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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Threadsafe Dynamic Neighbor Lists for Monte Carlo Ray Tracing

Monte Carlo (MC) transport codes offer high-fidelity modeling of particle transport physics, but their high computational cost makes them impractical for many applications. For some applications such as multiphysics and depletion that use finely discretized geometries, a large portion of this computational cost is attributable to ray tracing. Neighbor lists are a well-known method for accelerating ray-tracing calculations in a MC code, but despite their prevalence, little work has been published on the details of their implementation. The fine details can have a significant impact on performance, particularly when using shared-memory parallelism. This paper addresses these details of implementation with a discussion of different neighbor list schemes and their impact on software runtime. Performance tests were run by using OpenMC on a pin-cell problem discretized with up to 200 axial regions. The results demonstrate that switching from surface-based to cell-based neighbor lists leads to a 10 faster calculation rate for the most fine discretization. Finally, using a threadsafe shared-memory data structure results in a 20% faster calculation rate versus simple threadprivate neighbor lists. Results here show that a data structure that is contiguous in memory improves performance by only 1% to 2% over noncontiguous linked lists.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Toward Polydisperse Flows With MFIX-EXA

In the presence of large size disparities, single-grid neighbor search algorithms lead to inflated neighbor lists that significantly degrade the performance of Lagrangian particle solvers. If Eulerian–Lagrangian (EL) frameworks are to remain performant when simulating realistic systems, improved neighbor detection approaches must be adopted. To this end, we consider the application of a multigrid neighbor search (MGNS) algorithm in the mfix-exa software package, an exascale EL solver built upon the AMReX library. Here, details regarding the implementation and verification of MGNS are provided along with speedup curves for a bidisperse mixing layer. MGNS is shown to yield up to 15$\times$ speedup on CPU and 6$\times$ speedup on GPU for the problems considered here. The mfix-exa software is then validated for a variety of polydisperse flows. Finally, a brief discussion is given for how dynamic MGNS may be completed, with application to spatially varying particle size distributions.

42 ENGINEERING↗
DOE OSTI2022

Memory access optimization for particle operations in computational fluid dynamics-discrete element method simulations

Computational Fluid Dynamics - Discrete Element Method is used to model gas-solid systems in several applications in energy, pharmaceutical and petrochemical industries. Computational performance bottlenecks often limit the problem sizes that can be simulated at industrial scale. The data structures used to store several millions of particles in such large-scale simulations have a large memory footprint that does not fit into the processor cache hierarchies on current high-performance-computing platforms, leading to reduced computational performance. This paper specifically addresses this aspect of memory access bottlenecks in industrial scale simulations. The use of space-filling curves to improve memory access patterns is described and their impact on computational performance is quantified in both shared and distributed memory parallelization paradigms. The Morton space filling curve applied to uniform grids and k-dimensional tree partitions are used to reorder the particle data-structure thus improving spatial and temporal locality in memory. The performance impact of these techniques when applied to two benchmark problems, namely the homogeneous-cooling-system and a fluidized-bed, are presented. We report these optimization techniques lead to approximately two-fold performance improvement in particle focused operations such as neighbor-list creation and data-exchange, with ~ 1.5 times overall improvement in a fluidization simulation with 1.27 million particles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

AENET–LAMMPS and AENET–TINKER : Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials

Machine-learning potentials (MLPs) trained on data from quantum-mechanics based first-principles methods can approach the accuracy of the reference method at a fraction of the computational cost. To facilitate efficient MLP-based molecular dynamics and Monte Carlo simulations, an integration of the MLPs with sampling software is needed. Here, we develop two interfaces that link the atomic energy network (ænet) MLP package with the popular sampling packages TINKER and LAMMPS. The three packages, ænet, TINKER, and LAMMPS, are free and open-source software that enable, in combination, accurate simulations of large and complex systems with low computational cost that scales linearly with the number of atoms. Scaling tests show that the parallel efficiency of the ænet–TINKER interface is nearly optimal but is limited to shared-memory systems. The ænet–LAMMPS interface achieves excellent parallel efficiency on highly parallel distributed memory systems and benefits from the highly optimized neighbor list implemented in LAMMPS. We demonstrate the utility of the two MLP interfaces for two relevant example applications: the investigation of diffusion phenomena in liquid water and the equilibration of nanostructured amorphous battery materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Algorithmic and GPU enhancements for molecular dynamics in Cabana and LAMMPS

The focus of this milestone was to implement and test new algorithms and optimizations for improved GPU performance by molecular dynamics (MD) and related particle codes. The work was done in the CoPA Cabana library, the CabanaMD mini-app which uses Cabana to implement and benchmark prototypical MD models, and the LAMMPS MD code which is used by the ECP EXAALT project as well as for materials modeling generally. Efforts included (a) implementation of new or optimized algorithms for fundamental MD kernels like neighbor-list building and FFTs which are also widely used in other particle methods, (b) performance testing of data structure layouts for both simple pairwise and computationally intense neural network potentials, (c) optimizations aimed at improving GPU performance for models with small atom counts, and (d) optimizations specific to the SNAP interatomic potential due to its importance for the EXAALT project.

