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At least 1,099 records · Page 61

Efficient quadrature rules for finite element discretizations of nonlocal equations

In this paper we design efficient quadrature rules for finite element discretizations of nonlocal diffusion problems with compactly supported kernel functions. Two of the main challenges in nonlocal modeling and simulations are the prohibitive computational cost and the nontrivial implementation of discretization schemes, especially in three-dimensional settings. In this work we circumvent both challenges by introducing a parametrized mollifying function that improves the regularity of the integrand, utilizing an adaptive integration technique, and exploiting parallelization. We first showthat the “mollified” solution converges to the exact one as the mollifying parameter vanishes, then we illustrate the consistency and accuracy of the proposed method on several two- and three-dimensional test cases. Furthermore, we demonstrate the good scaling properties of the parallel implementation of the adaptive algorithm and we compare the proposed method with recently developed techniques for efficient finite element assembly.

97 MATHEMATICS AND COMPUTING↗

Mechanisms for the Generation of Complex Fracture Networks: Observations From Slant Core, Analog Models, and Outcrop

We use observations of hydraulic fractures in core, outcrop attributes of natural hydraulic fractures, and analogue models, to address how hydraulic fracture networks evolve. A slant core from the Wolfcamp Formation—an unconventional shale hydrocarbon reservoir in the Permian Basin of West Texas—collected within 18 m and 30 m of two hydraulically stimulated horizontal wells, provided an opportunity to examine hydraulic fractures directly. In approximately 183 m of core, 309 calcite-sealed natural opening-mode fractures and 375 hydraulic fractures were identified. Many hydraulic fractures in the core show complex morphology, including twist-hackle segmentation, diversion, and bifurcation; these structures most commonly develop at lithological bed boundaries and mechanical heterogeneities such as natural fractures and concretions. An outcrop of bed-parallel pavements in the Cretaceous Boquillas Formation in West Texas contains opening-mode fractures that likely formed by natural hydraulic fracturing. Fracture traces provide evidence of twist-hackle segmentation, and are typically associated with bed boundaries and preexisting bed-parallel stylolites. A laboratory study of hydraulic fracturing of 33 synthetic blocks of gypsum and hydrostone revealed fracture steps, diversions, twist hackles, and multiple overlapping fractures together with information on fracture growth directions. These complexities in the fracture network were dominantly nucleated at inclusions used to simulate pre-existing fractures, and as a result of mechanical heterogeneity introduced by the wellbore and perforations. Collectively, our results show that complex fracture networks are produced in hydraulic fracturing of self-sourced reservoir strata. Mechanical stratigraphic boundaries and other heterogeneities are likely to enhance fracture network complexity through the processes of segmentation, diversion, and bifurcation. These processes create multiple fracture strands, resulting in an increased number of hydraulic fractures over those initiated, thereby increasing total fracture surface area. Our study provides insight into hydraulic fracture network propagation, and has applications for evaluation, completion, production, and fracture modeling of unconventional reservoirs.

54 ENVIRONMENTAL SCIENCES↗

The MOOSE electromagnetics module

The Multiphysics Object-Oriented Simulation Environment (MOOSE) electromagnetics module has been developed to increase MOOSE physics module capabilities, enabling standalone and coupled computational electromagnetics within the MOOSE multiphysics ecosystem. The module is actively being utilized in the areas of plasma physics and advanced manufacturing, and it currently provides initial demonstrated capability in multi-dimensional, complex-valued electromagnetic wave propagation, electrostatic contact, reflection and transmission, and electromagnetic eigenvalue problems. Two-dimensional wave propagation and one-dimensional wave reflection and transmission are showcased as examples in this work. The modularity, parallelism, and plug-in infrastructure for custom future development is inherited from MOOSE itself, and the module can be used with both MOOSE-based and external codes, giving great flexibility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of Extended Aging and Oxidation on Linear Poly(propylenimine)-Mesoporous Silica Composites for CO 2 Capture from Simulated Air and Flue Gas Streams

Physical aging or degradation of amine-containing polymers and supported amine adsorbents is a critical issue that could limit practical application of such materials for CO 2 capture. However, to date, there is a scarcity of studies that evaluate the long-term stability of amine-based sorbents without the exclusive use of accelerated aging tests. Here, we demonstrate that extended aging (~2 years) of linear poly(propylenimine) (LPPI) confined in mesoporous silica (SBA-15) supports does not drastically impact the CO 2 adsorption performance under simulated flue gas (10% CO 2 ) and direct air capture (DAC, 400 ppm CO 2 ) conditions, although the behavior of the aged sorbents and polymers in the two CO 2 concentration regimes differs. Sorbents made with aged LPPI had modestly decreased CO 2 uptake performance (<~20% lower) compared to the fresh polymers, with overall good CO 2 cycling performance. The data indicate that only slow degradation occurs under the deployed ambient storage conditions. Even after extended aging, the LPPI-based sorbents preserved their ability to display stable temperature-swing cycling performance. In parallel, the impact of blending LPPI polymers of different number-average molecular weights, M n , is evaluated, seeking to understand its impact on adsorbent performance. We find that the results demonstrate that blends of two M n aged LPPI give similar CO 2 adsorption performance to adsorbents made from a single M n LPPI, suggesting that molecular weight will not negatively impact adsorbent performance in the studied M n range. After an accelerated oxidation experiment, the aged LPPI sorbents retained a larger portion of the samples’ original performance when cycling under simulated flue gas conditions than under DAC conditions. However, in each case, the oxidized sorbents could be cycled repeatedly with consistent uptake performance. Overall, these first of their kind extended aging tests suggest that LPPI-based amine adsorbents offer promise for long term, stable use in carbon capture applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational flow modeling of triply periodic minimal surfaces as feed channel spacers in ultra-high pressure reverse osmosis applications

