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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Scalability of OpenFOAM Density-Based Solver with Runge–Kutta Temporal Discretization Scheme

Compressible density-based solvers are widely used in OpenFOAM, and the parallel scalability of these solvers is crucial for large-scale simulations. In this paper, we report our experiences with the scalability of OpenFOAM’s native rhoCentralFoam solver, and by making a small number of modifications to it, we show the degree to which the scalability of the solver can be improved. The main modification made is to replace the first-order accurate Euler scheme in rhoCentralFoam with a third-order accurate, four-stage Runge-Kutta or RK4 scheme for the time integration. The scaling test we used is the transonic flow over the ONERA M6 wing. This is a common validation test for compressible flows solvers in aerospace and other engineering applications. Numerical experiments show that our modified solver, referred to as rhoCentralRK4Foam, for the same spatial discretization, achieves as much as a 123.2% improvement in scalability over the rhoCentralFoam solver. As expected, the better time resolution of the Runge–Kutta scheme makes it more suitable for unsteady problems such as the Taylor–Green vortex decay where the new solver showed a 50% decrease in the overall time-to-solution compared to rhoCentralFoam to get to the final solution with the same numerical accuracy. Finally, the improved scalability can be traced to the improvement of the computation to communication ratio obtained by substituting the RK4 scheme in place of the Euler scheme. All numerical tests were conducted on a Cray XC40 parallel system, Theta, at Argonne National Laboratory.

Li, Sibo↗
NASA NTRS1985

Performance evaluation of a simulated data-flow computer with low-resolution actors

Basic problems related to the exploitation of parallelism in a program include sequencing of the instructions and communication of the data. It is pointed out that the data-flow approach offers an elegant solution to the sequencing problem, since all data dependencies are automatically handled and only instructions with ready input sets are activated. It is shown that a change in the level of subcomputations (actors) affects communications costs. The concept of variable resolution is discussed, and the testbed environment is examined. Attention is given to the architecture of the processing elements, the communication network, and the simulators. A description of the analytical model is also provided. Simulation and results are discussed, taking into account test programs and allocation, the variation of the number of processing elements, the variation of the resolution in directed acyclic graphs, performance in processing loops, and array handling.

Gaudiot, J. L.↗
DOE OSTI2024

Simulating energetic ions and enhanced fusion rates from ion-cyclotron resonance heating with a full-wave/Fokker–Planck model

Reproducing fast-ion enhanced fusion rates from ion-cyclotron resonance heating (ICRH) in tokamaks requires the self-consistent coupling of a full-wave solver and a Fokker–Planck solver, which evolves multiple simultaneously resonant ion species. We introduce a new self-consistent model that iterates the TORIC full-wave solver with the CQL3D Fokker–Planck solver using the integrated plasma simulator (IPS). This model evolves the bounce-averaged ion distribution functions in both parallel and perpendicular velocity-space with a quasilinear radio frequency (RF) diffusion operator valid in the ion finite Larmor radius (FLR) limit and the RF electric fields with the resultant non-Maxwellian FLR dielectric tensor. This produces non-Maxwellian ICRH simulations that are fully self-consistent, fast, and interoperable with integrated modeling frameworks, such as TRANSP/GACODE/IPS-FASTRAN. We demonstrate our model's capabilities by validating it against experimental data in Alcator C-Mod. We then perform the first RF heating simulations of SPARC using self-consistent non-Maxwellian ion distributions to investigate the potential to enhance fusion rates using ion cyclotron resonance heating generated fast ions.

Physics↗
NASA NTRS1993

The quasiperpendicular environment of large magnetic pulses in Earth's quasiparallel foreshock - ISEE 1 and 2 observations

ULF waves in Earth's foreshock cause the instantaneous angle theta-B(n) between the upstream magnetic field and the shock normal to deviate from its average value. Close to the quasi-parallel (Q-parallel) shock, the transverse components of the waves become so large that the orientation of the field to the normal becomes quasi-perpendicular (Q-perpendicular) during applicable phases of each wave cycle. Large upstream pulses of B were observed completely enclosed in excursions of Theta-B(n) into the Q-perpendicular range. A recent numerical simulation included Theta-B(n) among the parameters examined in Q-parallel runs, and described a similar coincidence as intrinsic to a stage in development of the reformation process of such shocks. Thus, the natural environment of the Q-perpendicular section of Earth's bow shock seems to include an identifiable class of enlarged magnetic pulses for which local Q-perpendicular geometry is a necessary association.

