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DOE OSTI2021

EXAGRAPH: Graph and combinatorial methods for enabling exascale applications

Combinatorial algorithms in general and graph algorithms in particular play a critical enabling role in numerous scientific applications. However, the irregular memory access nature of these algorithms makes them one of the hardest algorithmic kernels to implement on parallel systems. With tens of billions of hardware threads and deep memory hierarchies, the exascale computing systems in particular pose extreme challenges in scaling graph algorithms. The codesign center on combinatorial algorithms, ExaGraph, was established to design and develop methods and techniques for efficient implementation of key combinatorial (graph) algorithms chosen from a diverse set of exascale applications. Algebraic and combinatorial methods have a complementary role in the advancement of computational science and engineering, including playing an enabling role on each other. In this paper, we survey the algorithmic and software development activities performed under the auspices of ExaGraph from both a combinatorial and an algebraic perspective. In particular, we detail our recent efforts in porting the algorithms to manycore accelerator (GPU) architectures. We also provide a brief survey of the applications that have benefited from the scalable implementations of different combinatorial algorithms to enable scientific discovery at scale. We believe that several applications will benefit from the algorithmic and software tools developed by the ExaGraph team.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Parallel electric fields detected via conjugate electron echoes during the Echo 7 sounding rocket flight

Electron detectors on the Echo 7 active sounding rocket experiment measured 'conjugate echoes' resulting from artificial electron beam injections. Analysis of the drift motion of the electrons after a complete bounce leads to measurements of the magnetospheric convection electric field mapped to ionospheric altitudes. The magnetospheric field was highly variable, changing by tens of mV/m on time scales of as little as hundreds of millisec. While the smallest-scale magnetospheric field irregularities were mapped out by ionospheric conductivity, larger-scale features were enhanced by up to 50 mV/m in the ionosphere. The mismatch between magnetospheric and ionspheric convection fields indicates a violation of the equipotential field line condition. The parallel fields occurred in regions roughly 10 km across and probably supported a total potential drop of 10-100 V.

Nemzek, R. J.↗

DOE OSTI2017

On Parallelizing Single Dynamic Simulation Using HPC Techniques and APIs of Commercial Software

Time-domain simulations are heavily used in today’s planning and operation practices to assess power system transient stability and post-transient voltage/frequency profiles following severe contingencies to comply with industry standards. Because of the increased modeling complexity, it is several times slower than real time for state-of-the-art commercial packages to complete a dynamic simulation for a large-scale model. With the growing stochastic behavior introduced by emerging technologies, power industry has seen a growing need for performing security assessment in real time. This paper presents a parallel implementation framework to speed up a single dynamic simulation by leveraging the existing stability model library in commercial tools through their application programming interfaces (APIs). Several high performance computing (HPC) techniques are explored such as parallelizing the calculation of generator current injection, identifying fast linear solvers for network solution, and parallelizing data outputs when interacting with APIs in the commercial package, TSAT. The proposed method has been tested on a WECC planning base case with detailed synchronous generator models and exhibits outstanding scalable performance with sufficient accuracy.

Diao, Ruisheng↗

NASA NTRS2007

Sheaths: A Comparison of Magnetospheric, ICME, and Heliospheric Sheaths

When a supersonic flow encounters an obstacles, shocks form to divert the flow around the obstacle. The region between the shock and the obstacle is the sheath, where the supersonic flow is compressed, heated, decelerated, and deflected. Supersonic flows, obstacles, and thus sheaths are observed on many scales throughout the Universe. We compare three examples seen in the heliosphere, illustrating the interaction of the solar wind with obstacles of three very different scales lengths. Magnetosheaths form behind planetary bow shocks on scales ranging from tens to 100 planetary radii. ICME sheath form behind shocks driven by solar disturbances on scale lengths of a few to tens of AU. The heliosheath forms behind the termination shock due to the obstacle presented by the interstellar medium on scale lengths of tens to a hundred AU. Despite this range in scales some common features have been observed. Magnetic holes, possibly due to mirror mode waves, have been observed in all three of these sheaths. Plasma depletion layers are observed in planetary and ICME sheaths. Other features observed in some sheaths are wave activity (ion cyclotron, plasma), energetic particles, transmission of Alfven waves/shocks, tangential discontinuities turbulence behind quasi-parallel shocks, standing slow mode waves, and reconnection on the obstacle boundary. We compare these sheath regions, discussing similarities and differences and how these may relate to the scale lengths of these regions.

