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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Generation of Reversible C++ Code for Optimistic Parallel Discrete Event Simulation

The reversible execution of C/C++ code has been a target of research and engineering for more than a decade as reversible computation has become a central notion in large-scale parallel discrete event simulation (PDES). The simulation models that are implemented for PDES are of increasing complexity and size and require various language features to support abstraction, encapsulation, and composition when building a simulation model. In this paper, we focus on parallel simulation models that are written with user-defined C++ abstractions and abstractions of the C++ Standard Library. We present an approach based on incremental state saving for establishing reversibility of C++ and an evaluation for a kinetic Monte-Carlo simulation implemented in C++. Although a significant runtime overhead is introduced with our technique, it is an enormous win that it allows using the entire C++ language, and has that code automatically transformed into reversible code to enable parallel execution with the Rensselaer’s optimistic simulation system (ROSS).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A parallel evolutionary multiple-try metropolis Markov chain Monte Carlo algorithm for sampling spatial partitions

We develop an Evolutionary Markov Chain Monte Carlo (EMCMC) algorithm for sampling spatial partitions that lie within a large, complex, and constrained spatial state space. Our algorithm combines the advantages of evolutionary algorithms (EAs) as optimization heuristics for state space traversal and the theoretical convergence properties of Markov Chain Monte Carlo algorithms for sampling from unknown distributions. Local optimality information that is identified via a directed search by our optimization heuristic is used to adaptively update a Markov chain in a promising direction within the framework of a Multiple-Try Metropolis Markov Chain model that incorporates a generalized Metropolis-Hastings ratio. We further expand the reach of our EMCMC algorithm by harnessing the computational power afforded by massively parallel computing architecture through the integration of a parallel EA framework that guides Markov chains running in parallel.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

IOPro: a parallel I/O profiling and visualization framework for high-performance storage systems

Efficient execution of large-scale scientific applications requires high-performance computing systems designed to meet the I/O requirements. To achieve high-performance, such data-intensive parallel applications use a multi-layer layer I/O software stack, which consists of high-level I/O libraries such as PnetCDF and HDF5, the MPI library, and parallel file systems. To design efficient parallel scientific applications, understanding the complicated flow of I/O operations and the involved interactions among the libraries is quintessential. Such comprehension helps identify I/O bottlenecks and thus exploits the potential performance in different layers of the storage hierarchy. To profile the performance of individual components in the I/O stack and to understand complex interactions among them, we have implemented a GUI-based integrated profiling and analysis framework, IOPro. IOPro automatically generates an instrumented I/O stack, runs applications on it, and visualizes detailed statistics based on the user-specified metrics of interest. We present experimental results from two different real-life applications and show how our framework can be used in practice. By generating an end-to-end trace of the whole I/O stack and pinpointing I/O interference, IOPro aids in understanding I/O behavior and improving the I/O performance significantly.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Characterization of Harmonic Signal Acquisition with Parallel Dipole and Multipole Detectors

Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) is a powerful instrument for the study of complex biological samples due to its high resolution and mass measurement accuracy. However, the relatively long signal acquisition periods needed to achieve high resolution can serve to limit applications of FTICR-MS. The use of multiple pairs of detector electrodes enables detection of harmonic frequencies present at integer multiples of the fundamental cyclotron frequency, and the obtained resolving power for a given acquisition period increases linearly with the order of harmonic signal. However, harmonic signal detection also increases spectral complexity and presents challenges for interpretation. In the present work, ICR cells with independent dipole and harmonic detection electrodes and preamplifiers are demonstrated. A benefit of this approach is the ability to independently acquire fundamental and multiple harmonic signals in parallel using the same ions under identical conditions, enabling direct comparison of achieved performance as parameters are varied. Spectra from harmonic signals showed generally higher resolving power than spectra acquired with fundamental signals and equal signal duration. In addition, the maximum observed signal to noise (S/N) ratio from harmonic signals exceeded that of fundamental signals by 50 to 100%. Finally, parallel detection of fundamental and harmonic signals enables deconvolution of overlapping harmonic signals since observed fundamental frequencies can be used to unambiguously calculate all possible harmonic frequencies. Thus, the present application of parallel fundamental and harmonic signal acquisition offers a general approach to improve utilization of harmonic signals to yield high-resolution spectra with decreased acquisition time. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Time-parallel solutions to differential equations via functional optimization