Triply periodic minimal surfaces (TPMS) are a special class of mathematical surfaces characterized by a high surface area-to-volume ratio. They have generated considerable interest in fields such as acoustics, heat transfer, and membrane-based filtration processes. This study evaluates the performance of four different TPMS designs—Schoen Gyroid, Schoen Crossed Layers of Parallels (CLP), Schoen Transverse Crossed Layers of Parallels (tCLP), and Schwarz-Primitive—when used as feed channel spacers under ultra-high pressure reverse osmosis (UHPRO) conditions, at approximately 200 bar. Our experimentally validated computational fluid dynamics model reveal different flow patterns within the feed channels for each of the four TPMS designs, leading to varying hydrodynamic and permeation properties. Under the simulated UHPRO conditions, the Gyroid and tCLP designs yield up to a 23% increase in average permeate velocity and a 14% reduction in average membrane-surface concentration relative to a non-woven spacer of the same porosity. Furthermore, the enhanced performance comes with an increased feed channel pressure drop, although it only constitutes less than 4% of the operating pressure when extrapolated for a meter-long membrane module. Additionally, the study analyzes the effects of varying inlet velocity and spacer porosity on membrane performance. Overall, this research provides valuable insights into the potential use of TPMS spacers in UHPRO applications.

36 MATERIALS SCIENCE↗

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗

Elliptic multipoles and the modeling of narrow-gap bend magnets in accelerators

We highlight the virtues of 2D elliptic-multipole field expansions in modeling the magnetic fields of narrow-aperture, straight-axis bending magnets with parallel faces, addressing the limitations of the conventional circular multipole series when the beam-orbit sagitta exceeds the magnet's vertical half-gap. The elliptic multipoles provide a convenient way to represent the field in all aspects of the magnet development (design, particle-tracking simulations, measurements). We propose a numerically robust method of data analysis to determine the elliptic (or circular) multipoles from stretched-wire measurements with the wire moving on an arbitrary path.

Venturini, Marco↗

A Generalized Stress Inversion Approach With Application to Residual Stress Estimation

In this work develop a generalized stress inversion technique (or the generalized inversion method) capable of recovering stresses in linear elastic bodies subjected to arbitrary cuts. Specifically, given a set of displacement measurements found experimentally from digital image correlation (DIC), we formulate a stress estimation inverse problem as a partial differential equation-constrained optimization problem. We use gradient-based optimization methods, and we accordingly derive the necessary gradient and Hessian information in a matrix-free form to allow for parallel, large-scale operations. By using a combination of finite elements, DIC, and a matrix-free optimization framework, the generalized inversion method can be used on any arbitrary geometry, provided that the DIC camera can view a sufficient part of the surface. We present numerical simulations and experiments, and we demonstrate that the generalized inversion method can be applied to estimate residual stress.

42 ENGINEERING↗

Wavefront shaping with a Hadamard basis for scattering soil imaging

Here, soil is a scattering medium that inhibits imaging of plant-microbial-mineral interactions that are essential to plant health and soil carbon sequestration. However, optical imaging in the complex medium of soil has been stymied by the seemingly intractable problems of scattering and contrast. Here, we develop a wavefront shaping method based on adaptive stochastic parallel gradient descent optimization with a Hadamard basis to focus light through soil mineral samples. Our approach allows a sparse representation of the wavefront with reduced dimensionality for the optimization. We further divide the used Hadamard basis set into subsets and optimize a certain subset at once. Simulation and experimental optimization results demonstrate our method has an approximately seven times higher convergence rate and overall better performance compared to that with optimizing all pixels at once. The proposed method can benefit other high-dimensional optimization problems in adaptive optics and wavefront shaping.

47 OTHER INSTRUMENTATION↗

A study on dc fault handling of dc-dc converter based on series and parallel connected DABs in MVdc applications

With the increase of direct current (dc) based power generating stations and loads, multi-terminal medium voltage dc (MT-MVdc) systems are gaining popularity. The dc sources and loads are interfaced with the MT-MVdc systems using series and parallel connected dual-active-bridge (SP-DAB). In this paper, the dc fault ride through procedure of SP-DAB meant for MT-MVdc application is analyzed. The need for dc breaker (DCB) under the requirements of MT-MVdc is established through EMT simulation studies. It is shown that an additional dc filter capacitor is essential at the output terminals of the SP-DAB to ride through the dc faults.