Greenstadt, E. W.↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

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

Containers for Massive Ensemble of I/O Bound Hierarchical Coupled Simulations

We present our experience using containers to scale up a massive ensemble of coupled I/O bound workloads on the NERSC Cori supercomputer. We describe the design of a hierarchical simulation structure using the Integrated Plasma Simulator (IPS) that enables the flexible execution of coupled simulations at the system, node, and core level using the same coupling abstraction and API. The hierarchical design allows for the node-level execution to be efficiently executed using containers while not impacting the structure of the simulation at the system level. We demonstrate the viability of the approach by presenting experimental results from applications in coupled fusion plasma simulations that illustrate the performance impact of using containers to deploy the node-level workloads, in conjunction with the user mountable XFS file systems to ameliorate the load on the Lustre parallel file system. We also present results from production runs showing the ability of the ensemble simulations to scale to hundreds of Cori Haswell nodes, with little or no overhead.

Elwasif, Wael↗
DOE OSTI2022

GLUE Code: A framework handling communication and interfaces between scales

Many scientific applications are inherently multiscale in nature. Such complex physical phenomena often require simultaneous execution and coordination of simulations spanning multiple time and length scales. This is possible by combining expensive small-scale simulations (such as molecular dynamics simulations) with larger scale simulations (such continuum limit/hydro solvers) to allow for considerably larger systems using task and data parallelism. However, the granularity of the tasks can be very large and often leads to load imbalance. Traditionally, we use approximations to streamline the computation of the more costly interactions and this introduces trade-offs between simulation cost and accuracy. In recent years, the available computational power and the advances in machine learning have made computing these scale-bridging interactions and multiscale simulations more feasible. One driving application has been plasma modeling in inertial confinement fusion (ICF), which is fundamentally multiscale in nature. This requires deep understanding of how to extrapolate microscopic information into macroscopically relevant scales. For example, in ICF one needs an accurate understanding of the connection between experimental observables and the underlying microphysics. The properties of the larger scales are often affected by the microscale behavior incorporated usually into the equations of state and ionic and electronic transport coefficients (Liboff, 1959; Rinderknecht et al., 2014; Rosenberg et al., 2015; Ross et al., 2017). Instead of incorporating this information using reliable molecular dynamics (MD) simulations, one often needs to use theoretical models, due to the inability of MD to reach engineering scales (Glosli et al., 2007; Marinak et al., 1998). One approach to resolve this issue is by coupling two MD simulations of different scales via force interpolation, e.g., the AdResS method (Krekeler et al., 2018; Nagarajan et al., 2013). Another approach, which we will pursue in the scope of this work, is by enabling scale bridging between MD simulations and meso/macro-scale models through the development and support of application programming interfaces that these different applications can interact through.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1997

Turbomachinery Flows Modeled

Last year, researchers at the NASA Lewis Research Center used the average passage code APNASA to complete the largest three-dimensional simulation of a multistage axial flow compressor to date. Consisting of 29 blade rows, the configuration is typical of those found in aeroengines today. The simulation, which was executed on the High Performance Computing and Communications (HPCC) Program IBM SP2 parallel computer located at the NASA Ames Research Center, took nearly 90 hr to complete. Since the completion of this activity, a fine-grain, parallel version of APNASA has been written by a team of researchers from General Electric, NASA Lewis, and NYMA. Timing studies performed on the SP2 have shown that, with eight processors assigned to each blade row, the simulation time is reduced by a factor of six. For this configuration, the simulation time would be 15 hr. The reduction in computing time indicates that an overnight turnaround of a multistage configuration simulation is feasible. In addition, average passage forms of two-equation turbulence models were formulated. These models are currently being incorporated into APNASA.

Adamczyk, John J.↗
NASA NTRS2012

Extensible Adaptable Simulation Systems: Supporting Multiple Fidelity Simulations in a Common Environment

Common practice in the development of simulation systems is meeting all user requirements within a single instantiation. The Joint Polar Satellite System (JPSS) presents a unique challenge to establish a simulation environment that meets the needs of a diverse user community while also spanning a multi-mission environment over decades of operation. In response, the JPSS Flight Vehicle Test Suite (FVTS) is architected with an extensible infrastructure that supports the operation of multiple observatory simulations for a single mission and multiple mission within a common system perimeter. For the JPSS-1 satellite, multiple fidelity flight observatory simulations are necessary to support the distinct user communities consisting of the Common Ground System development team, the Common Ground System Integration & Test team, and the Mission Rehearsal Team/Mission Operations Team. These key requirements present several challenges to FVTS development. First, the FVTS must ensure all critical user requirements are satisfied by at least one fidelity instance of the observatory simulation. Second, the FVTS must allow for tailoring of the system instances to function in diverse operational environments from the High-security operations environment at NOAA Satellite Operations Facility (NSOF) to the ground system factory floor. Finally, the FVTS must provide the ability to execute sustaining engineering activities on a subset of the system without impacting system availability to parallel users. The FVTS approach of allowing for multiple fidelity copies of observatory simulations represents a unique concept in simulator capability development and corresponds to the JPSS Ground System goals of establishing a capability that is flexible, extensible, and adaptable.

