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At least 1,639 records · Page 91

Adaptive Mesh Refinement for Parallel in Time Methods

The project applied the multigrid-reduction-in-time (MGRIT) algorithm to an existing sub-cycled adaptive mesh refinement (AMR) code to investigate the performance of flows dominated by inertial physics. Previous work demonstrated good performance from MGRIT+AMR applied to flows dominated by diffusive physics. Consistent with previous experience, inertial physics negatively affected convergence rates and performance. Efforts to circumvent this issue by appealing to the physics of turbulence were investigated. It has been demonstrated that scales can be effectively transferred between multigrid levels for a turbulent flow resulting in a) partial convergence observed and b) nearly identical results to sequential time-stepping. Performance improvements have not yet been demonstrated - attempts at coarsening the grid on coarser MG levels compromises the solution quality and leads to divergence. This report summarize the accomplishments for the time-frame from 10/5/2020 to 12/31/2020 with an informal no-cost-extension to 05/20/2021

97 MATHEMATICS AND COMPUTING↗

Modeling of streamflow in a 30 km long reach spanning 5 years using OpenFOAM 5.x

Abstract. Developing accurate and efficient modeling techniques for streamflow at the tens-of-kilometers spatial scale and multi-year temporal scale is critical for evaluating and predicting the impact of climate- and human-induced discharge variations on river hydrodynamics. However, achieving such a goal is challenging because of limited surveys of streambed hydraulic roughness, uncertain boundary condition specifications, and high computational costs. We demonstrate that accurate and efficient three-dimensional (3-D) hydrodynamic modeling of natural rivers at 30 km and 5-year scales is feasible using the following three techniques within OpenFOAM, an open-source computational fluid dynamics platform: (1) generating a distributed hydraulic roughness field for the streambed by integrating water-stage observation data, a rough wall theory, and a local roughness optimization and adjustment strategy; (2) prescribing the boundary condition for the inflow and outflow by integrating precomputed results of a one-dimensional (1-D) hydraulic model with the 3-D model; and (3) reducing computational time using multiple parallel runs constrained by 1-D inflow and outflow boundary conditions. Streamflow modeling for a 30 km long reach in the Columbia River (CR) over 58 months can be achieved in less than 6 d using 1.1 million CPU hours. The mean error between the modeled and the observed water stages for our simulated CR reach ranges from −16 to 9 cm (equivalent to approximately ±7 % relative to the average water depth) at seven locations during most of the years between 2011 and 2019. We can reproduce the velocity distribution measured by the acoustic Doppler current profiler (ADCP). The correlation coefficients of the depth-averaged velocity between the model and ADCP measurements are in the range between 0.71 and 0.83 at 75 % of the survey cross sections. With the validated model, we further show that the relative importance of dynamic pressure versus hydrostatic pressure varies with discharge variations and topography heterogeneity. Given the model's high accuracy and computational efficiency, the model framework provides a generic approach to evaluate and predict the impacts of climate- and human-induced discharge variations on river hydrodynamics at tens-of-kilometers and decadal scales.

58 GEOSCIENCES↗

Scalable balanced training of conditional generative adversarial neural networks on image data

Here, we propose a distributed approach to train deep convolutional generative adversarial neural network (DC-CGANs) models. Our method reduces the imbalance between generator and discriminator by partitioning the training data according to data labels, and enhances scalability by performing a parallel training where multiple generators are concurrently trained, each one of them focusing on a single data label. Performance is assessed in terms of inception score, Fréchet inception distance, and image quality on MNIST, CIFAR10, CIFAR100, and ImageNet1k datasets, showing a significant improvement in comparison to state-of-the-art techniques to training DC-CGANs. Weak scaling is attained on all the four datasets using up to 1000 processes and 2000 NVIDIA V100 GPUs on the OLCF supercomputer Summit.