36 MATERIALS SCIENCE↗
DOE OSTI2022

CabanaPD

CabanaPD is a meshfree peridynamics application built with Cabana and Kokkos. Kokkos enables performance portability across hardware architectures and Cabana provides particle capabilities including multi-node MPI support. The main components of CabanaPD are particle initialization, neighbor list generation, force and energy computation, time integration, and multi-node particle communication. In addition, options for creating pre-cracked regions and particle boundary conditions are available. CabanaPD currently enables two common force models: prototype microelastic brittle (PMB) and linear peridynamic solid (LPS). For both of these models, versions with and without fracture as well as linearized model options are available. CabanaPD is designed to be extensible for addition of more complex force models, boundary conditions, etc.

Reeve, Sam↗
NASA NTRS2011

Technique for Solving Electrically Small to Large Structures for Broadband Applications

Fast iterative algorithms are often used for solving Method of Moments (MoM) systems, having a large number of unknowns, to determine current distribution and other parameters. The most commonly used fast methods include the fast multipole method (FMM), the precorrected fast Fourier transform (PFFT), and low-rank QR compression methods. These methods reduce the O(N) memory and time requirements to O(N log N) by compressing the dense MoM system so as to exploit the physics of Green s Function interactions. FFT-based techniques for solving such problems are efficient for spacefilling and uniform structures, but their performance substantially degrades for non-uniformly distributed structures due to the inherent need to employ a uniform global grid. FMM or QR techniques are better suited than FFT techniques; however, neither the FMM nor the QR technique can be used at all frequencies. This method has been developed to efficiently solve for a desired parameter of a system or device that can include both electrically large FMM elements, and electrically small QR elements. The system or device is set up as an oct-tree structure that can include regions of both the FMM type and the QR type. The system is enclosed with a cube at a 0- th level, splitting the cube at the 0-th level into eight child cubes. This forms cubes at a 1st level, recursively repeating the splitting process for cubes at successive levels until a desired number of levels is created. For each cube that is thus formed, neighbor lists and interaction lists are maintained. An iterative solver is then used to determine a first matrix vector product for any electrically large elements as well as a second matrix vector product for any electrically small elements that are included in the structure. These matrix vector products for the electrically large and small elements are combined, and a net delta for a combination of the matrix vector products is determined. The iteration continues until a net delta is obtained that is within the predefined limits. The matrix vector products that were last obtained are used to solve for the desired parameter. The solution for the desired parameter is then presented to a user in a tangible form; for example, on a display.

Jandhyala, Vikram↗
NASA NTRS1993

Smoothed particle hydrodynamics with GRAPE-1A

We describe the implementation of a smoothed particle hydrodynamics (SPH) scheme using GRAPE-1A, a special-purpose processor used for gravitational N-body simulations. The GRAPE-1A calculates the gravitational force exerted on a particle from all other particles in a system, while simultaneously making a list of the nearest neighbors of the particle. It is found that GRAPE-1A accelerates SPH calculations by direct summation by about two orders of magnitudes for a ten thousand-particle simulation. The effective speed is 80 Mflops, which is about 30 percent of the peak speed of GRAPE-1A. Also, in order to investigate the accuracy of GRAPE-SPH, some test simulations were executed. We found that the force and position errors are smaller than those due to representing a fluid by a finite number of particles. The total energy and momentum were conserved within 0.2-0.4 percent and 2-5 x 10 exp -5, respectively, in simulations with several thousand particles. We conclude that GRAPE-SPH is quite effective and sufficiently accurate for self-gravitating hydrodynamics.

