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DOE OSTI2021

Expanded Capabilities and Opportunities for Virtual Beamline Code

In the 25 years since LLNL broke ground on the National Ignition Facility (NIF) - a cornerstone of the National Nuclear Security Administration’s Stockpile Stewardship Program - the NIF and Photon Science (NIF&PS) Directorate has steadily pushed the boundaries of laser physics, nonlinear optics, and photonics in service of inertial confinement fusion experiments, and advanced photon sources development. Beyond the 192 beamlines of the primary laser facility with its world-record energy and fusion yields, NIF&PS capabilities have expanded to include chirped-pulse amplification, kilojoule petawatt-class short-pulse systems to generate hard x-ray radiographic probes, high-average power lasers as secondary sources for generation or wake field particle acceleration along directed energy applications, and other scientific pursuits. The Computing Directorate partners with NIF&PS on numerous projects and technologies from diagnostic measurements and high performance control systems to data analysis, information technology infrastructure, and scientific simulation code development. “This strong collaboration enables cutting-edge science, particularly with regard to physics-based modeling and simulation,” says physicist Jean-Michel Di Nicola. One crucial capability for NIF&PS is the Virtual Beamline (VBL) laser simulation code. It can model all the major laser physics and technology involved in the design optimization, commissioning, and operations of advanced laser architectures from tabletop to NIF-scale. VBL provides researchers with high-fidelity models and high-resolution calculations of laser performance predictions—including for the entire NIF laser system, the Advanced Radiographic Capability, parts of the High Repetition-Rate Advanced Petawatt Laser System laser delivered to the Czech Republic, and the Optical Science Laser. After more than two decades of experimentally verified physics and computing enhancements, this unique workhorse code is wrapping up another major milestone: migration from Java to C++ with a flurry of user interface and optimization features, as well as laser physics and high-resolution enhancements thanks to parallel execution on Livermore Computing platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1988

Analysis of supersonic plug nozzle flowfield and heat transfer

A number of problems pertaining to the flowfield in a plug nozzle, designed as a supersonic thruster nozzle, with provision for cooling the plug with a coolant stream admitted parallel to the plug wall surface, were studied. First, an analysis was performed of the inviscid, nonturbulent, gas dynamic interaction between the primary hot stream and the secondary coolant stream. A numerical prediction code for establishing the resulting flowfield with a dividing surface between the two streams, for various combinations of stagnation and static properties of the two streams, was utilized for illustrating the nature of interactions. Secondly, skin friction coefficient, heat transfer coefficient and heat flux to the plug wall were analyzed under smooth flow conditions (without shocks or separation) for various coolant flow conditions. A numerical code was suitably modified and utilized for the determination of heat transfer parameters in a number of cases for which data are available. Thirdly, an analysis was initiated for modeling turbulence processes in transonic shock-boundary layer interaction without the appearance of flow separation.

Murthy, S. N. B.↗

NASA NTRS1991

Fault-tolerant multichannel demultiplexer subsystems

Fault tolerance in future processing and switching communication satellites is addressed by showing new methods for detecting hardware failures in the first major subsystem, the multichannel demultiplexer. An efficient method for demultiplexing frequency slotted channels uses multirate filter banks which contain fast Fourier transform processing. All numerical processing is performed at a lower rate commensurate with the small bandwidth of each bandbase channel. The integrity of the demultiplexing operations is protected by using real number convolutional codes to compute comparable parity values which detect errors at the data sample level. High rate, systematic convolutional codes produce parity values at a much reduced rate, and protection is achieved by generating parity values in two ways and comparing them. Parity values corresponding to each output channel are generated in parallel by a subsystem, operating even slower and in parallel with the demultiplexer that is virtually identical to the original structure. These parity calculations may be time shared with the same processing resources because they are so similar.

Redinbo, Robert↗

NASA NTRS1994

Loop heating by D.C. electric current and electromagnetic wave emissions simulated by 3-D EM particle zone

We have shown that a current-carrying plasma loop can be heated by magnetic pinch driven by the pressure imbalance between inside and outside the loop, using a 3-dimensional electromagnetic (EM) particle code. Both electrons and ions in the loop can be heated in the direction perpendicular to the ambient magnetic field, therefore the perpendicular temperature can be increased about 10 times compared with the parallel temperature. This temperature anisotropy produced by the magnetic pinch heating can induce a plasma instability, by which high-frequency electromagnetic waves can be excited. The plasma current which is enhanced by the magnetic pinch can also excite a kinetic kink instability, which can heat ions perpendicular to the magnetic field. The heating mechanism of ions as well as the electromagnetic emission could be important for an understanding of the coronal loop heating and the electromagnetic wave emissions from active coronal regions.