97 MATHEMATICS AND COMPUTING↗

A fast and accurate domain decomposition nonlinear manifold reduced order model

Here, this paper integrates nonlinear-manifold reduced order models (NM-ROMs) with domain decomposition (DD). NM ROMs approximate the full order model (FOM) state in a nonlinear-manifold by training a shallow, sparse autoencoder using FOM snapshot data. These NM-ROMs can be advantageous over linear-subspace ROMs (LS-ROMs) for problems with slowly decaying Kolmogorov n-width. However, the number of NM-ROM parameters that need to be trained scales with the size of the FOM. Moreover, for “extreme-scale” problems, the storage of high-dimensional FOM snapshots alone can make ROM training expensive. To alleviate the training cost, this paper applies DD to the FOM, computes NM-ROMs on each subdomain, and couples them to obtain a global NM-ROM. This approach has several advantages: Subdomain NM-ROMs can be trained in parallel, involve fewer parameters to be trained than global NM-ROMs, require smaller subdomain FOM dimensional training data, and can be tailored to subdomain specific features of the FOM. The shallow, sparse architecture of the autoencoder used in each subdomain NM-ROM allows application of hyper-reduction (HR), reducing the complexity caused by nonlinearity and yielding computational speedup of the NM-ROM. This paper provides the first application of NM-ROM (with HR) to a DD problem. In particular, this paper details an algebraic DD reformulation of the FOM, training a NM-ROM with HR for each sub domain, and a sequential quadratic programming (SQP) solver to evaluate the coupled global NM-ROM. Theoretical convergence results for the SQP method and a priori and a posteriori error estimates for the DD NM-ROM with HR are provided. The proposed DD NM-ROM with HR approach is numerically compared to a DD LS-ROM with HR on the 2D steady-state Burgers’ equation, showing an order of magnitude improvement in accuracy of the proposed DD NM-ROM over the DD LS-ROM.

97 MATHEMATICS AND COMPUTING↗

Ab-Initio Investigation of Finite Size Effects in Rutile Titania Nanoparticles with Semilocal and Nonlocal Density Functionals

In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and electronic gap of rutile titania nanoparticles with particle size. The surface energies and electronic gaps are calculated for cuboidal particles with minimum dimension ranging from 3.7 Angstrom (24 atoms) to 10.3 Angstrom (384 atoms) using a highly-parallel real-space DFT code to enable hybrid level DFT calculations of larger nanoparticles than are typically practical. We deconvolute the geometric and electronic finite size effects in surface energy, and evaluate the influence of defects on electronic gap and density of states (DOS). The electronic finite size effects in surface energy vanish when the minimum length scale of the nanoparticles becomes greater than 10 Angstrom. We show that this length scale is consistent with a computationally efficient numerical analysis of the characteristic length scale of electronic interactions. The surface energy of nanoparticles having minimum dimension beyond this characteristic length can be approximated using slab calculations that account for the geometric defects. In contrast, the finite size effects on the electronic gap and DOS is highly dependent on the shape and size of these particles. Furthermore, the DOS for cuboidal particles and more realistic particles constructed using the Wulff algorithm reveal that defect states within the electronic gap play a key role in determining the eigen value distribution of nanoparticles and the electronic gap does not converge to the bulk limit for the particle sizes investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

VTK-m User's Guide (V.1.8)

Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗

A Surrogate-Based Asynchronous Decomposition Technique for Realistic Security-Constrained Optimal Power Flow Problems

Here we present a decomposition approach for obtaining good feasible solutions for the security-constrained, alternating-current, optimal power flow (SC-AC-OPF) problem at an industrial scale and under real-world time and computational limits. The approach was designed while preparing and participating in ARPA-E’s Grid Optimization Competition (GOC) Challenge 1. The challenge focused on a near-real-time version of the SC-AC-OPF problem, where a base operating point is optimized, taking into account possible single-element contingencies, after which the system adapts its operating point following the response of automatic frequency droop controllers and voltage regulators. Our solution approach for this problem relies on state-of-the-art nonlinear programming algorithms, and it employs nonconvex relaxations for complementarity constraints, a specialized two-stage decomposition technique with sparse approximations of recourse terms and contingency ranking and prescreening. The paper describes and justifies our approach and outlines the features of its implementation, including functions and derivatives evaluation, warm-starting strategies, and asynchronous parallelism. We discuss the results of the independent benchmark of our approach by ARPA-E’s GOC team in Challenge 1, where it was found to consistently produce high-quality solutions across a wide range of network sizes and difficulty, and conclude by outlining future extensions of the approach.