Sibeck, D. G.↗

DOE OSTI2017

Parallel accelerated cyclic reduction preconditioner for three-dimensional elliptic PDEs with variable coefficients

We present a robust and scalable preconditioner for the solution of large-scale linear systems that arise from the discretization of elliptic PDEs amenable to rank compression. The preconditioner is based on hierarchical low-rank approximations and the cyclic reduction method. The setup and application phases of the preconditioner achieve log-linear complexity in memory footprint and number of operations, and numerical experiments exhibit good weak and strong scalability at large processor counts in a distributed memory environment. Numerical experiments with linear systems that feature symmetry and nonsymmetry, definiteness and indefiniteness, constant and variable coefficients demonstrate the preconditioner applicability and robustness. Furthermore, it is possible to control the number of iterations via the accuracy threshold of the hierarchical matrix approximations and their arithmetic operations, and the tuning of the admissibility condition parameter. Together, these parameters allow for optimization of the memory requirements and performance of the preconditioner.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2015

Scaling of Magnetic Reconnection in Relativistic Collisionless Pair Plasmas

Using fully kinetic simulations, we study the scaling of the inflow speed of collisionless magnetic reconnection in electron-positron plasmas from the non-relativistic to ultra-relativistic limit. In the anti-parallel configuration, the inflow speed increases with the upstream magnetization parameter sigma and approaches the speed of light when sigma is greater than O(100), leading to an enhanced reconnection rate. In all regimes, the divergence of the pressure tensor is the dominant term responsible for breaking the frozen-in condition at the x-line. The observed scaling agrees well with a simple model that accounts for the Lorentz contraction of the plasma passing through the diffusion region. The results demonstrate that the aspect ratio of the diffusion region, modified by the compression factor of proper density, remains approximately 0.1 in both the non-relativistic and relativistic limits.

plasma↗

DOE OSTI2019

VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments

An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object-oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time-efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second-row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high-performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X-ray electronic absorption and circular dichroism spectra, but also time-resolved linear response signals as due to ultra-short weak laser pulses.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Performance Analysis of OpenSHMEM Applications with TAU Commander

The TAU Performance System® (TAU) is a powerful and highly versatile profiling and tracing tool ecosystem for performance engineering of parallel programs. Developed over the last twenty years, TAU has evolved with each new generation of HPC systems and scales efficiently to hundreds of thousands of cores. TAU’s organic growth has resulted in a loosely coupled software toolbox such that novice users first encountering TAU’s complexity and vast array of features are often intimidated and easily frustrated. To lower the barrier to entry for novice TAU users, ParaTools and the US Department of Energy have developed “TAU Commander,” a performance engineering workflow manager that facilitates a systematic approach to performance engineering, guides users through common profiling and tracing workflows, and offers constructive feedback in case of error. This work compares TAU and TAU Commander workflows for common performance engineering tasks in OpenSHMEM applications and demonstrates workflows targeting two different SHMEM implementations, Intel Xeon “Haswell” and “Knights Landing” processors, direct and indirect measurement methods, callsite, profiles, and traces.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations

The MBX software provides an advanced platform for molecular dynamics simulations, leveraging state-of-the-art MB-pol and MB-nrg data-driven many-body potential energy functions. Developed over the past decade, these potential energy functions integrate physics-based and machine-learned many-body terms trained on electronic structure data calculated at the "gold standard" coupled-cluster level of theory. Recent advancements in MBX have focused on optimizing its performance, resulting in the release of MBX v1.2. While the inherently many-body nature of MB-pol and MB-nrg ensures high accuracy, it poses computational challenges. MBX v1.2 addresses these challenges with significant performance improvements, including enhanced parallelism that fully harnesses the power of modern multicore CPUs. In conclusion, these advancements enable simulations on nanosecond time scales for condensed-phase systems, significantly expanding the scope of high-accuracy, predictive simulations of complex molecular systems powered by data-driven many-body potential energy functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

