching process. Data exchanges are modeled using the concept of logical time. The user friendly graphical interface to the simulator provides efficient visualization and convenient performance analysis.

Solvothermal Vapor Annealing of Lamellar Poly(styrene)-block-poly(d,l-lactide) Block Copolymer Thin Films for Directed Self-Assembly Application.

PubMed

Cummins, Cian; Mokarian-Tabari, Parvaneh; Andreazza, Pascal; Sinturel, Christophe; Morris, Michael A

2016-03-01

Solvothermal vapor annealing (STVA) was employed to induce microphase separation in a lamellar forming block copolymer (BCP) thin film containing a readily degradable block. Directed self-assembly of poly(styrene)-block-poly(d,l-lactide) (PS-b-PLA) BCP films using topographically patterned silicon nitride was demonstrated with alignment over macroscopic areas. Interestingly, we observed lamellar patterns aligned parallel as well as perpendicular (perpendicular microdomains to substrate in both cases) to the topography of the graphoepitaxial guiding patterns. PS-b-PLA BCP microphase separated with a high degree of order in an atmosphere of tetrahydrofuran (THF) at an elevated vapor pressure (at approximately 40-60 °C). Grazing incidence small-angle X-ray scattering (GISAXS) measurements of PS-b-PLA films reveal the through-film uniformity of perpendicular microdomains after STVA. Perpendicular lamellar orientation was observed on both hydrophilic and relatively hydrophobic surfaces with a domain spacing (L0) of ∼32.5 nm. The rapid removal of the PLA microdomains is demonstrated using a mild basic solution for the development of a well-defined PS mask template. GISAXS data reveal the through-film uniformity is retained following wet etching. The experimental results in this article demonstrate highly oriented PS-b-PLA microdomains after a short annealing period and facile PLA removal to form porous on-chip etch masks for nanolithography application.

Constructing Cross-Linked Polymer Networks Using Monte Carlo Simulated Annealing Technique for Atomistic Molecular Simulations

DTIC Science & Technology

2014-10-01

the angles and dihedrals that are truly unique will be indicated by the user by editing NewAngleTypesDump and NewDihedralTypesDump. The program ...Atomistic Molecular Simulations 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Robert M Elder, Timothy W Sirk, and...Antechamber program in Assisted Model Building with Energy Refinement (AMBER) Tools to assign partial charges (using the Austin Model 1 [AM1]-bond charge

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.

Parallel, Asynchronous Executive (PAX): System concepts, facilities, and architecture

NASA Technical Reports Server (NTRS)

Jones, W. H.

1983-01-01

The Parallel, Asynchronous Executive (PAX) is a software operating system simulation that allows many computers to work on a single problem at the same time. PAX is currently implemented on a UNIVAC 1100/42 computer system. Independent UNIVAC runstreams are used to simulate independent computers. Data are shared among independent UNIVAC runstreams through shared mass-storage files. PAX has achieved the following: (1) applied several computing processes simultaneously to a single, logically unified problem; (2) resolved most parallel processor conflicts by careful work assignment; (3) resolved by means of worker requests to PAX all conflicts not resolved by work assignment; (4) provided fault isolation and recovery mechanisms to meet the problems of an actual parallel, asynchronous processing machine. Additionally, one real-life problem has been constructed for the PAX environment. This is CASPER, a collection of aerodynamic and structural dynamic problem simulation routines. CASPER is not discussed in this report except to provide examples of parallel-processing techniques.

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

PRATHAM: Parallel Thermal Hydraulics Simulations using Advanced Mesoscopic Methods

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

Joshi, Abhijit S; Jain, Prashant K; Mudrich, Jaime A

2012-01-01

At the Oak Ridge National Laboratory, efforts are under way to develop a 3D, parallel LBM code called PRATHAM (PaRAllel Thermal Hydraulic simulations using Advanced Mesoscopic Methods) to demonstrate the accuracy and scalability of LBM for turbulent flow simulations in nuclear applications. The code has been developed using FORTRAN-90, and parallelized using the message passing interface MPI library. Silo library is used to compact and write the data files, and VisIt visualization software is used to post-process the simulation data in parallel. Both the single relaxation time (SRT) and multi relaxation time (MRT) LBM schemes have been implemented in PRATHAM.more » To capture turbulence without prohibitively increasing the grid resolution requirements, an LES approach [5] is adopted allowing large scale eddies to be numerically resolved while modeling the smaller (subgrid) eddies. In this work, a Smagorinsky model has been used, which modifies the fluid viscosity by an additional eddy viscosity depending on the magnitude of the rate-of-strain tensor. In LBM, this is achieved by locally varying the relaxation time of the fluid.« less

Dust Dynamics in Protoplanetary Disks: Parallel Computing with PVM

NASA Astrophysics Data System (ADS)

de La Fuente Marcos, Carlos; Barge, Pierre; de La Fuente Marcos, Raúl

2002-03-01

We describe a parallel version of our high-order-accuracy particle-mesh code for the simulation of collisionless protoplanetary disks. We use this code to carry out a massively parallel, two-dimensional, time-dependent, numerical simulation, which includes dust particles, to study the potential role of large-scale, gaseous vortices in protoplanetary disks. This noncollisional problem is easy to parallelize on message-passing multicomputer architectures. We performed the simulations on a cache-coherent nonuniform memory access Origin 2000 machine, using both the parallel virtual machine (PVM) and message-passing interface (MPI) message-passing libraries. Our performance analysis suggests that, for our problem, PVM is about 25% faster than MPI. Using PVM and MPI made it possible to reduce CPU time and increase code performance. This allows for simulations with a large number of particles (N ~ 105-106) in reasonable CPU times. The performances of our implementation of the pa! rallel code on an Origin 2000 supercomputer are presented and discussed. They exhibit very good speedup behavior and low load unbalancing. Our results confirm that giant gaseous vortices can play a dominant role in giant planet formation.

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

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.

Finding Maximum Cliques on the D-Wave Quantum Annealer

DOE PAGES

Chapuis, Guillaume; Djidjev, Hristo; Hahn, Georg; ...

2018-05-03

This work assesses the performance of the D-Wave 2X (DW) quantum annealer for finding a maximum clique in a graph, one of the most fundamental and important NP-hard problems. Because the size of the largest graphs DW can directly solve is quite small (usually around 45 vertices), we also consider decomposition algorithms intended for larger graphs and analyze their performance. For smaller graphs that fit DW, we provide formulations of the maximum clique problem as a quadratic unconstrained binary optimization (QUBO) problem, which is one of the two input types (together with the Ising model) acceptable by the machine, andmore » compare several quantum implementations to current classical algorithms such as simulated annealing, Gurobi, and third-party clique finding heuristics. We further estimate the contributions of the quantum phase of the quantum annealer and the classical post-processing phase typically used to enhance each solution returned by DW. We demonstrate that on random graphs that fit DW, no quantum speedup can be observed compared with the classical algorithms. On the other hand, for instances specifically designed to fit well the DW qubit interconnection network, we observe substantial speed-ups in computing time over classical approaches.« less

Electron microscopy observations of radiation damage in irradiated and annealed tungsten

NASA Astrophysics Data System (ADS)

Grzonka, J.; Ciupiński, Ł.; Smalc-Koziorowska, J.; Ogorodnikova, O. V.; Mayer, M.; Kurzydłowski, K. J.