97 MATHEMATICS AND COMPUTING↗

Challenges of Monte Carlo Transport

These are slides from a presentation for Parallel Summer School at Los Alamos National Laboratory. Solving discretized partial differential equations (PDEs) of interest can require a large number of computations. We can identify concurrency to allow parallel solution of discrete PDEs. Simulated particles histories can be used to solve the Boltzmann transport equation. Particle histories are independent in neutral particle transport, making them amenable to parallel computation. Physical parameters and method type determine the data dependencies of particle histories. Data requirements shape parallel algorithms for Monte Carlo. Then, Parallel Computational Physics and Parallel Monte Carlo are discussed and, finally, the results are given. The mesh passing method greatly simplifies the IMC implementation and allows simple load-balancing. Using MPI windows and passive, one-sided RMA further simplifies the implementation by removing target synchronization. The author is very interested in implementations of PGAS that may allow further optimization for one-sided, read-only memory access (e.g. Open SHMEM). The MPICH_RMA_OVER_DMAPP option and library is required to make one-sided messaging scale on Trinitite - Moonlight scales poorly. Interconnect specific libraries or functions are likely necessary to ensure performance. BRANSON has been used to directly compare the current standard method to a proposed method on idealized problems. The mesh passing algorithm performs well on problems that are designed to show the scalability of the particle passing method. BRANSON can now run load-imbalanced, dynamic problems. Potential avenues of improvement in the mesh passing algorithm will be implemented and explored. A suite of test problems that stress DD methods will elucidate a possible path forward for production codes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

OpenMP Parallelization and Optimization of Graph-Based Machine Learning Algorithms

In this paper, we investigate the OpenMP parallelization and optimization of two novel data classification algorithms. The new algorithms are based on graph and PDE solution techniques and provide significant accuracy and performance advantages over traditional data classification algorithms in serial mode. The methods leverage the Nystrom extension to calculate eigenvalue/eigenvectors of the graph Laplacian and this is a self-contained module that can be used in conjunction with other graph-Laplacian based methods such as spectral clustering. We use performance tools to collect the hotspots and memory access of the serial codes and use OpenMP as the parallelization language to parallelize the most time-consuming parts. Where possible, we also use library routines. We then optimize the OpenMP implementations and detail the performance on traditional supercomputer nodes (in our case a Cray XC30), and test the optimization steps on emerging testbed systems based on Intel’s Knights Corner and Landing processors. We show both performance improvement and strong scaling behavior. Finally, a large number of optimization techniques and analyses are necessary before the algorithm reaches almost ideal scaling.

97 MATHEMATICS AND COMPUTING↗

Immortal rays: Rethinking random ray neutron transport on GPU architectures

The Random Ray Method (TRRM) is a recently developed adaptation of the Method of Characteristics for neutral particle transport simulations. TRRM has demonstrated excellent performance on 3D nuclear reactor benchmark problems using CPU-based compute systems. When porting to GPU-based systems, however, new performance challenges arise that are unique to processors targeting massive fine-grained parallelism. For smaller problems, or for large problems that are domain decomposed across many computational nodes, the problem size per node has insufficient parallelism to saturate GPU node resources, thus greatly limiting speedup. In this study, we report on a newly developed “immortal ray” variant of TRRM. Here, the immortal ray technique exposes significantly more fine-grained parallelism by fundamentally reformulating the numerical details of ray discretization, resulting in performance tradeoffs with significant overall benefit on GPUs. For very small 2D simulation problems we found the new immortal ray variant allowed for up to a 4.4x speedup when run on a single GPU. For larger 3D simulation problems we found the new variant improved strong scaling by 3x when run on the Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗

Predictive Inverse Model for Advective Heat Transfer in a Short–Circuited Fracture: Dimensional Analysis, Machine Learning, and Field Demonstration

Identifying fluid flow maldistribution in planar geometries is a well–established problem in subsurface science/engineering. Of particular importance to the thermal performance of enhanced (or “engineered”) geothermal systems is identifying the existence of nonuniform (i.e., heterogeneous) permeability and subsequently predicting advective heat transfer. Here, machine learning via a genetic algorithm (GA) identifies the spatial distribution of an unknown permeability field in a two–dimensional Hele–Shaw geometry (i.e., parallel plates). The inverse problem is solved by minimizing the L2 norm between simulated residence time distribution (RTD) and measurements of an inert tracer breakthrough curve (BTC) (C–Dot nanoparticle). Principal component analysis (PCA) of spatially correlated permeability fields enabled reduction of the parameter space by more than a factor of 10 and restricted the inverse search to reservoir–scale permeability variations. Thermal experiments and tracer tests conducted at the mesoscale Altona Field Laboratory (AFL) demonstrate that the method accurately predicts the effects of extreme flow channeling on heat transfer in a single bedding–plane rock fracture. However, this is only true when the permeability distributions provide adequate matches to both tracer RTD and frictional pressure loss. Without good agreement to frictional pressure loss, it is still possible to match a simulated RTD to measurements, but subsequent predictions of heat transfer are grossly inaccurate. Here, the results of this study suggest that it is possible to anticipate the thermal effects of flow maldistribution, but only if both simulated RTDs and frictional pressure loss between fluid inlets and outlets are in good agreement with measurements.

42 ENGINEERING↗

The emergence of three-dimensional chiral domain walls in polar vortices

Abstract Chirality or handedness of a material can be used as an order parameter to uncover the emergent electronic properties for quantum information science. Conventionally, chirality is found in naturally occurring biomolecules and magnetic materials. Chirality can be engineered in a topological polar vortex ferroelectric/dielectric system via atomic-scale symmetry-breaking operations. We use four-dimensional scanning transmission electron microscopy (4D-STEM) to map out the topology-driven three-dimensional domain walls, where the handedness of two neighbor topological domains change or remain the same. The nature of the domain walls is governed by the interplay of the local perpendicular (lateral) and parallel (axial) polarization with respect to the tubular vortex structures. Unique symmetry-breaking operations and the finite nature of domain walls result in a triple point formation at the junction of chiral and achiral domain walls. The unconventional nature of the domain walls with triple point pairs may result in unique electrostatic and magnetic properties potentially useful for quantum sensing applications.

36 MATERIALS SCIENCE↗

Drag Force and Superfluidity in the Supersolid Stripe Phase of a Spin–Orbit-Coupled Bose–Einstein Condensate

The phase diagram of a spin–orbit-coupled two-component Bose gas includes a supersolid stripe phase, which is featuring density modulations along the direction of the spin–orbit coupling. This phase has been recently found experimentally [31]. In the present work, we characterize the superfluid behavior of the stripe phase by calculating the drag force acting on a moving impurity. Because of the gapless band structure of the excitation spectrum, the Landau critical velocity vanishes if the motion is not strictly parallel to the stripes, and energy dissipation takes place at any speed. Moreover, due to the spin–orbit coupling, the drag force can develop a component perpendicular to the velocity of the impurity. Finally, by estimating the time over which the energy dissipation occurs, we find that for slow impurities, the effects of friction are negligible on a time scale up to several seconds, which is comparable with the duration of a typical experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Parallel Element Agglomeration Multilevel Monte Carlo Library (ParELAGMC)

ParELAGMC is a parallel distributed memory C++ library for multilevel Monte Carlo (MLMC) simulations with algebraically constructed coarse spaces for estimating statistical moments of a quantity of interest involving solutions of partial differential equations with uncertain coefficients. A primary focus of the library is the scalable generation of Gaussian random fields using a novel stochastic PDE (SPDE) sampling technique for large-scale simulations. A key feature in the SPDE sampling technique is a novel non-matching mesh embedding technique to mitigate artificial boundary artifacts that are inherent in the method. Example applications to uncertainty quantification of subsurface flow simulations in the mixed finite element setting are provided as well.