Umemura, Masayuki↗
DOE OSTI2023

Investigating the large-scale environment of wide-angle tailed radio galaxies in the local Universe

We present a statistical analysis of the large-scale (up to two Mpc) environment of a homogeneous and complete sample, both in radio and optical selection, of wide-angle tailed radio galaxies (WATs) in the local Universe (i.e., with redshifts z ≲ 0.15). The analysis is carried out using the parameters obtained from cosmological neighbors within two Mpc of the target source. Results regarding the large-scale environments of the WATs are then compared with those of Fanaroff–Riley type I (FR Is) and type II (FR IIs) radio galaxies listed in two other homogeneous and complete catalogs and selected with the same criterion adopted for the WATs catalog. We obtain indication that at low redshift, WATs inhabit environments with a larger number of galaxies than those of FR Is and FR IIs. In the explored redshift range, the physical size of the galaxy group or cluster in which the WATs reside appears to be almost constant with respect to FR Is and FR IIs, being around one Mpc. From the distribution of the concentration parameter, defined as the ratio between the number of cosmological neighbors lying within 500 kpc and within one Mpc, we conclude that WATs tend to inhabit the central region of the group or cluster in which they reside, in agreement with the general paradigm that WATs are the brightest cluster or group galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2014

Simulation of a Method to Directly Image Exoplanets Around Multiple Stars Systems

Direct imaging of extra-solar planets has now become a reality, especially with the deployment and commissioning of the first generation of specialized ground-based instruments such as the GPI, SPHERE, P1640 and SCExAO. These systems will allow detection of planets 107 times fainter than their host star. For space-based missions, such as EXCEDE, EXO-C, EXO-S, WFIRST/AFTA, different teams have shown in laboratories contrasts reaching 10(exp −10) within a few diffraction limits from the star using a combination of a coronagraph to suppress light coming from the host star and a wavefront control system. These demonstrations use a deformable mirror (DM) to remove residual starlight (speckles) created by the imperfections of telescope. However, all these current and future systems focus on detecting faint planets around a single host star or unresolved binaries/multiples, while several targets or planet candidates are located around nearby binary stars such as our neighbor star Alpha Centauri. Until now, it has been thought that removing the light of a companion star is impossible with current technology, excluding binary star systems from target lists of direct imaging missions. Direct imaging around binaries/multiple systems at a level of contrast allowing Earth-like planet detection is challenging because the region of interest, where a dark zone is essential, is contaminated by the light coming from the hosts star companion. We propose a method to simultaneously correct aberrations and diffraction of light coming from the target star as well as its companion star in order to reveal planets orbiting the target star. This method works even if the companion star is outside the control region of the DM (beyond its half-Nyquist frequency), by taking advantage of aliasing effects.

Multiple Stars↗
NASA NTRS1990

Isolated galaxies, pairs, and groups of galaxies

The authors searched for isolated galaxies, pairs and groups of galaxies in the CfA survey (Huchra et al. 1983). It was assumed that the distances to galaxies are given by R = V/H sub o, where H sub o = 100 km s(exp -1) Mpc(exp -1) and R greater than 6 Mpc. The searching procedure is close to those, applied to find superclusters of galaxies (Kalinkov and Kuneva 1985, 1986). A sphere with fixed radius r (asterisk) is described around each galaxy. The mean spatial density in the sphere is m. Let G (sup 1) be any galaxy and G (sup 2) be its nearest neighbor at a distance R sub 2. If R sub 2 exceeds the 95 percent quintile in the distribution of the distances of the second neighbors, then G (sup 1) is an isolated galaxy. Let the midpoint of G (sup 1) and G (sup 2) be O sub 2 and r sub 2=R sub 2/2. For the volume V sub 2, defined with the radius r sub 2, the density D sub 2 less than k mu, the galaxy G (sup 2) is a single one and the procedure for searching for pairs and groups, beginning with this object is over and we have to pass to another object. Here the authors present the groups - isolated and nonisolated - with n greater than 3, found in the CfA survey in the Northern galactic hemisphere. The parameters used are k = 10 and r (asterisk) = 5 Mpc. Table 1 contains: (1) the group number, (2) the galaxy, nearest to the multiplet center, (3) multiplicity n, (4) the brightest galaxy if it is not listed in (2); (5) and (6) are R.A. and Dec. (1950), (7) - mean distance D in Mpc. Further there are the mean density rho (8) of the multiplet (galaxies Mpc (exp -3), (9) the density rho (asterisk) for r (asterisk) = 5 Mpc and (10) the density rho sub g for the group with its nearest neighbor. The parenthesized digits for densities in the last three columns are powers of ten.