2014-12-01

In the present work tungsten samples were irradiated with W6+ ions with a kinetic energy of 20 MeV in order to simulate radiation damage by fast neutrons. Two samples with cumulative damage of 2.3 and 6.36 displacements per atom were produced. The scanning transmission electron microscopy investigations were carried out in order to determine structure changes resulting from the irradiation. The evolution of the damage with post implantation annealing in the temperature range 673-1100 K was also assessed. Damage profiles were studied at cross-sections. Scanning transmission electron microscopy studies of the lamellae after annealing revealed aggregation of defects and rearrangement as well as partial healing of dislocations at higher temperatures. The results confirm the higher density of radiation-induced dislocations in the near surface area of the sample (1.8 * 1014 m-2) in comparison with a deeper damage area (1.5 * 1014 m-2). Significant decrease of dislocation density was observed after annealing with a concurrent growth of dislocation loops. Transmission electron microscopy analyses show that the dislocation loops are perfect dislocations with the Burgers vectors of b = ½[ 1 1 1].

Finding Maximum Cliques on the D-Wave Quantum Annealer

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

Chapuis, Guillaume; Djidjev, Hristo; Hahn, Georg

This work assesses the performance of the D-Wave 2X (DW) quantum annealer for finding a maximum clique in a graph, one of the most fundamental and important NP-hard problems. Because the size of the largest graphs DW can directly solve is quite small (usually around 45 vertices), we also consider decomposition algorithms intended for larger graphs and analyze their performance. For smaller graphs that fit DW, we provide formulations of the maximum clique problem as a quadratic unconstrained binary optimization (QUBO) problem, which is one of the two input types (together with the Ising model) acceptable by the machine, andmore » compare several quantum implementations to current classical algorithms such as simulated annealing, Gurobi, and third-party clique finding heuristics. We further estimate the contributions of the quantum phase of the quantum annealer and the classical post-processing phase typically used to enhance each solution returned by DW. We demonstrate that on random graphs that fit DW, no quantum speedup can be observed compared with the classical algorithms. On the other hand, for instances specifically designed to fit well the DW qubit interconnection network, we observe substantial speed-ups in computing time over classical approaches.« less

PARALLEL HOP: A SCALABLE HALO FINDER FOR MASSIVE COSMOLOGICAL DATA SETS

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

Skory, Stephen; Turk, Matthew J.; Norman, Michael L.

2010-11-15

Modern N-body cosmological simulations contain billions (10{sup 9}) of dark matter particles. These simulations require hundreds to thousands of gigabytes of memory and employ hundreds to tens of thousands of processing cores on many compute nodes. In order to study the distribution of dark matter in a cosmological simulation, the dark matter halos must be identified using a halo finder, which establishes the halo membership of every particle in the simulation. The resources required for halo finding are similar to the requirements for the simulation itself. In particular, simulations have become too extensive to use commonly employed halo finders, suchmore » that the computational requirements to identify halos must now be spread across multiple nodes and cores. Here, we present a scalable-parallel halo finding method called Parallel HOP for large-scale cosmological simulation data. Based on the halo finder HOP, it utilizes message passing interface and domain decomposition to distribute the halo finding workload across multiple compute nodes, enabling analysis of much larger data sets than is possible with the strictly serial or previous parallel implementations of HOP. We provide a reference implementation of this method as a part of the toolkit {sup yt}, an analysis toolkit for adaptive mesh refinement data that include complementary analysis modules. Additionally, we discuss a suite of benchmarks that demonstrate that this method scales well up to several hundred tasks and data sets in excess of 2000{sup 3} particles. The Parallel HOP method and our implementation can be readily applied to any kind of N-body simulation data and is therefore widely applicable.« less

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.

Fully Parallel MHD Stability Analysis Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Galkin, Sergei; Kim, Jin-Soo; Liu, Yueqiang

2014-10-01

Progress on full parallelization of the plasma stability code MARS will be reported. MARS calculates eigenmodes in 2D axisymmetric toroidal equilibria in MHD-kinetic plasma models. It is a powerful tool for studying MHD and MHD-kinetic instabilities and it is widely used by fusion community. Parallel version of MARS is intended for simulations on local parallel clusters. It will be an efficient tool for simulation of MHD instabilities with low, intermediate and high toroidal mode numbers within both fluid and kinetic plasma models, already implemented in MARS. Parallelization of the code includes parallelization of the construction of the matrix for the eigenvalue problem and parallelization of the inverse iterations algorithm, implemented in MARS for the solution of the formulated eigenvalue problem. Construction of the matrix is parallelized by distributing the load among processors assigned to different magnetic surfaces. Parallelization of the solution of the eigenvalue problem is made by repeating steps of the present MARS algorithm using parallel libraries and procedures. Initial results of the code parallelization will be reported. Work is supported by the U.S. DOE SBIR program.

A hybrid parallel architecture for electrostatic interactions in the simulation of dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Yang, Sheng-Chun; Lu, Zhong-Yuan; Qian, Hu-Jun; Wang, Yong-Lei; Han, Jie-Ping

2017-11-01

In this work, we upgraded the electrostatic interaction method of CU-ENUF (Yang, et al., 2016) which first applied CUNFFT (nonequispaced Fourier transforms based on CUDA) to the reciprocal-space electrostatic computation and made the computation of electrostatic interaction done thoroughly in GPU. The upgraded edition of CU-ENUF runs concurrently in a hybrid parallel way that enables the computation parallelizing on multiple computer nodes firstly, then further on the installed GPU in each computer. By this parallel strategy, the size of simulation system will be never restricted to the throughput of a single CPU or GPU. The most critical technical problem is how to parallelize a CUNFFT in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Furthermore, the upgraded method is capable of computing electrostatic interactions for both the atomistic molecular dynamics (MD) and the dissipative particle dynamics (DPD). Finally, the benchmarks conducted for validation and performance indicate that the upgraded method is able to not only present a good precision when setting suitable parameters, but also give an efficient way to compute electrostatic interactions for huge simulation systems. Program Files doi:http://dx.doi.org/10.17632/zncf24fhpv.1 Licensing provisions: GNU General Public License 3 (GPL) Programming language: C, C++, and CUDA C Supplementary material: The program is designed for effective electrostatic interactions of large-scale simulation systems, which runs on particular computers equipped with NVIDIA GPUs. It has been tested on (a) single computer node with Intel(R) Core(TM) i7-3770@ 3.40 GHz (CPU) and GTX 980 Ti (GPU), and (b) MPI parallel computer nodes with the same configurations. Nature of problem: For molecular dynamics simulation, the electrostatic interaction is the most time-consuming computation because of its long-range feature and slow convergence in simulation space, which approximately take up most of the total simulation time. Although the parallel method CU-ENUF (Yang et al., 2016) based on GPU has achieved a qualitative leap compared with previous methods in electrostatic interactions computation, the computation capability is limited to the throughput capacity of a single GPU for super-scale simulation system. Therefore, we should look for an effective method to handle the calculation of electrostatic interactions efficiently for a simulation system with super-scale size. Solution method: We constructed a hybrid parallel architecture, in which CPU and GPU are combined to accelerate the electrostatic computation effectively. Firstly, the simulation system is divided into many subtasks via domain-decomposition method. Then MPI (Message Passing Interface) is used to implement the CPU-parallel computation with each computer node corresponding to a particular subtask, and furthermore each subtask in one computer node will be executed in GPU in parallel efficiently. In this hybrid parallel method, the most critical technical problem is how to parallelize a CUNFFT (nonequispaced fast Fourier transform based on CUDA) in the parallel strategy, which is conquered effectively by deep-seated research of basic principles and some algorithm skills. Restrictions: The HP-ENUF is mainly oriented to super-scale system simulations, in which the performance superiority is shown adequately. However, for a small simulation system containing less than 106 particles, the mode of multiple computer nodes has no apparent efficiency advantage or even lower efficiency due to the serious network delay among computer nodes, than the mode of single computer node. References: (1) S.-C. Yang, H.-J. Qian, Z.-Y. Lu, Appl. Comput. Harmon. Anal. 2016, http://dx.doi.org/10.1016/j.acha.2016.04.009. (2) S.-C. Yang, Y.-L. Wang, G.-S. Jiao, H.-J. Qian, Z.-Y. Lu, J. Comput. Chem. 37 (2016) 378. (3) S.-C. Yang, Y.-L. Zhu, H.-J. Qian, Z.-Y. Lu, Appl. Chem. Res. Chin. Univ., 2017, http://dx.doi.org/10.1007/s40242-016-6354-5. (4) Y.-L. Zhu, H. Liu, Z.-W. Li, H.-J. Qian, G. Milano, Z.-Y. Lu, J. Comput. Chem. 34 (2013) 2197.

GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

PubMed Central

Jung, Jaewoon; Mori, Takaharu; Kobayashi, Chigusa; Matsunaga, Yasuhiro; Yoda, Takao; Feig, Michael; Sugita, Yuji

2015-01-01

GENESIS (Generalized-Ensemble Simulation System) is a new software package for molecular dynamics (MD) simulations of macromolecules. It has two MD simulators, called ATDYN and SPDYN. ATDYN is parallelized based on an atomic decomposition algorithm for the simulations of all-atom force-field models as well as coarse-grained Go-like models. SPDYN is highly parallelized based on a domain decomposition scheme, allowing large-scale MD simulations on supercomputers. Hybrid schemes combining OpenMP and MPI are used in both simulators to target modern multicore computer architectures. Key advantages of GENESIS are (1) the highly parallel performance of SPDYN for very large biological systems consisting of more than one million atoms and (2) the availability of various REMD algorithms (T-REMD, REUS, multi-dimensional REMD for both all-atom and Go-like models under the NVT, NPT, NPAT, and NPγT ensembles). The former is achieved by a combination of the midpoint cell method and the efficient three-dimensional Fast Fourier Transform algorithm, where the domain decomposition space is shared in real-space and reciprocal-space calculations. Other features in SPDYN, such as avoiding concurrent memory access, reducing communication times, and usage of parallel input/output files, also contribute to the performance. We show the REMD simulation results of a mixed (POPC/DMPC) lipid bilayer as a real application using GENESIS. GENESIS is released as free software under the GPLv2 licence and can be easily modified for the development of new algorithms and molecular models. WIREs Comput Mol Sci 2015, 5:310–323. doi: 10.1002/wcms.1220 PMID:26753008

Fabricating and Characterizing Physical Properties of Electrospun Polypeptide-based Nanofibers

NASA Astrophysics Data System (ADS)

Khadka, Dhan Bahadur

This dissertation has aimed to fabricate polypeptide based biomaterial and characterize physical properties. Electrospinning is used as a tool for the sample fabrication. Project focused on determining the feasibility of electrospinning of certain synthetic polypeptides and certain elastin-like peptides from aqueous feedstocks and to characterize physical properties of polymer aqueous solution, cast film and spun fibers and fiber mats. The research involves peptide design, polymer electrospinning, fibers crosslinking, determining the extent of crosslinking, fibers protease degradation study, fibers stability and self-organization analysis, structure and composition determination by various spectroscopy and microscopy techniques and characterization of mechanical properties of individual suspended fibers. Fiber mats of a synthetic cationic polypeptide poly(L-ornithine) (PLO) and an anionic co-polypeptide of L-glutamic acid and L-tyrosine (PLEY) of defined composition have been produced by electrospinning. Fibers were obtained from polymer aqueous solution at concentrations of 20-45% (w/v) in PLO and at concentrations of 20-60% (w/v) in PLEY. Applied voltage and spinneret-collector distance were also found to influence polymer spinnability and fibers morphology. Oriented fibers were obtained by parallel electrodes geometry. Fiber diameter and morphology was analyzed by scanning electron microscopy (SEM) and atomic force microscopy (AFM). PLO fibers exposed on glutaraldehyde (GTA) vapor rendered fiber mats water-insoluble. A common chemical reagent, carbodiimide was used to crosslink PLEY fibers. Fiber solubility in aqueous solution varied as a function of crosslinking time and crosslinker concentration. Crosslink density has been quantified by a visible-wavelength dye-based method. Degradation of crosslinked fibers by different proteases has been demonstrated. Investigation of crosslinked PLEY fibers has provided insight into the mechanisms of stability at different pH values. Variations in fiber morphology, elemental composition and stability have been studied by microscopy and energy-dispersive X-ray spectroscopy (EDX), following the treatment of samples at different pH values in the 2-12 range. Fiber stability has been interpreted with reference to the pH dependence of the UV absorbance and fluorescence of PLEY chains in solution. The data show that fiber stability is crucially dependent on the extent of side chain ionization, even after crosslinking. Self-organization kinetics of electrospun PLO and PLEY fibers during solvent annealing has been studied. After being crosslinked in situ , fibers were annealed in water at 22 °C. Analysis by Fourier transform infrared spectroscopy (FTIR) has revealed that annealing involved fiber restructuring with an overall time constant of 29 min for PLO and 63 min for PLEY, and that changes in the distribution of polymer conformations occurred during the first 13 min of annealing. There was a substantial decrease in the amount of Na+ bound to PLEY fibers during annealing. Kinetic modeling has indicated that two parallel pathways better account for the annealing trajectory than a single pathway with multiple transition states. Taken together, the results will advance the rational design of polypeptides for peptide-based materials, especially materials prepared by electrospinning. It is believed that this research will increase basic knowledge of polymer electrospinning and advance the development of electrospun materials, especially in medicine and biotechnology. The study has yielded two advances on previous work in the area: avoidance of an animal source of peptides and avoidance of inorganic solvent. The present results thus advance the growing field of peptide-based materials. Non-woven electrospun fiber mats made of polypeptides are increasingly considered attractive for basic research and technology development in biotechnology, medicine and other areas. (Abstract shortened by UMI.)

Hierarchically Ordered Nanopatterns for Spatial Control of Biomolecules

PubMed Central

2015-01-01

The development and study of a benchtop, high-throughput, and inexpensive fabrication strategy to obtain hierarchical patterns of biomolecules with sub-50 nm resolution is presented. A diblock copolymer of polystyrene-b-poly(ethylene oxide), PS-b-PEO, is synthesized with biotin capping the PEO block and 4-bromostyrene copolymerized within the polystyrene block at 5 wt %. These two handles allow thin films of the block copolymer to be postfunctionalized with biotinylated biomolecules of interest and to obtain micropatterns of nanoscale-ordered films via photolithography. The design of this single polymer further allows access to two distinct superficial nanopatterns (lines and dots), where the PEO cylinders are oriented parallel or perpendicular to the substrate. Moreover, we present a strategy to obtain hierarchical mixed morphologies: a thin-film coating of cylinders both parallel and perpendicular to the substrate can be obtained by tuning the solvent annealing and irradiation conditions. PMID:25363506

Hierarchically Ordered Nanopatterns for Spatial Control of Biomolecules

DOE PAGES

Tran, Helen; Ronaldson, Kacey; Bailey, Nevette A.; ...