ExaTN

A challenging scientific problem that will benefit from exascale computing is predictive simulation of two- and three-dimensional quantum many-body Hamiltonians in condensed matter physics, together with the related strong entanglement problems in quantum chemistry and quantum computing. Efficient numerical simulations will require new insights into wavefunction compression algorithms that scale on extremely heterogeneous HPC architectures. To address this need, we propose to develop a scalable math library of parallel multi-linear algebraic numerical primitives for hierarchical tensor compression. Our library will subsequently be used for building an efficient, performance-portable HPC framework for simulating strongly correlated quantum systems. In particular, our will will be the first to deliver a massively parallel implementation of the multiscale entanglement renormalization ansatz (MERA), a hierarchical tensor decomposition quantum scheme capable of expressing local expectation values of strongly entangled higher-dimensional quantum systems efficiently. To address the extreme complexity and high computational cost of such schemes, we will automate their parallel implementation by delivering an integrated software framework, ExaTN (Exascale Tensor Networks), that will process hierarchical tensor representations on exascale HPC systems via an asymchronous task-based programming model. As a specific application, our framework will provide scientists with a capability of simulating strongly entangled quantum systems, thus positioning ORNL as a strategic leader in modeling of strongly correlated materials.

McCaskey, AlexanderJ↗

NASA NTRS1973

Mie scattering of the interplanetary magnetic field by the whole moon

It is known from the Apollo magnetometer experiments that significant electromagnetic induction takes place in the lunar interior. This induction is excited by fluctuations of the interplanetary magnetic field and is detected by the induced fields on the surface of the moon. These results are reviewed briefly and the formal properties of the theory are discussed. It is shown that the mathematical treatment parallels that for classical electromagnetic scattering. Further the wavelength spectrum of the fluctuations of the interplanetary magnetic field include scales consistent with the radius of the moon. The consequence is that the moon is excited in several modes. Quadrupole and possibly octupole magnetic multipoles are found in the data. The electric type radiation corresponding to transverse magnetic excitation appears suppressed and far below the detection threshold of the magnetometers.

Sonett, C. P.↗

NASA NTRS1992

A model of the 8-25 micron point source infrared sky

We present a detailed model for the IR point-source sky that comprises geometrically and physically realistic representations of the Galactic disk, bulge, stellar halo, spiral arms (including the 'local arm'), molecular ring, and the extragalactic sky. We represent each of the distinct Galactic components by up to 87 types of Galactic source, each fully characterized by scale heights, space densities, and absolute magnitudes at BVJHK, 12, and 25 microns. The model is guided by a parallel Monte Carlo simulation of the Galaxy at 12 microns. The content of our Galactic source table constitutes a good match to the 12 micron luminosity function in the simulation, as well as to the luminosity functions at V and K. We are able to produce differential and cumulative IR source counts for any bandpass lying fully within the IRAS Low-Resolution Spectrometer's range (7.7-22.7 microns as well as for the IRAS 12 and 25 micron bands. These source counts match the IRAS observations well. The model can be used to predict the character of the point source sky expected for observations from IR space experiments.

Wainscoat, Richard J.↗

NASA NTRS1992

Unsteady turbomachinery flow simulations on massively parallel architectures

The accurate numerical simulation of unsteady, three-dimensional viscous flow in turbomachines is computationally very intensive, requiring prohibitively large amounts of computer time on current vector supercomputers. In recent years, computer systems based on massively parallel architectures have been developed that offer the promise of meeting the computational power requirements of such large-scale simulations. However, a rethinking of existing algorithms and methodology is required in order to fully harness the computational power of such architectures. In this paper the capabilities of the Connection Machine (CM-2) in predicting unsteady flows in turbomachines are evaluated. The implementation on the CM-2 of an implicit, time-accurate, zonal algorithm for the Navier-Stokes equations in two dimensions is described. Programming issues and modifications made to the original algorithm (developed for vector, pipelined supercomputers) in order to improve performance on the CM-2 are outlined. Algorithm performance is evaluated and compared with a functionally equivalent code for the CRAY-YMP.