McLaughlin, Brian J.↗
NASA NTRS1990

A collision-selection rule for a particle simulation method suited to vector computers

A theory is developed for a selection rule governing collisions in a particle simulation of rarefied gas-dynamic flows. The selection rule leads to an algorithmic form highly compatible with fine grain parallel decomposition, allowing for efficient utilization of supercomputers having vector or massively parallel single instruction multiple data architectures. A comparison of shock-wave profiles obtained using both the selection rule and Bird's direct simulation Monte Carlo (DSMC) method show excellent agreement. The equation on which the selection rule is based is shown to be directly related to the time-counter procedure in the DSMC method. The results of several example simulations of representative rarefied flows are presented, for which the number of particles used ranged from 10 to the 6th to 10 to the 7th demonstrating the greatly improved computational efficiency of the method.

Baganoff, D.↗
NASA NTRS1994

Auroral plasma transport processes in the presence of kV potential structures

We have simulated plasma transport processes in the presence of a quasi-two-dimensional current filament, that generated kV potential structure in the auroral region. The simulation consists of a set of one-dimensional flux tube simulations with different imposed time-dependent, field-aligned currents. The model uses the 16 moment system of equations and simultaneously solves coupled continuity and momentum equations and equations describing the transport along the magnetic field lines of parallel and perpendicular thermal energy and heat flows for each species. The lower end of the simulation is at an altitude of 800 km, in the collisional topside ionosphere, while the upper end is at 10 R(sub E) in the magnetosphere. The plasma consists of hot electrons and protons of magnetospheric origin and low-energy electrons, protons, and oxygen ions of ionospheric origin. The dynamical interaction of the individual current filaments with ionospheric and magnetospheric plasma generates a potential structure in the horizontal direction and kilovolt field-aligned potential drops along the field lines. The side-by-side display exhibits the evolution of the implied potential structure in the horizontial direction. In the presence of this potential structure and parallel electric field ionospheric plasma density is depleted and velocity is reduced, while density enhancement and increased velocity is observed in magnetospheric plasma. The ionospheric and magnetospheric electron temperatures increase below 2 R(sub E) due to magnetic mirror force on converging geomagnetic field lines. The primary cross-field motion produced by the horizontal E field (E x B drift) is perpendicular to both of the significant spatial directions and is thus ignorable in this geometry. The effects of other cross-field drift processes are discussed. The simulation thus provides insight into the dynamical evolution of two-dimensional potential structures driven by an imposed finite width, field-aligned current profile.

Ganguli, Supriya B.↗
NASA NTRS1992

The new challenge of computational aeroscience

This paper discusses NASA's Computational Aerosciences (CAS) Project of the High Performance Computing and Communications Program (HPCCP). The project is aimed at developing advanced, multidisciplinary simulation capabilities for aerospace vehicle and propulsion system design. It is also aimed at overcoming computational performance barriers by accelerating the development of parallel computer technology. The goals and approach of the CAS Project are described and the challenges to its implementation are addressed. Specific vehicle class simulations to be demonstrated and the principal mutidisciplinary modeling approaches to be emphasized are described. The computational speed and memory requirements for representative multidisciplinary applications are estimated. Finally, the state of parallel computer technology including programming issues and the results of performance measurements are explored.

Bailey, F. R.↗
NASA NTRS1991

Pitch-angle scattering of cometary ions - Computer simulations

The relationships between the rate of pitch-angle scattering induced by wave-particle interactions and two parameters, alpha, and the cometary ion interjection rate, Lambda-j, are studied with the aid of one-dimensional electromagnetic hybrid computer simulations of homogeneous plasmas. The simulations are done with relatively weak ion injection rates commensurate with those in the distant environment of the Comet Halley. In response to the linear temporal growth of the fluctuating magnetic field energy, the injected ions pitch-angle scatter toward isotropy in both the quasi-parallel and quasi-perpendicular regimes. For the injection of cometary oxygen ions, the simulations show pitch-angle scattering rates that increase as the square root of the injection rate. The oxygen ion pitch-angle scattering rates are roughly twice as large at perpendicular injection, again in qualitative agreement with observations.