We describe an approach to solving a generic time-dependent differential equation (DE) that recasts the problem as a functional optimization one. The techniques employed to solve for the functional minimum, which we relate to the Sobolev Gradient method, allow for large-scale parallelization in time, and therefore potential faster “wall-clock” time computing on machines with significant parallel computing capacity. We are able to come up with numerous different discretizations and approximations for our optimization-derived equations, each of which either puts an existing approach, the Parareal method, in an optimization context, or provides a new time-parallel (TP) scheme with potentially faster convergence to the DE solution. We describe how the approach is particularly effective for solving multiscale DEs and present TP schemes that incorporate two different solution scales. Sample results are provided for three differential equations, solved with TP schemes, and we discuss how the choice of TP scheme can have an orders of magnitude effect on the accuracy or convergence rate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Parallel quantum computing simulations via quantum accelerator platform virtualization

Quantum circuit execution is a central task in quantum computation. Due to inherent quantum-mechanical constraints, quantum computing workflows often involve a considerable number of independent measurements over a large set of slightly different quantum circuits. Here we discuss a simple model for parallelizing such quantum circuit executions that is based on introducing a large array of virtual quantum processing units (mapped to HPC nodes in our case) as a parallel quantum computing platform. Implemented within the XACC framework, the model can readily take advantage of its backend-agnostic features, enabling parallel quantum computing/simulation over any target backend supported by XACC. We illustrate the performance of this approach by demonstrating strong scaling in two pertinent domain science problems, namely in computing the gradients for the multi-contracted variational quantum eigensolver and in data-driven quantum circuit learning, where we vary the number of qubits and the number of circuit layers. Here, the latter simulation leverages the cuQuantum library to run efficiently on GPU-accelerated HPC platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size

A highly efficient program of massively parallel calculations for electron dynamics has been developed in an effort to apply the method to optical response of nanostructures of more than ten-nanometers in size. The approach is based on time-dependent density functional theory calculations in real-time and real-space. The computational code is implemented by using simple algorithms with a finite-difference method in space derivative and Taylor expansion in time-propagation. Since the computational program is free from the algorithms of eigenvalue problems and fast-Fourier-transformation, which are usually implemented in conventional quantum chemistry or band structure calculations, it is highly suitable for massively parallel calculations. Benchmark calculations using the K computer at RIKEN demonstrate that the parallel efficiency of the program is very high on more than 60 000 CPU cores. The method is applied to optical response of arrays of C{sub 60} orderly nanostructures of more than 10 nm in size. The computed absorption spectrum is in good agreement with the experimental observation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Osmotic control of the spacing of parallel shear cracks in shale growing subcritically in geologic past

The geological genesis of natural cracks in sedimentary rocks such as shale is a problem that needs to be understood to improve the technology of hydraulic fracturing as well as deep sequestration of harmful fluids. Why are the vertical natural cracks roughly parallel and equidistant, and why is the spacing roughly 10 cm rather than 1 cm or 100 cm? Fracture mechanics of critical cracks cannot answer this question. Neither can the material heterogeneity. The growth of critical parallel cracks is impossible because the relative crack face displacements would immediately localize into one crack, leading to an earthquake. The cracks must have formed, on the tectonic time scale, by a slow growth of subcritical shear cracks governed by the Charles-Evans law. The idea advanced here is that what controls the crack spacing is the balance between the reduction, due to shear dilatancy, of the concentration of ions such as Na + and Cl - in each fracture process zone (PFZ), which decelerates the cracks, and the restoration of ion concentration by diffusion of ions from the space between the cracks into the FPZ. This diffusion of water is driven mainly by the osmotic pressure gradient, which offsets the deceleration and depends strongly on the crack spacing. A simple analytical solution of the steady state is rendered possible by approximating the ion concentration profiles between adjacent cracks by parabolic arcs. Applying this theory to Woodford shale yields the approximate crack spacing of 10 cm, which is realistic. Furthermore, the stability of unlimited parallel mode II frictional crack growth is proven by examining the second variation of the free energy. Water concentration drop in the FPZ due to shear dilatancy and its restoration by water diffusion from the inter-crack space have similar effect, although probably much weaker.