2014-11-04

We present the development and study of a benchtop, high-throughput, and inexpensive fabrication strategy to obtain hierarchical patterns of biomolecules with sub-50 nm resolution. A diblock copolymer of polystyrene-b-poly(ethylene oxide), PS-b-PEO, is synthesized with biotin capping the PEO block and 4-bromostyrene copolymerized within the polystyrene block at 5 wt %. These two handles allow thin films of the block copolymer to be postfunctionalized with biotinylated biomolecules of interest and to obtain micropatterns of nanoscale-ordered films via photolithography. The design of this single polymer further allows access to two distinct superficial nanopatterns (lines and dots), where the PEO cylinders are orientedmore » parallel or perpendicular to the substrate. Moreover, we present a strategy to obtain hierarchical mixed morphologies: a thin-film coating of cylinders both parallel and perpendicular to the substrate can be obtained by tuning the solvent annealing and irradiation conditions.« less

Application of integration algorithms in a parallel processing environment for the simulation of jet engines

NASA Technical Reports Server (NTRS)

Krosel, S. M.; Milner, E. J.

1982-01-01

The application of Predictor corrector integration algorithms developed for the digital parallel processing environment are investigated. The algorithms are implemented and evaluated through the use of a software simulator which provides an approximate representation of the parallel processing hardware. Test cases which focus on the use of the algorithms are presented and a specific application using a linear model of a turbofan engine is considered. Results are presented showing the effects of integration step size and the number of processors on simulation accuracy. Real time performance, interprocessor communication, and algorithm startup are also discussed.

Parallelized computation for computer simulation of electrocardiograms using personal computers with multi-core CPU and general-purpose GPU.

PubMed

Shen, Wenfeng; Wei, Daming; Xu, Weimin; Zhu, Xin; Yuan, Shizhong

2010-10-01

Biological computations like electrocardiological modelling and simulation usually require high-performance computing environments. This paper introduces an implementation of parallel computation for computer simulation of electrocardiograms (ECGs) in a personal computer environment with an Intel CPU of Core (TM) 2 Quad Q6600 and a GPU of Geforce 8800GT, with software support by OpenMP and CUDA. It was tested in three parallelization device setups: (a) a four-core CPU without a general-purpose GPU, (b) a general-purpose GPU plus 1 core of CPU, and (c) a four-core CPU plus a general-purpose GPU. To effectively take advantage of a multi-core CPU and a general-purpose GPU, an algorithm based on load-prediction dynamic scheduling was developed and applied to setting (c). In the simulation with 1600 time steps, the speedup of the parallel computation as compared to the serial computation was 3.9 in setting (a), 16.8 in setting (b), and 20.0 in setting (c). This study demonstrates that a current PC with a multi-core CPU and a general-purpose GPU provides a good environment for parallel computations in biological modelling and simulation studies. Copyright 2010 Elsevier Ireland Ltd. All rights reserved.

Discrete-State Simulated Annealing For Traveling-Wave Tube Slow-Wave Circuit Optimization

NASA Technical Reports Server (NTRS)

Wilson, Jeffrey D.; Bulson, Brian A.; Kory, Carol L.; Williams, W. Dan (Technical Monitor)

2001-01-01

Algorithms based on the global optimization technique of simulated annealing (SA) have proven useful in designing traveling-wave tube (TWT) slow-wave circuits for high RF power efficiency. The characteristic of SA that enables it to determine a globally optimized solution is its ability to accept non-improving moves in a controlled manner. In the initial stages of the optimization, the algorithm moves freely through configuration space, accepting most of the proposed designs. This freedom of movement allows non-intuitive designs to be explored rather than restricting the optimization to local improvement upon the initial configuration. As the optimization proceeds, the rate of acceptance of non-improving moves is gradually reduced until the algorithm converges to the optimized solution. The rate at which the freedom of movement is decreased is known as the annealing or cooling schedule of the SA algorithm. The main disadvantage of SA is that there is not a rigorous theoretical foundation for determining the parameters of the cooling schedule. The choice of these parameters is highly problem dependent and the designer needs to experiment in order to determine values that will provide a good optimization in a reasonable amount of computational time. This experimentation can absorb a large amount of time especially when the algorithm is being applied to a new type of design. In order to eliminate this disadvantage, a variation of SA known as discrete-state simulated annealing (DSSA), was recently developed. DSSA provides the theoretical foundation for a generic cooling schedule which is problem independent, Results of similar quality to SA can be obtained, but without the extra computational time required to tune the cooling parameters. Two algorithm variations based on DSSA were developed and programmed into a Microsoft Excel spreadsheet graphical user interface (GUI) to the two-dimensional nonlinear multisignal helix traveling-wave amplifier analysis program TWA3. The algorithms were used to optimize the computed RF efficiency of a TWT by determining the phase velocity profile of the slow-wave circuit. The mathematical theory and computational details of the DSSA algorithms will be presented and results will be compared to those obtained with a SA algorithm.

Stress corrosion crack initiation of alloy 600 in PWR primary water

DOE PAGES

Zhai, Ziqing; Toloczko, Mychailo B.; Olszta, Matthew J.; ...

2017-04-27

Stress corrosion crack (SCC) initiation of three mill-annealed alloy 600 heats in simulated pressurized water reactor primary water has been investigated using constant load tests equipped with in-situ direct current potential drop (DCPD) measurement capabilities. SCC initiation times were greatly reduced by a small amount of cold work. Shallow intergranular attack and/or cracks were found on most high-energy grain boundaries intersecting the surface with only a small fraction evolving into larger cracks and intergranular SCC growth. Crack depth profiles were measured and related to DCPD-detected initiation response. Lastly, we discuss processes controlling the SCC initiation in mill-annealed alloy 600.

Stress corrosion crack initiation of alloy 600 in PWR primary water

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

Zhai, Ziqing; Toloczko, Mychailo B.; Olszta, Matthew J.

Stress corrosion crack (SCC) initiation of three mill-annealed alloy 600 heats in simulated pressurized water reactor primary water has been investigated using constant load tests equipped with in-situ direct current potential drop (DCPD) measurement capabilities. SCC initiation times were greatly reduced by a small amount of cold work. Shallow intergranular attack and/or cracks were found on most high-energy grain boundaries intersecting the surface with only a small fraction evolving into larger cracks and intergranular SCC growth. Crack depth profiles were measured and related to DCPD-detected initiation response. Lastly, we discuss processes controlling the SCC initiation in mill-annealed alloy 600.

Dependability analysis of parallel systems using a simulation-based approach. M.S. Thesis

NASA Technical Reports Server (NTRS)

Sawyer, Darren Charles

1994-01-01

The analysis of dependability in large, complex, parallel systems executing real applications or workloads is examined in this thesis. To effectively demonstrate the wide range of dependability problems that can be analyzed through simulation, the analysis of three case studies is presented. For each case, the organization of the simulation model used is outlined, and the results from simulated fault injection experiments are explained, showing the usefulness of this method in dependability modeling of large parallel systems. The simulation models are constructed using DEPEND and C++. Where possible, methods to increase dependability are derived from the experimental results. Another interesting facet of all three cases is the presence of some kind of workload of application executing in the simulation while faults are injected. This provides a completely new dimension to this type of study, not possible to model accurately with analytical approaches.