Osborn, SarahV.↗

Partnership for Edge Physics Simulation

A major goal of our participation in the Edge Physics Simulation project has been to contribute to the understanding of the self-organization of tokamak turbulence fluctuations resulting in the formation of a staircase structure in the ion temperature. A second important goal is to demonstrate how small scale turbulence in plasmas self-organizes with dynamically driven quasi-stationary flow shear. These goals have been accomplished through the analyses of the statistical properties of XGC1 flux driven Gyrokinetic electrostatic ion temperature gradient (ITG) turbulence simulation data in which neutrals are included. The ITG turbulence data, and in particular fluctuation data, were obtained from a massively parallel flux-driven gyrokinetic full-f particle-in-cell simulation of a DIII-D like equilibrium. Below some the findings are summarized. It was observed that the emergence of staircase structure is related to the variations in the normalized temperature gradient length (R/LT) and the poloidal flow shear. Average turbulence intensity is found to be large in the vicinity of minima in R/LTi, where ITG growth is expected to be lower. The distributions of the occurrences of potential fluctuation are found to be Gaussian away from the staircase-step locations, but they are found to be non-Gaussian in the vicinity of staircase-step locations. The results of analytically derived expressions for the distribution of the occurrences of turbulence intensity and intensity flux were compared with the corresponding quantities computed using XGC1 simulation data and good agreement is found. The derived expressions predicts inward and outward propagation of turbulence intensity flux in an intermittent fashion. The outward propagation of turbulence intensity flux occurs at staircase-step locations and is related to the change in poloidal flow velocity shear and to the change in the ion temperature gradient. The standard deviation, skewness and kurtosis for turbulence quantities were computed and found to be large in the vicinity of the staircase-step structures. Large values of skewness and kurtosis can be explained by a temporary opening and closing of the structure which allows turbulence intensity events to propagate. The staircase patterns may reduce the ion heat transport and a manipulation of these patterns may be used to optimize heat transport in tokamaks. An additional objective of the research in support of the Edge Physics Simulation initiative has been to improve the understanding of scrape-off layer thermal transport. In planning experiments and designing future tokamaks, it is important to understand the physical effects that contribute to divertor heat-load fluxes. The research accomplished will contribute to developing new models for the scrape-off layer region. The XGC0 code was used to compute the heat fluxes and the heat-load width in the outer divertor plates of C-Mod and DIII-D tokamaks. It was observed that the width of the XGC0 neoclassical heat-load was approximately inversely proportional to the total plasma current. Anomalous transport in the H-mode pedestal region of five Alcator C-Mod discharges, representing a collisionality scan, was analyzed. The understanding of anomalous transport in the pedestal region is important for the development of a comprehensive model for the H-mode pedestal slope. It was found that the electron thermal anomalous diffusivities at the pedestal top increase with the electron collisionality. This dependence can point to the DRIBM as the modes that drive the anomalous transport in the plasma edge of highly collisional discharges. The effects of plasma shaping on the H-mode pedestal structure was also investigated. The differences in the predicted H-mode pedestal width and height for the DIII-D discharges with different elongation and triangularities were discussed. For the discharges with higher elongation, it was found that the gradients of the plasma profiles in the H-mode pedestal reach semi-steady states. In these simulations, the pedestal slowly continued to evolve to higher pedestal pressures and bootstrap currents until the peeling ballooning stability conditions were satisfied. The discharges with lower elongation do not reach the semi-steady state, and ELM crashes were triggered at earlier times. The plasma elongation was found to have a stronger stabilizing effect than the plasma triangularity. For the discharges with lower elongation and lower triangularity, the ELM frequency was large, and the H-mode pedestal evolves rapidly. It was found that the temperature of neutrals in the scrape-off-layer region can affect the dynamics of the H-mode pedestal buildup. However, the final pedestal profiles were nearly independent of the neutral temperature. The elongation and triangularity affected the pedestal widths of plasma density and electron temperature profiles differently. This study illustrated a new mechanism for controlling the pedestal bootstrap current and the pedestal stability.