Madavan, N. K.↗

NASA NTRS2005

Particle acceleration, magnetic field generation, and emission in relativistic pair jets

Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Recent simulations show that the Weibel instability created by relativistic pair jets is responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic jet propagating through an ambient plasma with and without initial magnetic fields. The growth rates of the Weibel instability depends on the distribution of pair jets. The Weibel instability created in the collisionless shock accelerates particles perpendicular and parallel to the jet propagation direction. This instability is also responsible for generating and amplifying highly nonuniform, small-scale magnetic fields, which contribute to the electron s transverse deflection behind the jet head. The jitter radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.

Nishikawa, K.-I.↗

NASA NTRS2005

Particle acceleration magnetic field generation, and emission in Relativistic pair jets

Plasma waves and their associated instabilities (e.g., the Buneman instability, two-streaming instability, and the Weibel instability) are responsible for particle acceleration in relativistic pair jets. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic pair jet propagating through a pair plasma. Simulations show that the Weibel instability created in the collisionless shock accelerates particles perpendicular and parallel to the jet propagation direction. Simulation results show that this instability generates and amplifies highly nonuniform, small-scale magnetic fields, which contribute to the electron's transverse deflection behind the jet head. The "jitter' I radiation from deflected electrons can have different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants. The growth rate of the Weibel instability and the resulting particle acceleration depend on the magnetic field strength and orientation, and on the initial particle distribution function. In this presentation we explore some of the dependencies of the Weibel instability and resulting particle acceleration on the magnetic field strength and orientation, and the particle distribution function.

Nishikawa, K.-I.↗

NASA NTRS2011

NASA Tech Briefs, March 2011

Topics covered include: Optimal Tuner Selection for Kalman-Filter-Based Aircraft Engine Performance Estimation; Airborne Radar Interferometric Repeat-Pass Processing; Plug-and-Play Environmental Monitoring Spacecraft Subsystem; Power-Combined GaN Amplifier with 2.28-W Output Power at 87 GHz; Wallops Ship Surveillance System; Source Lines Counter (SLiC) Version 4.0; Guidance, Navigation, and Control Program; Single-Frame Terrain Mapping Software for Robotic Vehicles; Auto Draw from Excel Input Files; Observation Scheduling System; CFDP for Interplanetary Overlay Network; X-Windows Widget for Image Display; Binary-Signal Recovery; Volumetric 3D Display System with Static Screen; MMIC Replacement for Gunn Diode Oscillators; Feature Acquisition with Imbalanced Training Data; Mount Protects Thin-Walled Glass or Ceramic Tubes from Large Thermal and Vibration Loads; Carbon Nanotube-Based Structural Health Monitoring Sensors; Wireless Inductive Power Device Suppresses Blade Vibrations; Safe, Advanced, Adaptable Isolation System Eliminates the Need for Critical Lifts; Anti-Rotation Device Releasable by Insertion of a Tool; A Magnetically Coupled Cryogenic Pump; Single Piezo-Actuator Rotary-Hammering Drill; Fire-Retardant Polymeric Additives; Catalytic Generation of Lift Gases for Balloons; Ionic Liquids to Replace Hydrazine; Variable Emittance Electrochromics Using Ionic Electrolytes and Low Solar Absorptance Coatings; Spacecraft Radiator Freeze Protection Using a Regenerative Heat Exchanger; Multi-Mission Power Analysis Tool; Correction for Self-Heating When Using Thermometers as Heaters in Precision Control Applications; Gravitational Wave Detection with Single-Laser Atom Interferometers; Titanium Alloy Strong Back for IXO Mirror Segments; Improved Ambient Pressure Pyroelectric Ion Source; Multi-Modal Image Registration and Matching for Localization of a Balloon on Titan; Entanglement in Quantum-Classical Hybrid; Algorithm for Autonomous Landing; Quantum-Classical Hybrid for Information Processing; Small-Scale Dissipation in Binary-Species Transitional Mixing Layers; Superpixel-Augmented Endmember Detection for Hyperspectral Images; Coding for Parallel Links to Maximize the Expected Value of Decodable Messages; and Microwave Tissue Soldering for Immediate Wound Closure.