UAV Mission Planning under Uncertainty

DTIC Science & Technology

2006-06-01

algorithm , adapted from [13] . 57 4-5 Robust Optimization considers only a subset of the feasible region . 61 5-1 Overview of simulation with parameter...incorporates the robust optimization method suggested by Bertsimas and Sim [12], and is solved with a standard Branch- and-Cut algorithm . The chapter... algorithms , and the heuristic methods of Local Search methods and Simulated Annealing. With each method, we attempt to give a review of research that has

Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX

DTIC Science & Technology

2013-08-01

potential for HMX / RDX (3, 9). ...................................................................................8 1 1. Purpose This work...6 dispersion and electrostatic interactions. Constants for the SB potential are given in table 1. 8 Table 1. SB potential for HMX / RDX (3, 9...modeling dislocations in the energetic molecular crystal RDX using the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular

Constitutive Model Calibration via Autonomous Multiaxial Experimentation (Postprint)

DTIC Science & Technology

2016-09-17

test machine. Experimental data is reduced and finite element simulations are conducted in parallel with the test based on experimental strain...data is reduced and finite element simulations are conducted in parallel with the test based on experimental strain conditions. Optimization methods...be used directly in finite element simulations of more complex geometries. Keywords Axial/torsional experimentation • Plasticity • Constitutive model

Parallel Implementation of the Discontinuous Galerkin Method

NASA Technical Reports Server (NTRS)

Baggag, Abdalkader; Atkins, Harold; Keyes, David

1999-01-01

This paper describes a parallel implementation of the discontinuous Galerkin method. Discontinuous Galerkin is a spatially compact method that retains its accuracy and robustness on non-smooth unstructured grids and is well suited for time dependent simulations. Several parallelization approaches are studied and evaluated. The most natural and symmetric of the approaches has been implemented in all object-oriented code used to simulate aeroacoustic scattering. The parallel implementation is MPI-based and has been tested on various parallel platforms such as the SGI Origin, IBM SP2, and clusters of SGI and Sun workstations. The scalability results presented for the SGI Origin show slightly superlinear speedup on a fixed-size problem due to cache effects.

Providing a parallel and distributed capability for JMASS using SPEEDES

NASA Astrophysics Data System (ADS)

Valinski, Maria; Driscoll, Jonathan; McGraw, Robert M.; Meyer, Bob

2002-07-01

The Joint Modeling And Simulation System (JMASS) is a Tri-Service simulation environment that supports engineering and engagement-level simulations. As JMASS is expanded to support other Tri-Service domains, the current set of modeling services must be expanded for High Performance Computing (HPC) applications by adding support for advanced time-management algorithms, parallel and distributed topologies, and high speed communications. By providing support for these services, JMASS can better address modeling domains requiring parallel computationally intense calculations such clutter, vulnerability and lethality calculations, and underwater-based scenarios. A risk reduction effort implementing some HPC services for JMASS using the SPEEDES (Synchronous Parallel Environment for Emulation and Discrete Event Simulation) Simulation Framework has recently concluded. As an artifact of the JMASS-SPEEDES integration, not only can HPC functionality be brought to the JMASS program through SPEEDES, but an additional HLA-based capability can be demonstrated that further addresses interoperability issues. The JMASS-SPEEDES integration provided a means of adding HLA capability to preexisting JMASS scenarios through an implementation of the standard JMASS port communication mechanism that allows players to communicate.

In situ TEM observation of alpha-particle induced annealing of radiation damage in Durango apatite.

PubMed

Li, Weixing; Shen, Yahui; Zhou, Yueqing; Nan, Shuai; Chen, Chien-Hung; Ewing, Rodney C

2017-10-26

A major issue in thermochronology and U-Th-Pb dating is the effect of radiation damage, created by α-recoils from α-decay events, on the diffusion of radiogenic elements (e.g., He and Pb) in host mineral. Up until now, thermal events have been considered as the only source of energy for the recovery of radiation-damage. However, irradiation, such as from the α-particle of the α-decay event, can itself induce damage recovery. Quantification of radiation-induced recovery caused by α-particles during α-decay events has not been possible, as the recovery process at the atomic-scale has been difficult to observe. Here we present details of the dynamics of the amorphous-to-crystalline transition process during α-particle irradiations using in situ transmission electron microscopy (TEM) and consecutive ion-irradiations: 1 MeV Kr 2+ (simulating α-recoil damage), followed by 400 keV He + (simulating α-particle annealing). Upon the He + irradiation, partial recrystallization of the original, fully-amorphous Durango apatite was clearly evident and quantified based on the gradual appearance of new crystalline domains in TEM images and new diffraction maxima in selected area electron diffraction patterns. Thus, α-particle induced annealing occurs and must be considered in models of α-decay event damage and its effect on the diffusion of radiogenic elements in geochronology and thermochronology.

CUBE: Information-optimized parallel cosmological N-body simulation code

NASA Astrophysics Data System (ADS)

Yu, Hao-Ran; Pen, Ue-Li; Wang, Xin

2018-05-01

CUBE, written in Coarray Fortran, is a particle-mesh based parallel cosmological N-body simulation code. The memory usage of CUBE can approach as low as 6 bytes per particle. Particle pairwise (PP) force, cosmological neutrinos, spherical overdensity (SO) halofinder are included.

Efficient parallel simulation of CO2 geologic sequestration insaline aquifers

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

Zhang, Keni; Doughty, Christine; Wu, Yu-Shu

2007-01-01

An efficient parallel simulator for large-scale, long-termCO2 geologic sequestration in saline aquifers has been developed. Theparallel simulator is a three-dimensional, fully implicit model thatsolves large, sparse linear systems arising from discretization of thepartial differential equations for mass and energy balance in porous andfractured media. The simulator is based on the ECO2N module of the TOUGH2code and inherits all the process capabilities of the single-CPU TOUGH2code, including a comprehensive description of the thermodynamics andthermophysical properties of H2O-NaCl- CO2 mixtures, modeling singleand/or two-phase isothermal or non-isothermal flow processes, two-phasemixtures, fluid phases appearing or disappearing, as well as saltprecipitation or dissolution. The newmore » parallel simulator uses MPI forparallel implementation, the METIS software package for simulation domainpartitioning, and the iterative parallel linear solver package Aztec forsolving linear equations by multiple processors. In addition, theparallel simulator has been implemented with an efficient communicationscheme. Test examples show that a linear or super-linear speedup can beobtained on Linux clusters as well as on supercomputers. Because of thesignificant improvement in both simulation time and memory requirement,the new simulator provides a powerful tool for tackling larger scale andmore complex problems than can be solved by single-CPU codes. Ahigh-resolution simulation example is presented that models buoyantconvection, induced by a small increase in brine density caused bydissolution of CO2.« less

Thermal stability of Cu-Cr-Zr alloy processed by equal-channel angular pressing

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

Abib, Khadidja

Thermal stability of a Cu-Cr-Zr alloy processed by equal-channel angular pressing up to16 passes was investigated using isochronal annealing ranging from 250 to 850 °C for 1 h. The microstructure, crystallographic texture and micro hardness of samples were characterized through electron back scatter diffraction and Vickers micro hardness measurements. The recrystallized grain size was stable between 250 °C and 500 °C then increased quickly. The achieved mean grain size, after 1, 4 and 16 ECAP passes, was around 5.5 μm. A discontinuous mode of recrystallization was found to occur and a Particle Simulated Nucleation mechanism was evidenced. The evolution ofmore » the high angle grain boundary fraction increased notably after annealing above 550 °C. The crystallographic texture after isochronal annealing was similar to that of ECAP simple shear, no change of the texture during annealing was observed but only slight intensity variations. Micro hardness of all Cu–Cr–Zr samples showed a hardening with two peaks at 400 and 500 °C associated with precipitation of Cu cluster and Cu{sub 5}Zr phase respectively, followed by a subsequent softening upon increasing the annealing temperature due to recrystallization. - Highlight: •The Cu-1Cr-0.1Zr alloy shows a very good thermal stability up to 550 °C after ECAP. •A discontinuous recrystallization was found to occur and PSN mechanism was evidenced. •The annealing texture was found weak and some new components appear. •Hardening is attributed to the Cr clustering followed by the Cu{sub 51}Zr{sub 14} precipitation. •Softening is a result of recrystallization and grain growth progressing.« less

High-Strength Low-Alloy Steel Strengthened by Multiply Nanoscale Microstructures

NASA Astrophysics Data System (ADS)

Shen, Y. F.; Zuo, L.