97 MATHEMATICS AND COMPUTING↗

Generation of Turbulence in Colliding Reconnection Jets

The collision of magnetic reconnection jets is reported on by means of a three-dimensional numerical simulation at the kinetic scale, in the presence of a strong guide field. We demonstrate that turbulence develops due to the collision of jets, producing several current sheets in reconnection outflows, aligned with the guide field direction. The turbulence is mainly two-dimensional, with stronger gradients in the plane perpendicular to the guide field and low wave-like activity in the parallel direction. First, we provide a numerical method to isolate the central turbulent region. Second, we analyze the spatial second-order structure function and prove that turbulence is confined in this region. Lastly, we compute local magnetic and electric frequency spectra, finding a trend in the subion range that differs from typical cases for which the Taylor hypothesis is valid, as well as wave activity in the range between ion and electron cyclotron frequencies. Our findings are relevant to understand observed collisions of reconnection jets in space plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗

Scale-dependent spatial variabilities of hydrological exchange flows and transit time in a large regulated river

Hydrological exchange flows (HEF) across the river-aquifer interface and the associated residence time of river water in the aquifer have important implications for contaminant plume migration and biogeochemical processes in the river corridor. HEFs and residence time are influenced by both subsurface physical features and hydrologic forcing related to the transport process, which can exhibit complex spatial and temporal variations. In this study, we used a massively parallel subsurface flow model and a particle-tracking model to study the influences of different control factors on spatial variability of HEFs and residence time distributions (RTD) in the Hanford Reach of the Columbia River in Washington State. A total number of 100M particles were randomly injected in time and space and then tracked in a model domain that covers a 51-km 2 area (15.1M model cells). We used hourly river stages and groundwater levels to drive the model to provide dynamic velocity fields for the particle tracking in the simulation period that was longer than 2 years. The groundwater flow simulation and particle-tracking results provide the first comprehensive assessment of the spatial distribution of HEFs and residence time in large complex river corridors. Overall, our results show that the aquifer hydrogeological structure has the strongest correlation with the extent and magnitude of exchange flux. The residence time exhibits complex patterns that are impacted by all the river geomorphologic, hydrodynamic, and hydrogeologic factors and are strongly correlated with the downwelling ratio of exchange flux. The new insights gained through this study can be used to support the development of reduced-order models of HEFs and RTDs for large complex river systems.

54 ENVIRONMENTAL SCIENCES↗

Empirical validation and comparison of methodologies to simulate micro and macro-encapsulated PCMs in the building envelope

Thermal Energy Storage (TES) has the potential to shift peak electricity demand. Passive TES is usually implemented in building envelope as micro and macro encapsulated phase change materials (PCM) to shift electric energy demand and therefore requires careful heat transfer analysis. Whole building energy modelling with simplified heat transfer analysis has become extremely important for designers, architects, engineers, and researchers to predict energy performance of buildings. It is important to validate PCM modelling algorithms used in building energy programs to quantify their error and prove their capacity to model different PCM encapsulation types. This study uses data from a microencapsulated PCM and two macroencapsulated PCMs (Bio based PCM and hydrate salts) tested in full-scale using the Advanced Multiscale Building Energy Research (AMBER) Lab located at the Colorado School of Mines and is used to validate a numerical algorithm written in MATLAB language. To approximate the heat transfer through a wall assembly with macroencapsulated PCM pouches, several modelling techniques that can reduce 3D heat transfer characteristics to 1D are explored in this research. A parallel path heat transfer modelling approach is found to give the closest agreement with the experimental data for the pouched PCMs in building envelope applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