Sakai, J. I.↗

NASA NTRS2000

Message Passing vs. Shared Address Space on a Cluster of SMPs

The convergence of scalable computer architectures using clusters of PCs (or PC-SMPs) with commodity networking has become an attractive platform for high end scientific computing. Currently, message-passing and shared address space (SAS) are the two leading programming paradigms for these systems. Message-passing has been standardized with MPI, and is the most common and mature programming approach. However message-passing code development can be extremely difficult, especially for irregular structured computations. SAS offers substantial ease of programming, but may suffer from performance limitations due to poor spatial locality, and high protocol overhead. In this paper, we compare the performance of and programming effort, required for six applications under both programming models on a 32 CPU PC-SMP cluster. Our application suite consists of codes that typically do not exhibit high efficiency under shared memory programming. due to their high communication to computation ratios and complex communication patterns. Results indicate that SAS can achieve about half the parallel efficiency of MPI for most of our applications: however, on certain classes of problems SAS performance is competitive with MPI. We also present new algorithms for improving the PC cluster performance of MPI collective operations.

Shan, Hongzhang↗

NASA NTRS2010

Impact of Magnetic Draping, Convection, and Field Line Tying on Magnetopause Reconnection Under Northward IMF

We simulate a northward IMF cusp reconnection event at the magnetopause using the OpenGGCM resistive MHD code. The ACE input data, solar wind parameters, and dipole tilt belong to a 2002 reconnection event observed by IMAGE and Cluster. Based on a fully three-dimensional skeleton separators, nulls, and parallel electric fields, we show magnetic draping, convection, ionospheric field line tying play a role in producing a series of locally reconnecting nulls with flux ropes. The flux ropes in the cusp along the global separator line of symmetry. In 2D projection, the flux ropes the appearance of a tearing mode with a series of 'x's' and 'o's' but bearing a kind of 'guide field' that exists only within the magnetopause. The reconnecting field lines in the string of ropes involve IMF and both open and closed Earth magnetic field lines. The observed magnetic geometry reproduces the findings of a superposed epoch impact parameter study derived from the Cluster magnetometer data for the same event. The observed geometry has repercussions for spacecraft observations of cusp reconnection and for the imposed boundary conditions reconnection simulations.

Wendel, Deirdre E.↗

DOE OSTI2018

High-Performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability, Dallas, TX, November 2018.

Highly-optimized parallel molecular dynamics programs have allowed researchers to achieve ground-breaking results in biological and materials sciences. This type of performance has come at the expense of portability: a significant effort is required for performance optimization on each new architecture. Using a metric that emphasizes speedup, we assess key accelerating programming components of four different best-performing molecular dynamics programs - GROMACS, NAMD, LAMMPS and CP2K-- each having a particular scope of application, for contribution to performance and for portability. We use builds with and without these components, tested on HPC systems. We also analyze the code-bases to determine compliance with portability recommendations. We find that for all four programs, the contributions of the non-portable components to speed are essential to the programs' performances; without them we see a reduction in time-to-solution of a magnitude that is insufferable to domain scientists. This characterizes the performance efficiency that must be approached for good performance portability on a programmatic level, suggesting solutions to this difficult problem, which should come from developers, industry and funding institutions, and possibly new research in programming languages.

Computer Science↗

NASA NTRS1991

Mesoscale and large-scale variability of the Antarctic circumpolar current

This investigation of the physical oceanography of the Southern Ocean will carry out two parallel efforts during the years preceding the launch of TOPEX/POSEIDON. First, the Geosat data will be used to develop a preliminary descriptive picture of the mesoscale and large-scale, low-frequency surface circulation of the Southern Ocean. Some of this analysis of Geosat data has already begun. For example, as a measure of the geographical distribution of mesoscale variability, a color-coded map of the standard deviation of sea level from two years of Geosat data is shown. Efforts are presently under way to investigate the seasonal and year-to-year variability of this mesoscale energy. The data are also being used to generate low-pass filtered fields of sea level from which the temporal evolution of large-scale variability in the Southern Ocean may be investigated. The second parallel effort is the development and test of modeling and data assimilation techniques that will later be applied to TOPEX/POSEIDON data during the postlaunch phase. One objective of the modeling and data assimilation is to investigate the relation between mesoscale sea level variations and eddy flux in the Southern Ocean. Uncertainties in present estimates of the various components of meridional oceanic heat transport are large. The evidence presented indicates that the very energetic mesoscale variability in the ACC apparently accounts for much of the estimated 0.45x10(exp 15) watts of poleward heat transport across the ACC required to balance the heat budget. Eddy variability is strongly coherent vertically in the ACC, at least in the vicinity of Drake Passage where nearly all of the historical in situ data have been collected.