Recently, we have being focused on improving the strength without sacrificing ductility of High-strength low-alloy (HSLA) steels by designing nanostructures. Several developments have been obtained, summarized as the following three parts: (a) Depressively nanoscale precipitates: A ferritic steel with finely dispersed precipitates reveals a yield strength of 760 MPa, approximately three times higher than that of conventional Ti-bearing high strength hot-rolled sheet steels, and its ultimate tensile strength reaches 850 MPa with an elongation-to-failure value of 18%. The finely dispersed TiC precipitates in the matrix provide matrix strengthening. The estimated magnitude of precipitation strengthening is around 458 MPa. The effects of the particle size, particle distribution and intrinsic particle strength have been investigated through dislocation dynamics (DD) simulations. The DD results show that strengthening is not only a function of the density of the nano-scale precipitates but also of their size. (b) Ultrafinely ferritic plate: An interstitial-free (IF) steel sheet with a cold-rolling reduction of 75% shows a high tensile strength (710MPa) while preserving a considerable plastic strain (13%). The ductility recovery with increasing the rolling reduction up to 75% is related with the decreasing both in lamellar spacings and cell blocks sizes. (c) Parallel nano-laminated austenite: A composite microstructure consisting of ferrite, bainitic ferrite (BF) laths and retained austenite (RA) platelets has been found for the steel with a chemical composition of 0.19C-0.30Si-1.76Mn-1.52Al (in mass fraction), processed with annealing and bainitic holding. The sample annealed at 820oC (for 120s) and partitioned at 400oC (for 300s) has the best combination of ultimate tensile strength (UTS, 682 MPa) and elongation to failure ( 70%) with about 26% of BF plates 16% RA in its microstructure.

Acceleration of the matrix multiplication of Radiance three phase daylighting simulations with parallel computing on heterogeneous hardware of personal computer

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

Zuo, Wangda; McNeil, Andrew; Wetter, Michael

2013-05-23

Building designers are increasingly relying on complex fenestration systems to reduce energy consumed for lighting and HVAC in low energy buildings. Radiance, a lighting simulation program, has been used to conduct daylighting simulations for complex fenestration systems. Depending on the configurations, the simulation can take hours or even days using a personal computer. This paper describes how to accelerate the matrix multiplication portion of a Radiance three-phase daylight simulation by conducting parallel computing on heterogeneous hardware of a personal computer. The algorithm was optimized and the computational part was implemented in parallel using OpenCL. The speed of new approach wasmore » evaluated using various daylighting simulation cases on a multicore central processing unit and a graphics processing unit. Based on the measurements and analysis of the time usage for the Radiance daylighting simulation, further speedups can be achieved by using fast I/O devices and storing the data in a binary format.« less

Using parallel computing for the display and simulation of the space debris environment

NASA Astrophysics Data System (ADS)

Möckel, M.; Wiedemann, C.; Flegel, S.; Gelhaus, J.; Vörsmann, P.; Klinkrad, H.; Krag, H.

2011-07-01

Parallelism is becoming the leading paradigm in today's computer architectures. In order to take full advantage of this development, new algorithms have to be specifically designed for parallel execution while many old ones have to be upgraded accordingly. One field in which parallel computing has been firmly established for many years is computer graphics. Calculating and displaying three-dimensional computer generated imagery in real time requires complex numerical operations to be performed at high speed on a large number of objects. Since most of these objects can be processed independently, parallel computing is applicable in this field. Modern graphics processing units (GPUs) have become capable of performing millions of matrix and vector operations per second on multiple objects simultaneously. As a side project, a software tool is currently being developed at the Institute of Aerospace Systems that provides an animated, three-dimensional visualization of both actual and simulated space debris objects. Due to the nature of these objects it is possible to process them individually and independently from each other. Therefore, an analytical orbit propagation algorithm has been implemented to run on a GPU. By taking advantage of all its processing power a huge performance increase, compared to its CPU-based counterpart, could be achieved. For several years efforts have been made to harness this computing power for applications other than computer graphics. Software tools for the simulation of space debris are among those that could profit from embracing parallelism. With recently emerged software development tools such as OpenCL it is possible to transfer the new algorithms used in the visualization outside the field of computer graphics and implement them, for example, into the space debris simulation environment. This way they can make use of parallel hardware such as GPUs and Multi-Core-CPUs for faster computation. In this paper the visualization software will be introduced, including a comparison between the serial and the parallel method of orbit propagation. Ways of how to use the benefits of the latter method for space debris simulation will be discussed. An introduction to OpenCL will be given as well as an exemplary algorithm from the field of space debris simulation.

Using parallel computing for the display and simulation of the space debris environment

NASA Astrophysics Data System (ADS)

Moeckel, Marek; Wiedemann, Carsten; Flegel, Sven Kevin; Gelhaus, Johannes; Klinkrad, Heiner; Krag, Holger; Voersmann, Peter

Parallelism is becoming the leading paradigm in today's computer architectures. In order to take full advantage of this development, new algorithms have to be specifically designed for parallel execution while many old ones have to be upgraded accordingly. One field in which parallel computing has been firmly established for many years is computer graphics. Calculating and displaying three-dimensional computer generated imagery in real time requires complex numerical operations to be performed at high speed on a large number of objects. Since most of these objects can be processed independently, parallel computing is applicable in this field. Modern graphics processing units (GPUs) have become capable of performing millions of matrix and vector operations per second on multiple objects simultaneously. As a side project, a software tool is currently being developed at the Institute of Aerospace Systems that provides an animated, three-dimensional visualization of both actual and simulated space debris objects. Due to the nature of these objects it is possible to process them individually and independently from each other. Therefore, an analytical orbit propagation algorithm has been implemented to run on a GPU. By taking advantage of all its processing power a huge performance increase, compared to its CPU-based counterpart, could be achieved. For several years efforts have been made to harness this computing power for applications other than computer graphics. Software tools for the simulation of space debris are among those that could profit from embracing parallelism. With recently emerged software development tools such as OpenCL it is possible to transfer the new algorithms used in the visualization outside the field of computer graphics and implement them, for example, into the space debris simulation environment. This way they can make use of parallel hardware such as GPUs and Multi-Core-CPUs for faster computation. In this paper the visualization software will be introduced, including a comparison between the serial and the parallel method of orbit propagation. Ways of how to use the benefits of the latter method for space debris simulation will be discussed. An introduction of OpenCL will be given as well as an exemplary algorithm from the field of space debris simulation.

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

Joint Optimization of Vertical Component Gravity and Seismic P-wave First Arrivals by Simulated Annealing

NASA Astrophysics Data System (ADS)

Louie, J. N.; Basler-Reeder, K.; Kent, G. M.; Pullammanappallil, S. K.

2015-12-01

Simultaneous joint seismic-gravity optimization improves P-wave velocity models in areas with sharp lateral velocity contrasts. Optimization is achieved using simulated annealing, a metaheuristic global optimization algorithm that does not require an accurate initial model. Balancing the seismic-gravity objective function is accomplished by a novel approach based on analysis of Pareto charts. Gravity modeling uses a newly developed convolution algorithm, while seismic modeling utilizes the highly efficient Vidale eikonal equation traveltime generation technique. Synthetic tests show that joint optimization improves velocity model accuracy and provides velocity control below the deepest headwave raypath. Detailed first arrival picking followed by trial velocity modeling remediates inconsistent data. We use a set of highly refined first arrival picks to compare results of a convergent joint seismic-gravity optimization to the Plotrefa™ and SeisOpt® Pro™ velocity modeling packages. Plotrefa™ uses a nonlinear least squares approach that is initial model dependent and produces shallow velocity artifacts. SeisOpt® Pro™ utilizes the simulated annealing algorithm and is limited to depths above the deepest raypath. Joint optimization increases the depth of constrained velocities, improving reflector coherency at depth. Kirchoff prestack depth migrations reveal that joint optimization ameliorates shallow velocity artifacts caused by limitations in refraction ray coverage. Seismic and gravity data from the San Emidio Geothermal field of the northwest Basin and Range province demonstrate that joint optimization changes interpretation outcomes. The prior shallow-valley interpretation gives way to a deep valley model, while shallow antiformal reflectors that could have been interpreted as antiformal folds are flattened. Furthermore, joint optimization provides a clearer image of the rangefront fault. This technique can readily be applied to existing datasets and could replace the existing strategy of forward modeling to match gravity data.