Kuneva, I.↗
NASA NTRS1977

Evolution of open magnetic structures on the sun - The Skylab period

High-resolution harmonic analysis of the measured photospheric magnetic field of the sun is used to construct models of open magnetic structures over a period of 11 solar rotations. The models successfully reproduce the surface location and topology of all coronal holes during the Skylab period. In addition, there is persistent evidence in the models that open field lines are associated with active regions in a systematic way. These associations are listed for the period studied; they suggest that open field lines are a basic feature of solar magnetism. Specific examples of the evolution of coronal holes and of calculated open structures are presented. Quantitative study of the measured field strength within and neighboring a hole confirms the fact that coronal hole regions are indistinguishable by local magnetic properties. However, the calculated field strengths at the footpoints of open field lines within coronal holes show distinct evolutionary patterns and may indicate that, at least in young coronal holes, a significant amount of magnetic flux is closed. Problems of studying magnetic field divergence by using these models are discussed.

Levine, R. H.↗
DOE OSTI2022

Quasars with Proper Motions and the Link to Double and Multiple AGNs

Gaia used a large sample of photometrically selected active galactic nuclei (AGNs) and quasars to remove the residual spin of its global proper motion system in order to achieve a maximally inertial reference frame. A small fraction of these reference objects have statistically significant astrometric proper motions in Gaia EDR3. We compile a source sample of 105,593 high-fidelity AGNs with accurate spectroscopically determined redshifts above 0.5 from the SDSS and normalized proper motions below 4. The rate of genuinely perturbed proper motions is at least 0.17%. A smaller high completeness sample of 152 quasars with excess proper motions at a confidence level of 0.9995 is examined in detail. Pan-STARRS images and Gaia-resolved pairs reveal that 29% of the sample are either double sources or gravitationally lensed quasars. An Anderson–Darling test on parameters of a smaller high-reliability sample and their statistical controls reveals 17 significant factors that favor multiplicity and multi-source structure as the main cause of perturbed astrometry. Using a nearest-neighbor distance statistical analysis and counts of close companions in Gaia on a much larger initial sample of AGNs, an excess of closely separated sources in Gaia is detected. At least 0.33% of all optical quasars are genuinely double or multiply imaged. We provide a list of 44 candidate double or multiple AGNs and four previously known gravitational lenses. Many proper motion quasars may be more closely separated, unresolved doubles exhibiting the variability imposed motion effect, and a smaller fraction may be chance alignments with foreground stars causing weak gravitational lensing.

Astrometric microlensing effect↗
DOE OSTI2026

Identifying materials-level sources of performance variation in superconducting transmon qubits

The Superconducting Quantum Materials and Systems Center, a U. S. Department of Energy National Quantum Information Science Research Center, has conducted a comprehensive and coordinated study using superconducting transmon qubit chips with known performance metrics to identify the underlying materials-level sources of device-to-device performance variation. Following qubit coherence measurements, these qubits of varying base superconducting metals and substrates have been examined with various non-destructive and invasive material characterization techniques at Northwestern University, Ames National Laboratory, and Fermilab as part of a blind study. We find trends in variations of the depth of the etched substrate trench, the thickness of the surface oxide, and the geometry of the sidewall, which when combined, lead to correlations with the T1 lifetime across different qubits on the same chip. In addition, we provide a list of features that varied from device to device, for which the impact on performance requires further studies. Finally, we identify two low-temperature characterization techniques that may potentially serve as proxy tools for qubit measurements. These insights provide materials-oriented solutions to not only reduce performance variations across neighboring devices but also to engineer and fabricate devices with optimal geometries to achieve performance metrics beyond the state-of-the-art values.

Murthy, Akshay A. [Fermilab] (ORCID:00000001767768↗
DOE OSTI2021

Group size mediates effects of intraspecific competition and forest structure on productivity in a recovering social woodpecker population