Chelton, Dudley B.↗

DOE OSTI2024

Virtual Time III, Part 3: Throttling and Message Cancellation

This is Part 3 of a trio of papers that unify in a natural way the two historically distinct parallel discrete event synchronization paradigms, optimistic and conservative, combining the best properties of both into a single framework called Unified Virtual Time (UVT). In this part, we survey the synchronization effects that can be achieved by restricting to corner cases the relationships permitted among the control variables, GVT, CVT, TVT, and LVT, which were defined in Part 1. Here we also survey various throttling policies from the literature and describe how they can be implemented in UVT by controlling the value of TVT, including policies that can take advantage of rollback in addition to LP blocking. A significant result is a new category of efficient and higher precision throttling algorithms for optimistic execution that are based on optimistic lookahead, defined in a way that is symmetric to what we now call the conservative lookahead information that is traditionally used for conservative synchronization. Finally, we present a novel algorithm allowing the choice between lazy and aggressive cancellation to be made on a message-by-message basis using either external logic expressed in the model code, or policy code internal to the simulator, or a mixture of both.

throttling↗

DOE OSTI2021

Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew–Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi–Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. Here, we verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Simulating single-particle dynamics in magnetized plasmas: The RMF code

The RMF (Rotating Magnetic Field) code is designed to calculate the motion of a charged particle in a given electromagnetic field. It integrates Hamilton’s equations in cylindrical coordinates using an adaptive predictor-corrector double-precision variable-coefficient ordinary differential equation solver for speed and accuracy. RMF has multiple capabilities for the field. Particle motion is initialized by specifying the position and velocity vectors. Here, the six-dimensional state vector and derived quantities are saved as functions of time. A post-processing graphics code, XDRAW, is used on the stored output to plot up to 12 windows of any two quantities using different colors to denote successive time intervals. Multiple cases of RMF may be run in parallel and perform data mining on the results. Recent features are a synthetic diagnostic for simulating the observations of charge-exchange-neutral energy distributions and RF grids to explore a Fermi acceleration parallel to static magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Simulations of plasma current induced by toroidal field ramping down on tokamaks

In tokamak experiments, the BT ramping down can drive off-axis and parallel inductive current. This approach leads to a decrease in q95 and an increase in normalized beta, βN. The off-axis inductive current also broadens the current profile. Typically, the 1.5D transport code is used to simulate the time evolution of the plasma current profile, which is based on the flux-surface-averaged Faraday’s law. The ONETWO code is one of those transport codes. However, this code cannot simulate the situation of the evolving toroidal field BT. This article proposes a new time-dependent model to take into account the BT ramping down situation. A modified formula of flux-surface-averaged Faraday’s law was derived to consider the effect of the BT ramping rate on the current evolution, and it was implemented in the ONETWO code. Then, the modified ONETWO code was used to simulate the BT ramping down experiment on DIII-D. The simulation result of the plasma current evolution with BT ramping down shows a broader current profile with smaller ohmic current induced by the poloidal field, compared to that without BT ramping down.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Modeling of the ECCD injection effect on the Heliotron J and LHD plasma stability

The aim of the study is to analyze the stability of the energetic particle modes (EPM) and Alfven Eigenmodes (AE) in Helitron J and LHD plasma if the electron cyclotron current drive (ECCD) is applied. Additionally, the analysis is performed using the code FAR3d that solves the reduced MHD equations describing the linear evolution of the poloidal flux and the toroidal component of the vorticity in a full 3D system, coupled with equations of density and parallel velocity moments for the energetic particle (EP) species, including the effect of the acoustic modes. The Landau damping and resonant destabilization effects are added via the closure relation. The simulation results show that the n = 1 EPM and n = 2 global AE (GAE) in Heliotron J plasma can be stabilized if the magnetic shear is enhanced at the plasma periphery by an increase (co-ECCD injection) or decrease (ctr-ECCD injection) of the rotational transform at the magnetic axis ($\rlap{-} \iota_{0}$). In the ctr-ECCD simulations, the EPM/AE growth rate decreases only below a given $\rlap{-} \iota_{0}$, similar to the ECCD intensity threshold observed in the experiments. In addition, ctr-ECCD simulations show an enhancement of the continuum damping. The simulations of the LHD discharges with ctr-ECCD injection indicate the stabilization of the n = 1 EPM, n = 2 toroidal AE (TAE) and n = 3 TAE, caused by an enhancement of the continuum damping in the inner plasma leading to a higher EP β threshold with respect to the co- and no-ECCD simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1972

Average evoked potential correlates of two-flash perceptual discrimination in cats.