Short-term prediction of solar energy in Saudi Arabia using automated-design fuzzy logic systems

PubMed Central

2017-01-01

Solar energy is considered as one of the main sources for renewable energy in the near future. However, solar energy and other renewable energy sources have a drawback related to the difficulty in predicting their availability in the near future. This problem affects optimal exploitation of solar energy, especially in connection with other resources. Therefore, reliable solar energy prediction models are essential to solar energy management and economics. This paper presents work aimed at designing reliable models to predict the global horizontal irradiance (GHI) for the next day in 8 stations in Saudi Arabia. The designed models are based on computational intelligence methods of automated-design fuzzy logic systems. The fuzzy logic systems are designed and optimized with two models using fuzzy c-means clustering (FCM) and simulated annealing (SA) algorithms. The first model uses FCM based on the subtractive clustering algorithm to automatically design the predictor fuzzy rules from data. The second model is using FCM followed by simulated annealing algorithm to enhance the prediction accuracy of the fuzzy logic system. The objective of the predictor is to accurately predict next-day global horizontal irradiance (GHI) using previous-day meteorological and solar radiation observations. The proposed models use observations of 10 variables of measured meteorological and solar radiation data to build the model. The experimentation and results of the prediction are detailed where the root mean square error of the prediction was approximately 88% for the second model tuned by simulated annealing compared to 79.75% accuracy using the first model. This results demonstrate a good modeling accuracy of the second model despite that the training and testing of the proposed models were carried out using spatially and temporally independent data. PMID:28806754

Optimization for high-dose-rate brachytherapy of cervical cancer with adaptive simulated annealing and gradient descent.

PubMed

Yao, Rui; Templeton, Alistair K; Liao, Yixiang; Turian, Julius V; Kiel, Krystyna D; Chu, James C H

2014-01-01

To validate an in-house optimization program that uses adaptive simulated annealing (ASA) and gradient descent (GD) algorithms and investigate features of physical dose and generalized equivalent uniform dose (gEUD)-based objective functions in high-dose-rate (HDR) brachytherapy for cervical cancer. Eight Syed/Neblett template-based cervical cancer HDR interstitial brachytherapy cases were used for this study. Brachytherapy treatment plans were first generated using inverse planning simulated annealing (IPSA). Using the same dwell positions designated in IPSA, plans were then optimized with both physical dose and gEUD-based objective functions, using both ASA and GD algorithms. Comparisons were made between plans both qualitatively and based on dose-volume parameters, evaluating each optimization method and objective function. A hybrid objective function was also designed and implemented in the in-house program. The ASA plans are higher on bladder V75% and D2cc (p=0.034) and lower on rectum V75% and D2cc (p=0.034) than the IPSA plans. The ASA and GD plans are not significantly different. The gEUD-based plans have higher homogeneity index (p=0.034), lower overdose index (p=0.005), and lower rectum gEUD and normal tissue complication probability (p=0.005) than the physical dose-based plans. The hybrid function can produce a plan with dosimetric parameters between the physical dose-based and gEUD-based plans. The optimized plans with the same objective value and dose-volume histogram could have different dose distributions. Our optimization program based on ASA and GD algorithms is flexible on objective functions, optimization parameters, and can generate optimized plans comparable with IPSA. Copyright © 2014 American Brachytherapy Society. Published by Elsevier Inc. All rights reserved.

Short-term prediction of solar energy in Saudi Arabia using automated-design fuzzy logic systems.

PubMed

Almaraashi, Majid

2017-01-01

Solar energy is considered as one of the main sources for renewable energy in the near future. However, solar energy and other renewable energy sources have a drawback related to the difficulty in predicting their availability in the near future. This problem affects optimal exploitation of solar energy, especially in connection with other resources. Therefore, reliable solar energy prediction models are essential to solar energy management and economics. This paper presents work aimed at designing reliable models to predict the global horizontal irradiance (GHI) for the next day in 8 stations in Saudi Arabia. The designed models are based on computational intelligence methods of automated-design fuzzy logic systems. The fuzzy logic systems are designed and optimized with two models using fuzzy c-means clustering (FCM) and simulated annealing (SA) algorithms. The first model uses FCM based on the subtractive clustering algorithm to automatically design the predictor fuzzy rules from data. The second model is using FCM followed by simulated annealing algorithm to enhance the prediction accuracy of the fuzzy logic system. The objective of the predictor is to accurately predict next-day global horizontal irradiance (GHI) using previous-day meteorological and solar radiation observations. The proposed models use observations of 10 variables of measured meteorological and solar radiation data to build the model. The experimentation and results of the prediction are detailed where the root mean square error of the prediction was approximately 88% for the second model tuned by simulated annealing compared to 79.75% accuracy using the first model. This results demonstrate a good modeling accuracy of the second model despite that the training and testing of the proposed models were carried out using spatially and temporally independent data.

Characterization of Novel Thin-Films and Structures for Integrated Circuit and Photovoltaic Applications

NASA Astrophysics Data System (ADS)

Zhao, Zhao

Thin films have been widely used in various applications. This research focuses on the characterization of novel thin films in the integrated circuits and photovoltaic techniques. The ion implanted layer in silicon can be treated as ion implanted thin film, which plays an essential role in the integrated circuits fabrication. Novel rapid annealing methods, i.e. microwave annealing and laser annealing, are conducted to activate ion dopants and repair the damages, and then are compared with the conventional rapid thermal annealing (RTA). In terms of As+ and P+ implanted Si, the electrical and structural characterization confirms that the microwave and laser annealing can achieve more efficient dopant activation and recrystallization than conventional RTA. The efficient dopant activation in microwave annealing is attributed to ion hopping under microwave field, while the liquid phase growth in laser annealing provides its efficient dopant activation. The characterization of dopants diffusion shows no visible diffusion after microwave annealing, some extent of end range of diffusion after RTA, and significant dopant diffusion after laser annealing. For photovoltaic applications, an indium-free novel three-layer thin-film structure (transparent composited electrode (TCE)) is demonstrated as a promising transparent conductive electrode for solar cells. The characterization of TCE mainly focuses on its optical and electrical properties. Transfer matrix method for optical transmittance calculation is validated and proved to be a desirable method for predicting transmittance of TCE containing continuous metal layer, and can estimate the trend of transmittance as the layer thickness changes. TiO2/Ag/TiO2 (TAgT) electrode for organic solar cells (OSCs) is then designed using numerical simulation and shows much higher Haacke figure of merit than indium tin oxide (ITO). In addition, TAgT based OSC shows better performance than ITO based OSC when compatible hole transfer layer is employed. The electrical and structural characterization of hole transfer layers (HTLs) in OSCs reveals MoO3 is the compatible HTL for TAgT anode. In the end, the reactive ink printed Ag film for solar cell contact application is studied by characterizing its electromigration lifetime. A percolative model is proposed and validated for predicting the resistivity and lifetime of printed Ag thin films containing porous structure.