Source record↗

NASA NTRS2018

Magnetospheric Multiscale Observations of Turbulent Magnetic and Electron Velocity Fluctuations in Earth's Magnetosheath Downstream of a Quasi-Parallel Bow Shock

We present statistical single-spacecraft observations of magnetic and electron velocity fluctuations in Earth's magnetosheath, likely in the vicinity of the magnetopause, downstream of a bow shock immersed in quasi-parallel interplanetary magnetic field conditions, a situation conducive to plasma turbulence in the downstream flow. These fluctuations exhibit scale-dependent behavior, wherein histograms of their Partial Variance of Increments (PVIB or PVIV(sub e)) demonstrate highly non-Gaussian forms at small scales and are reasonably well-described by kappa distributions, albeit with fitted values of the kappa parameter only slightly larger than 1.5, exemplifying their power law nature at large values of PVI. At larger scales, the PVI histograms lose their non-Gaussian nature and are well described by both Gaussian and kappa distributions with large values of the kappa parameter. The PVI histograms furthermore exhibit kurtosis that increases with decreasing scale, a characteristic that is much more prominent in the magnetic fluctuations than in the electron velocity fluctuations. This feature that is not yet explained. In both cases, the results are characteristic of turbulent intermittency.

Pollock, C. J.↗

NASA NTRSDate not supplied

Aerothermal Analysis of the Dragonfly Titan Entry

The Dragonfly mission will send a rotorcraft lander to the surface of Saturn’s moon Titan as part of the New-Frontiers program. This will be the first spacecraft to land on Titan since the Huygens probe’s descent in January of 2005 and only the second spacecraft to enter Titan’s atmosphere. The Dragonfly entry capsule is significantly larger than the Huygens probe and will experience higher aerothermal environments. This poster will provide an overview of the aerothermodynamic models used in the Dragonfly aeroshell design process. Titan provides a unique entry environment that has several fundamental differences from the environments at the more common entry destinations of Earth and Mars. The lack of atmospheric oxygen significantly reduces heatshield recession (expected to be negligible), which simplifies material response analysis but also reduces the efficiency of the thermal protection system. The atmos-phere is composed of mostly nitrogen and trace amounts of methane. During hypersonic entry this methane dissociates and leads to the formation of the molecule CN, which is known to radiate strongly in the shock layer. Current Dragonfly heating predictions estimate that radiation contributes about 50% of the total heat flux along the forebody and up to 90% on the aftbody, making radiation a key element of aerothermal analysis. To properly address the importance of radiation, a unique radiative-heating correlation was developed that incorporates normal-shock equilibrium chemistry predictions based on work from the Mars 2020 program. These new heating correlations agree well with Computational Fluid Dynamics (CFD) predictions and enable large-scale trajectory analyses by providing rapid heating predictions along candidate trajectories. Dragonfly aerothermal environments are generated with the Data Parallel Line Relaxation (DPLR) finite-volume Navier-Stokes solver alongside the Nonequilibrium Radiative Transport and Spectra (NEQAIR) radiation transport code. DPLR produces shock-aligned flowfields that incorporate the effects of both chemical and thermal nonequilibrium while NEQAIR solves the radiation transport equations along lines-of-sight through the flowfield solutions to predict the radiative heating on the aeroshell. Titan’s atmosphere produces complex thermal and chemical nonequilibria and so classical radiation approximations that extrapolate from a single line-of-sight, such as the Tangent-Slab method, were found to overpredict peak radiative heat fluxes by 10-20%. Therefore, all radiative heating is directly calculated using 3-D transport for both the forebody and aftbody to reduce unnecessary conservatism. A 21-species finite-rate chemistry model, including electrons and ionized species, is used in the CFD to ensure accurate vehicle heating predictions (the level of ionization is particularly for accurate radiative flux predictions). This poster will cover: 1) The models and assumptions used to simulate entry into Titan’s atmosphere, 2) Dragonfly aerothermal engineering correlations alongside statistical heating values, and 3) Driving aerothermal considerations for a Titan entry such as CN formation and radiation-flowfield coupling.

EDL↗