Average evoked potentials (AEPs) were recorded from the optic tract, lateral geniculate nucleus, and visual cortex of cats trained to discriminate between two successive flashes of light at various interflash intervals (IFI) and a single flash. The percent of correct responses to two-flash stimuli decreased sharply as IFI decreased from 100 to 20 msec. This behavioral response decrement was paralleled by a progressive overlapping of the AEPs to the two flashes and at 20 msec the AEPs resembled those to a single flash at all levels of the visual pathways. Implications for the coding of the information relevant to the discrimination of two flashes are discussed.

Peck, C. K.↗

NASA NTRS2010

Modification of a Macromechanical Finite-Element Based Model for Impact Analysis of Triaxially-Braided Composites

A macro level finite element-based model has been developed to simulate the mechanical and impact response of triaxially-braided polymer matrix composites. In the analytical model, the triaxial braid architecture is simulated by using four parallel shell elements, each of which is modeled as a laminated composite. For the current analytical approach, each shell element is considered to be a smeared homogeneous material. The commercial transient dynamic finite element code LS-DYNA is used to conduct the simulations, and a continuum damage mechanics model internal to LS-DYNA is used as the material constitutive model. The constitutive model requires stiffness and strength properties of an equivalent unidirectional composite. Simplified micromechanics methods are used to determine the equivalent stiffness properties, and results from coupon level tests on the braided composite are utilized to back out the required strength properties. Simulations of quasi-static coupon tests of several representative braided composites are conducted to demonstrate the correlation of the model. Impact simulations of a represented braided composites are conducted to demonstrate the capability of the model to predict the penetration velocity and damage patterns obtained experimentally.

Goldberg, Robert K.↗

NASA NTRS2015

Modeling and Analysis of Realistic Fire Scenarios in Spacecraft

An accidental fire inside a spacecraft is an unlikely, but very real emergency situation that can easily have dire consequences. While much has been learned over the past 25+ years of dedicated research on flame behavior in microgravity, a quantitative understanding of the initiation, spread, detection and extinguishment of a realistic fire aboard a spacecraft is lacking. Virtually all combustion experiments in microgravity have been small-scale, by necessity (hardware limitations in ground-based facilities and safety concerns in space-based facilities). Large-scale, realistic fire experiments are unlikely for the foreseeable future (unlike in terrestrial situations). Therefore, NASA will have to rely on scale modeling, extrapolation of small-scale experiments and detailed numerical modeling to provide the data necessary for vehicle and safety system design. This paper presents the results of parallel efforts to better model the initiation, spread, detection and extinguishment of fires aboard spacecraft. The first is a detailed numerical model using the freely available Fire Dynamics Simulator (FDS). FDS is a CFD code that numerically solves a large eddy simulation form of the Navier-Stokes equations. FDS provides a detailed treatment of the smoke and energy transport from a fire. The simulations provide a wealth of information, but are computationally intensive and not suitable for parametric studies where the detailed treatment of the mass and energy transport are unnecessary. The second path extends a model previously documented at ICES meetings that attempted to predict maximum survivable fires aboard space-craft. This one-dimensional model implies the heat and mass transfer as well as toxic species production from a fire. These simplifications result in a code that is faster and more suitable for parametric studies (having already been used to help in the hatch design of the Multi-Purpose Crew Vehicle, MPCV).

life support↗

NASA NTRSDate not supplied

Bingo: A Customizable Framework for Symbolic Regression with Genetic Programming

In this paper, we introduce Bingo, a flexible and customizable yet performant Python framework for symbolic regression with genetic programming. Bingo maintains a modular code structure for simple abstraction and easily swappable components. Fitness functions, selection methods, and constant optimization methods allow for easy problem-specific customization. Bingo also maintains several features for increased efficiency such as parallelism, equation simplification, and a C++ backend. We compare Bingo’s performance to other genetic programming for symbolic regression (GPSR) methods to show that it is both competitive and flexible.

machine learning↗

NASA NTRSDate not supplied

Bingo: A Customizable Framework for Symbolic Regression with Genetic Programming

David Randall↗