Developing parallel GeoFEST(P) using the PYRAMID AMR library

NASA Technical Reports Server (NTRS)

Norton, Charles D.; Lyzenga, Greg; Parker, Jay; Tisdale, Robert E.

2004-01-01

The PYRAMID parallel unstructured adaptive mesh refinement (AMR) library has been coupled with the GeoFEST geophysical finite element simulation tool to support parallel active tectonics simulations. Specifically, we have demonstrated modeling of coseismic and postseismic surface displacement due to a simulated Earthquake for the Landers system of interacting faults in Southern California. The new software demonstrated a 25-times resolution improvement and a 4-times reduction in time to solution over the sequential baseline milestone case. Simulations on workstations using a few tens of thousands of stress displacement finite elements can now be expanded to multiple millions of elements with greater than 98% scaled efficiency on various parallel platforms over many hundreds of processors. Our most recent work has demonstrated that we can dynamically adapt the computational grid as stress grows on a fault. In this paper, we will describe the major issues and challenges associated with coupling these two programs to create GeoFEST(P). Performance and visualization results will also be described.

Parallel Discrete Molecular Dynamics Simulation With Speculation and In-Order Commitment*†

PubMed Central

Khan, Md. Ashfaquzzaman; Herbordt, Martin C.

2011-01-01

Discrete molecular dynamics simulation (DMD) uses simplified and discretized models enabling simulations to advance by event rather than by timestep. DMD is an instance of discrete event simulation and so is difficult to scale: even in this multi-core era, all reported DMD codes are serial. In this paper we discuss the inherent difficulties of scaling DMD and present our method of parallelizing DMD through event-based decomposition. Our method is microarchitecture inspired: speculative processing of events exposes parallelism, while in-order commitment ensures correctness. We analyze the potential of this parallelization method for shared-memory multiprocessors. Achieving scalability required extensive experimentation with scheduling and synchronization methods to mitigate serialization. The speed-up achieved for a variety of system sizes and complexities is nearly 6× on an 8-core and over 9× on a 12-core processor. We present and verify analytical models that account for the achieved performance as a function of available concurrency and architectural limitations. PMID:21822327

Parallel Discrete Molecular Dynamics Simulation With Speculation and In-Order Commitment.

PubMed

Khan, Md Ashfaquzzaman; Herbordt, Martin C

2011-07-20

Discrete molecular dynamics simulation (DMD) uses simplified and discretized models enabling simulations to advance by event rather than by timestep. DMD is an instance of discrete event simulation and so is difficult to scale: even in this multi-core era, all reported DMD codes are serial. In this paper we discuss the inherent difficulties of scaling DMD and present our method of parallelizing DMD through event-based decomposition. Our method is microarchitecture inspired: speculative processing of events exposes parallelism, while in-order commitment ensures correctness. We analyze the potential of this parallelization method for shared-memory multiprocessors. Achieving scalability required extensive experimentation with scheduling and synchronization methods to mitigate serialization. The speed-up achieved for a variety of system sizes and complexities is nearly 6× on an 8-core and over 9× on a 12-core processor. We present and verify analytical models that account for the achieved performance as a function of available concurrency and architectural limitations.

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.

A parallel implementation of an off-lattice individual-based model of multicellular populations

NASA Astrophysics Data System (ADS)

Harvey, Daniel G.; Fletcher, Alexander G.; Osborne, James M.; Pitt-Francis, Joe

2015-07-01

As computational models of multicellular populations include ever more detailed descriptions of biophysical and biochemical processes, the computational cost of simulating such models limits their ability to generate novel scientific hypotheses and testable predictions. While developments in microchip technology continue to increase the power of individual processors, parallel computing offers an immediate increase in available processing power. To make full use of parallel computing technology, it is necessary to develop specialised algorithms. To this end, we present a parallel algorithm for a class of off-lattice individual-based models of multicellular populations. The algorithm divides the spatial domain between computing processes and comprises communication routines that ensure the model is correctly simulated on multiple processors. The parallel algorithm is shown to accurately reproduce the results of a deterministic simulation performed using a pre-existing serial implementation. We test the scaling of computation time, memory use and load balancing as more processes are used to simulate a cell population of fixed size. We find approximate linear scaling of both speed-up and memory consumption on up to 32 processor cores. Dynamic load balancing is shown to provide speed-up for non-regular spatial distributions of cells in the case of a growing population.

Octree-based, GPU implementation of a continuous cellular automaton for the simulation of complex, evolving surfaces

NASA Astrophysics Data System (ADS)

Ferrando, N.; Gosálvez, M. A.; Cerdá, J.; Gadea, R.; Sato, K.

2011-03-01

Presently, dynamic surface-based models are required to contain increasingly larger numbers of points and to propagate them over longer time periods. For large numbers of surface points, the octree data structure can be used as a balance between low memory occupation and relatively rapid access to the stored data. For evolution rules that depend on neighborhood states, extended simulation periods can be obtained by using simplified atomistic propagation models, such as the Cellular Automata (CA). This method, however, has an intrinsic parallel updating nature and the corresponding simulations are highly inefficient when performed on classical Central Processing Units (CPUs), which are designed for the sequential execution of tasks. In this paper, a series of guidelines is presented for the efficient adaptation of octree-based, CA simulations of complex, evolving surfaces into massively parallel computing hardware. A Graphics Processing Unit (GPU) is used as a cost-efficient example of the parallel architectures. For the actual simulations, we consider the surface propagation during anisotropic wet chemical etching of silicon as a computationally challenging process with a wide-spread use in microengineering applications. A continuous CA model that is intrinsically parallel in nature is used for the time evolution. Our study strongly indicates that parallel computations of dynamically evolving surfaces simulated using CA methods are significantly benefited by the incorporation of octrees as support data structures, substantially decreasing the overall computational time and memory usage.

Tough2{_}MP: A parallel version of TOUGH2

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

Zhang, Keni; Wu, Yu-Shu; Ding, Chris

2003-04-09

TOUGH2{_}MP is a massively parallel version of TOUGH2. It was developed for running on distributed-memory parallel computers to simulate large simulation problems that may not be solved by the standard, single-CPU TOUGH2 code. The new code implements an efficient massively parallel scheme, while preserving the full capacity and flexibility of the original TOUGH2 code. The new software uses the METIS software package for grid partitioning and AZTEC software package for linear-equation solving. The standard message-passing interface is adopted for communication among processors. Numerical performance of the current version code has been tested on CRAY-T3E and IBM RS/6000 SP platforms. Inmore » addition, the parallel code has been successfully applied to real field problems of multi-million-cell simulations for three-dimensional multiphase and multicomponent fluid and heat flow, as well as solute transport. In this paper, we will review the development of the TOUGH2{_}MP, and discuss the basic features, modules, and their applications.« less

Parallel VLSI architecture emulation and the organization of APSA/MPP

NASA Technical Reports Server (NTRS)

Odonnell, John T.

1987-01-01

The Applicative Programming System Architecture (APSA) combines an applicative language interpreter with a novel parallel computer architecture that is well suited for Very Large Scale Integration (VLSI) implementation. The Massively Parallel Processor (MPP) can simulate VLSI circuits by allocating one processing element in its square array to an area on a square VLSI chip. As long as there are not too many long data paths, the MPP can simulate a VLSI clock cycle very rapidly. The APSA circuit contains a binary tree with a few long paths and many short ones. A skewed H-tree layout allows every processing element to simulate a leaf cell and up to four tree nodes, with no loss in parallelism. Emulation of a key APSA algorithm on the MPP resulted in performance 16,000 times faster than a Vax. This speed will make it possible for the APSA language interpreter to run fast enough to support research in parallel list processing algorithms.