Conservation of endangered social wildlife in disturbance-prone forests is challenging because direct and indirect effects of management strategies developed at the time of species’ listing when population density is low may change under high-density conditions in locally recovered populations. Here, we used piecewise structural equation modeling to evaluate direct and indirect drivers of productivity in the federally endangered cooperatively breeding red-cockaded woodpecker Dryobates borealis (RCW) on Savannah River Site, South Carolina, USA. We estimated direct and indirect relationships among group size, neighboring group sizes, fledgling production, density of cavity tree clusters occupied by RCWs, area satisfying threshold criteria of ≥22 stems ha –1 of pines ≥35.6 cm diameter at breast height (dbh), <1.4 m 2 ha –1 basal area (BA) of hardwoods 7.6–22.9 cm dbh, and <6% hardwood canopy cover, and area treated with prescribed fire, and tested whether group size mediated indirect effects of area satisfying threshold criteria on fledgling production. Increases in area with ≥22 stems ha –1 of pines ≥35.6 cm dbh and <1.4 m 2 ha –1 BA of hardwoods 7.6–22.9 cm dbh, and area treated with prescribed fire, but not area with <6% hardwood canopy cover, had direct positive effects on group size. Group size and area treated with prescribed fire, but not area satisfying threshold criteria, had direct positive effects on fledgling production. The direct effect of neighboring group sizes on fledgling production was negative and smaller relative to the direct positive effect of group size on fledgling production. Overall, our results indicate positive direct effects of group size on fledgling production outweighed negative direct effects of neighboring group sizes, and that group size mediated positive indirect effects of area satisfying structural threshold criteria on fledgling production. These findings indicate that ongoing forest management aimed to increase area with ≥22 pines ha –1 ≥35.6 cm dbh and <1.4 m 2 ha –1 BA of hardwoods 7.6–22.9 cm dbh will promote large group sizes, which in turn improve fledgling production and offset costs of heightened competition with neighboring groups under high-density conditions. Additionally, positive effects of area treated with prescribed fire on RCW group size and fledgling production indicate prescribed fire has unique contributions to woodpecker productivity, likely via direct effects on forest structure and potentially indirect effects on arthropod prey available to foraging RCWs. Furthermore, by simultaneously accounting for multiple drivers of productivity in social wildlife, our study contributes to the understanding of how increases in social wildlife population sizes can alter previously documented habitat-fitness relationships.

prescribed fire↗
DOE OSTI2024

A GPU accelerated mixed-precision Smoothed Particle Hydrodynamics framework with cell-based relative coordinates

Smoothed Particle Hydrodynamics (SPH) is essential for modeling complex large-deformation problems across various applications, requiring significant computational power. A major portion of SPH computation time is dedicated to the Nearest Neighboring Particle Search (NNPS) process. While advanced NNPS algorithms have been developed to enhance SPH efficiency, the potential efficiency gains from modern computation hardware remain underexplored. Here, this study investigates the impact of GPU parallel architecture, low-precision computing on GPUs, and GPU memory management on NNPS efficiency. Our approach employs a GPU-accelerated mixed-precision SPH framework, utilizing low precision float-point 16 (FP16) for NNPS while maintaining high precision for other components. To ensure FP16 accuracy in NNPS, we introduce a Relative Coordinated-based Link List (RCLL) algorithm, storing FP16 relative coordinates of particles within background cells. Our testing results show three significant speedup rounds for CPU-based NNPS algorithms. The first comes from parallel GPU computations, with up to a 1000x efficiency gain. The second is achieved through low-precision GPU computing, where the proposed FP16-based RCLL algorithm offers a 1.5x efficiency improvement over the FP64-based approach on GPUs. By optimizing GPU memory bandwidth utilization, the efficiency of the FP16 RCLL algorithm can be further boosted by 2.7x, as demonstrated in an example with 1 million particles. Our code is released at https://github.com/pnnl/lpNNPS4SPH.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A careful examination of closure models in Euler–Lagrange Simulations of compressible multiphase flow in a planar shock particle curtain problem

In this work we present a comprehensive investigation of state-of-the-art closure models employed to represent interphase momentum, thermal, and work exchange between the gas and particulate phases for Euler–Lagrange (EL) simulations in shock-driven flows. A complete list of closures for the force, torque, heat transfer, and work exchange models is provided. In particular, the present work includes a stochastic closure for the particle-to-particle variation in the quasi-steady force and a deterministic closure for particle-to-particle variation in the added mass force in an EL framework. These variations arise due to the presence of neighboring particles and particle–particle interactions. To investigate the importance of each closure term, we carry out fully three-dimensional simulations for a planar shock propagating over a random bed of inert particles. The primary goal is to evaluate the role of each closure term on the gas dynamic features (such as transmitted and reflected shock locations) and particle curtain features (such as upstream and downstream curtain locations). To this end, thirteen cases are considered, with each case progressively including a closure model with the goal to identify and quantify its contribution to the simulated dynamics. We show that the volume fraction dependence of the mean force models plays an important role in generating wave-like instabilities that lead to concentration bands. In addition, fluctuations in quasi-steady and added mass forces primarily decrease the internal instabilities that tend to enhance local volume fraction variations. Particle rotation is primarily due to inter-particle collisions, is generally weak, and does not play an important role in the translational dynamics for the present configuration. Inter-phase heat transfer has a strong effect on gas phase temperature, slows down the transmitted and reflected shocks, and decreases the width of the curtain. Furthermore, the absence of a work-coupling model fails to conserve the total energy, greatly under-predicts the gas temperature which in turn affects the particle dynamics.

Compressible flow↗