42 ENGINEERING↗
DOE OSTI2020

Parallel algorithms for finding connected components using linear algebra

Finding connected components is one of the most widely used operations on a graph. Optimal serial algorithms for the problem have been known for half a century, and many competing parallel algorithms have been proposed over the last several decades under various different models of parallel computation. This paper presents a class of parallel connected-component algorithms designed using linear-algebraic primitives. These algorithms are based on a PRAM algorithm by Shiloach and Vishkin and can be designed using standard GraphBLAS operations. Here, we demonstrate two algorithms of this class, one named LACC for Linear Algebraic Connected Components, and the other named FastSV which can be regarded as LACC’s simplification. With the support of the highly-scalable Combinatorial BLAS library, LACC and FastSV outperform the previous state-of-the-art algorithm by a factor of up to 12x for small to medium scale graphs. For large graphs with more than 50B edges, LACC and FastSV scale to 4K nodes (262K cores) of a Cray XC40 supercomputer and outperform previous algorithms by a significant margin. This remarkable performance is accomplished by (1) exploiting sparsity that was not present in the original PRAM algorithm formulation, (2) using high-performance primitives of Combinatorial BLAS, and (3) identifying hot spots and optimizing them away by exploiting algorithmic insights.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Hybrid-view programming of nuclear fusion simulation code in the PGAS parallel programming language XcalableMP

Recently, the Partitioned Global Address Space (PGAS) parallel programming model has emerged as a usable distributed memory programming model. XcalableMP (XMP) is a PGAS parallel programming language that extends base languages such as C and Fortran with directives in OpenMP-like style. XMP supports a global-view model that allows programmers to define global data and to map them to a set of processors, which execute the distributed global data as a single thread. In XMP, the concept of a coarray is also employed for local-view programming. In this study, we port Gyrokinetic Toroidal Code - Princeton (GTC-P), which is a three-dimensional gyrokinetic PIC code developed at Princeton University to study the microturbulence phenomenon in magnetically confined fusion plasmas, to XMP as an example of hybrid memory model coding with the global-view and local-view programming models. In local-view programming, the coarray notation is simple and intuitive compared with Message Passing Interface (MPI) programming while the performance is comparable to that of the MPI version. Thus, because the global-view programming model is suitable for expressing the data parallelism for a field of grid space data, we implement a hybrid-view version using a global-view programming model to compute the field and a local-view programming model to compute the movement of particles. Finally, the performance is degraded by 20% compared with the original MPI version, but the hybrid-view version facilitates more natural data expression for static grid space data (in the global-view model) and dynamic particle data (in the local-view model), and it also increases the readability of the code for higher productivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A parallel-kinetic-perpendicular-moment model for magnetised plasmas

We describe a new model for the study of weakly collisional, magnetised plasmas derived from exploiting the separation of the dynamics parallel and perpendicular to the magnetic field. This unique system of equations retains the particle dynamics parallel to the magnetic field while approximating the perpendicular dynamics through a spectral expansion in the perpendicular degrees of freedom, analogous to moment-based fluid approaches. In so doing, a hybrid approach is obtained that is computationally efficient enough to allow for larger-scale modelling of plasma systems while eliminating a source of difficulty in deriving fluid equations applicable to magnetised plasmas. We connect this system of equations to historical asymptotic models and discuss advantages and disadvantages of this approach, including the extension of this parallel-kinetic-perpendicular moment beyond the typical region of validity of these more traditional asymptotic models. This paper forms the first of a multi-part series on this new model, covering the theory and derivation, alongside demonstration benchmarks of this approach that include shocks and magnetic reconnection.

astrophysical plasmas↗
DOE OSTI2025

High-throughput synthesis of high-entropy alloys via parallelized electric field assisted sintering

Materials discovery and design is an expensive and time-consuming process, though necessary to advance many engineering fields. In this work, a novel tooling design is utilized in conjunction with electric field assisted sintering (EFAS) to effectively create a new high-throughput synthesis technique: parallelized EFAS. Through this technique, a wide range of material compositions and geometries can be synthesized in parallel as isolated samples or as part of contiguous arrays. Multiple tooling designs are explored to examine both the flexibility and limitations of the technique. A series of increasing complex alloys is produced simultaneously using in situ alloying, beginning with pure Ni and adding equimolar constituents up to the septenary high-entropy alloy AlCoCrCuFeMnNi. Microstructural characterization reveals each sample is effectively fully dense and chemically homogenous while exhibiting phases in agreement with CALPHAD predictions. Scalability of parallelized EFAS is then experimentally demonstrated and the implications for materials discovery and automation are discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2014

Parallel continuous simulated tempering and its applications in large-scale molecular simulations