Gary, S. P.↗
NASA NTRS1989

A parallel row-based algorithm for standard cell placement with integrated error control

A new row-based parallel algorithm for standard-cell placement targeted for execution on a hypercube multiprocessor is presented. Key features of this implementation include a dynamic simulated-annealing schedule, row-partitioning of the VLSI chip image, and two novel approaches to control error in parallel cell-placement algorithms: (1) Heuristic Cell-Coloring; (2) Adaptive Sequence Length Control.

Sargent, Jeff S.↗
NASA NTRS1993

Investigation of radiative interaction in laminar flows using Monte Carlo simulation

The Monte Carlo method (MCM) is employed to study the radiative interactions in fully developed laminar flow between two parallel plates. Taking advantage of the characteristics of easy mathematical treatment of the MCM, a general numerical procedure is developed for nongray radiative interaction. The nongray model is based on the statistical narrow band model with an exponential-tailed inverse intensity distribution. To validate the Monte Carlo simulation for nongray radiation problems, the results of radiative dissipation from the MCM are compared with two available solutions for a given temperature profile between two plates. After this validation, the MCM is employed to solve the present physical problem and results for the bulk temperature are compared with available solutions. In general, good agreement is noted and reasons for some discrepancies in certain ranges of parameters are explained.

Liu, Jiwen↗
DOE OSTI2024

Attribute-Aware RBFs: Interactive Visualization of Time Series Particle Volumes Using RT Core Range Queries

Smoothed-particle hydrodynamics (SPH) is a mesh-free method used to simulate volumetric media in fluids, astrophysics, and solid mechanics. Visualizing these simulations is problematic because these datasets often contain millions, if not billions of particles carrying physical attributes and moving over time. Radial basis functions (RBFs) are used to model particles, and overlapping particles are interpolated to reconstruct a high-quality volumetric field; however, this interpolation process is expensive and makes interactive visualization difficult. Existing RBF interpolation schemes do not account for color-mapped attributes and are instead constrained to visualizing just the density field. To address these challenges, we exploit ray tracing cores in modern GPU architectures to accelerate scalar field reconstruction. We use a novel RBF interpolation scheme to integrate per-particle colors and densities, and leverage GPU-parallel tree construction and refitting to quickly update the tree as the simulation animates over time or when the user manipulates particle radii. We also propose a Hilbert reordering scheme to cluster particles together at the leaves of the tree to reduce tree memory consumption. Finally, we reduce the noise of volumetric shadows by adopting a spatially temporal blue noise sampling scheme. Our method can provide a more detailed and interactive view of these large, volumetric, time-series particle datasets than traditional methods, leading to new insights into these physics simulations.

Particle Volumes↗
DOE OSTI2022

A weighted state redistribution algorithm for embedded boundary grids

State redistribution is an algorithm that stabilizes cut cells for embedded boundary grid methods. This work extends the earlier algorithm in several important ways. First, state redistribution is extended to three spatial dimensions. Second, we discuss several algorithmic changes and improvements motivated by the more complicated cut cell geometries that can occur in higher dimensions. In particular, we introduce a weighted version with less dissipation in an easily generalizable framework. Third, we demonstrate that state redistribution can also stabilize a solution update that includes both advective and diffusive contributions. Notably, the stabilization algorithm is shown to be effective for incompressible as well as compressible reacting flows. Finally, we discuss the implementation of the algorithm for several exascale-ready simulation codes based on AMReX, demonstrating ease of use in combination with domain decomposition, hybrid parallelism and complex physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A resistive MHD model and simulation on plasma flow evolution in the presence of resonant magnetic perturbation in a tokamak

Nonaxisymmetric magnetic fields such as the intrinsic error field and the externally applied resonant magnetic perturbation (RMP) in a tokamak are known to influence the plasma momentum transport and flow evolution through plasma response, which itself strongly depends on the plasma flow as well. The nonlinear interaction between plasma response and flow has been previously modeled in the conventional error field theory with the “no-slip” condition, which has been recently extended to allow the “free-slip” condition. In this work, we further target this specific process and numerically simulate the nonlinear plasma response and flow evolution in the presence of a single-helicity RMP in a circular-shaped model tokamak configuration, based on the full resistive MHD model in the initial-value code NIMROD. Time evolution of the parallel (to k) flow or “slip frequency” profile and its asymptotic steady state obtained from the NIMROD simulations are compared with both conventional and extended nonlinear response theories. Here, k is the wave vector of the propagating island. Good agreement with the extended theory with free-slip condition has been achieved for the parallel flow profile evolution in response to RMP in all resistive regimes, whereas the difference from the conventional theory with the no-slip condition tends to diminish as the plasma resistivity approaches zero.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