In this paper, we introduce a parallel continuous simulated tempering (PCST) method for enhanced sampling in studying large complex systems. It mainly inherits the continuous simulated tempering (CST) method in our previous studies [C. Zhang and J. Ma, J. Chem. Phys. 130, 194112 (2009); C. Zhang and J. Ma, J. Chem. Phys. 132, 244101 (2010)], while adopts the spirit of parallel tempering (PT), or replica exchange method, by employing multiple copies with different temperature distributions. Differing from conventional PT methods, despite the large stride of total temperature range, the PCST method requires very few copies of simulations, typically 2–3 copies, yet it is still capable of maintaining a high rate of exchange between neighboring copies. Furthermore, in PCST method, the size of the system does not dramatically affect the number of copy needed because the exchange rate is independent of total potential energy, thus providing an enormous advantage over conventional PT methods in studying very large systems. The sampling efficiency of PCST was tested in two-dimensional Ising model, Lennard-Jones liquid and all-atom folding simulation of a small globular protein trp-cage in explicit solvent. The results demonstrate that the PCST method significantly improves sampling efficiency compared with other methods and it is particularly effective in simulating systems with long relaxation time or correlation time. We expect the PCST method to be a good alternative to parallel tempering methods in simulating large systems such as phase transition and dynamics of macromolecules in explicit solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Parallel vacuum arc discharge with microhollow array dielectric and anode

An electrode configuration with microhollow array dielectric and anode was developed to obtain parallel vacuum arc discharge. Compared with the conventional electrodes, more than 10 parallel microhollow discharges were ignited for the new configuration, which increased the discharge area significantly and made the cathode eroded more uniformly. The vacuum discharge channel number could be increased effectively by decreasing the distances between holes or increasing the arc current. Experimental results revealed that plasmas ejected from the adjacent hollow and the relatively high arc voltage were two key factors leading to the parallel discharge. The characteristics of plasmas in the microhollow were investigated as well. The spectral line intensity and electron density of plasmas in microhollow increased obviously with the decease of the microhollow diameter.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A mirror for lab-based quasi-monochromatic parallel x-rays

A multilayered parabolic mirror with six W/Al bilayers was designed and fabricated to generate monochromatic parallel x-rays using a lab-based x-ray source. Using this mirror, curved bright bands were obtained in x-ray images as reflected x-rays. The parallelism of the reflected x-rays was investigated using the shape of the bands. The intensity and monochromatic characteristics of the reflected x-rays were evaluated through measurements of the x-ray spectra in the band. High intensity, nearly monochromatic, and parallel x-rays, which can be used for high resolution x-ray microscopes and local radiation therapy systems, were obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Parallel heat flux and flow acceleration in open field line plasmas with magnetic trapping

The magnetic field strength modulation in a tokamak scrape-off layer (SOL) provides both flux expansion next to the divertor plates and magnetic trapping in a large portion of the SOL. Previously, we have focused on a flux expander with long mean-free-path, motivated by the high temperature and low density edge anticipated for an absorbing boundary enabled by liquid lithium surfaces. Here, the effects of magnetic trapping and a marginal collisionality on parallel heat flux and parallel flow acceleration are examined. The various transport mechanisms are captured by kinetic simulations in a simple but representative mirror-expander geometry. The observed parallel flow acceleration is interpreted and elucidated with a modified Chew-Goldberger-Low model that retains temperature anisotropy and finite collisionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Parallel equilibrium current effect on existence of reversed shear Alfvén eigenmodes

A new fast global eigenvalue code, where the terms are segregated according to their physics contents, is developed to study Alfvén modes in tokamak plasmas, particularly, the reversed shear Alfvén eigenmode (RSAE). Numerical calculations show that the parallel equilibrium current corresponding to the kink term is strongly unfavorable for the existence of the RSAE. An improved criterion for the RSAE existence is given for with and without the parallel equilibrium current. In the limits of ideal magnetohydrodynamics (MHD) and zero-pressure, the toroidicity effect is the main possible favorable factor for the existence of the RSAE, which is however usually small. This suggests that it is necessary to include additional physics such as kinetic term in the MHD model to overcome the strong unfavorable effect of the parallel current in order to enable the existence of RSAE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Probability of relativistic electron trapping by parallel and oblique whistler-mode waves in Earth's radiation belts

We investigate electron trapping by high-amplitude whistler-mode waves propagating at small as well as large angles relative to geomagnetic field lines. The inhomogeneity of the background magnetic field can result in an effective acceleration of trapped particles. Here, we derive useful analytical expressions for the probability of electron trapping by both parallel and oblique waves, paving the way for a full analytical description of trapping effects on the particle distribution. Numerical integrations of particle trajectories allow to demonstrate the accuracy of the derived analytical estimates. For realistic wave amplitudes, the levels of probabilities of trapping are generally comparable for oblique and parallel waves, but they turn out to be most efficient over complementary energy ranges. Trapping acceleration of <100 keV electrons is mainly provided by oblique waves, while parallel waves are responsible for the trapping acceleration of >100 keV electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