Jaldanki, Sreenivasa [ORNL] (ORCID:000000028122322↗

Three practical workflow schedulers for easy maximum parallelism

Runtime scheduling and workflow systems are an increasingly popular algorithmic component in HPC because they allow full system utilization with relaxed synchronization requirements. There are so many special-purpose tools for task scheduling, one might wonder why more are needed. Use cases seen on the Summit supercomputer needed better integration with MPI and greater flexibility in job launch configurations. Preparation, execution, and analysis of computational chemistry simulations at the scale of tens of thousands of processors revealed three distinct workflow patterns. A separate job scheduler was implemented for each one using extremely simple and robust designs: file-based, task-list based, and bulk-synchronous. Comparing to existing methods shows unique benefits of this work, including simplicity of design, suitability for HPC centers, short startup time, and well-understood per-task overhead. All three new tools have been shown to scale to full utilization of Summit, and have been made publicly available with tests and documentation. This work presents a complete characterization of the minimum effective task granularity for efficient scheduler usage scenarios. Here, these schedulers have the same bottlenecks, and hence similar task granularities as those reported for existing tools following comparable paradigms.

97 MATHEMATICS AND COMPUTING↗

Studying Open Quantum Systems Relevant to Chemistry on a Trapped-Ion Quantum Simulator (Final Technical Report)

This project advances the trapped-ion quantum simulator as a versatile platform for studying open quantum system phenomena. We aim to contribute to the emerging quantum simulation toolkits and enable simulation of nanoscale energy processes. Trapped-ion platforms offer unique capabilities: their vibrational motion can be precisely manipulated, measured, and coherently coupled to auxiliary qubits. The vibrational mode can function both as a highly sensitive quantum sensor and a programmable environment bath. Using this platform, we achieved three major outcomes. First, we demonstrated using the vibrational mode as an ultrasensitive probe for testing fundamental physics, including possible nonlinear quantum mechanics effects. Second, we established that these modes can act as controllable baths in which tunable noise and loss can enhance or modify energy-transfer dynamics, providing the experimental preparation toward studying mechanisms relevant to chemical reactions and light-harvesting systems. Third, by introducing controllable nonlinear gain and loss, we showed theoretically how simulations using trapped ions can model vibrationally-assisted energy transport in a non‐Hermitian quantum system comprising a chromophore dimer weakly coupled to a vibrational mode. Exploring the non‐Hermitian dynamics of the whole system including vibrations, we found that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near an exceptional point. This theoretical work on simulation of energy transfer processes in driven non‐Hermitian quantum systems revealed an interesting novel path to study open quantum systems dynamics under conditions of gain and loss. We then further explored the benefits of controllable gain and loss with an experimental realization of quantum analogs of nonlinear oscillators, namely, the van der Pol oscillator. Here we observed mutual synchronization mediated by collective dissipation between two oscillators. In parallel, we explored related quantum networking protocols using the same trapped-ion platform, developing fast, high-fidelity schemes for distributing entanglement. Together, these achievements show that trapped-ion vibrational modes provide a highly programmable and high-fidelity platform for investigating complex dissipative quantum behavior, while enabling new approaches to remote quantum sensing, energy science, and nonlinear quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Microgrid energy scheduling under uncertain extreme weather: Adaptation from parallelized reinforcement learning agents

Microgrids are useful solutions for integrating renewable energy resources and providing seamless green electricity to minimize carbon footprint. In recent years, extreme weather events happened often worldwide and caused significant economic and societal losses. Such events bring uncertainties to the microgrid energy scheduling problems and increase the challenges of microgrid operation. Traditional optimization approaches suffer from the inaccuracy of the uncertain microgrid model and the unseen events. Existing reinforcement learning (RL) - based approaches are also hampered by the limited generalization and the increasing computational burden when stochastic formulations are required to accommodate the uncertainties. This paper proposes a new parallelized reinforcement learning (PRL) method based on the probabilistic events to handle the microgrid energy uncertainties. Specifically, several local learning agents are employed to interact with pertinent microgrid environments in a distributed manner and report outcomes to the global agent, which will optimize microgrid energy resources online during extreme events. The stochastic microgrid energy optimization problem is reformulated to include all possible scenarios with probabilities. The advantage estimate functions of learning agents are designed with a backward sweep to transfer the outcomes to the value function updating process. Two simulation studies, stochastic optimization and online testing, are performed to compare with several existing RL approaches. Results substantiate that the proposed PRL method can achieve up to 20% optimization performance improvement with 4 and 28 times less computation cost than Q-learning with experience replay and multi-agent Q-learning approaches, respectively.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Optimizing Error-Bounded Lossy Compression for Scientific Data With Diverse Constraints

Vast volumes of data are produced by today's scientific simulations and advanced instruments. These data cannot be stored and transferred efficiently because of limited I/O bandwidth, network speed, and storage capacity. Error-bounded lossy compression can be an effective method for addressing these issues: not only can it significantly reduce data size, but it can also control the data distortion based on user-defined error bounds. In practice, many scientific applications have specific requirements or constraints for lossy compression, in order to guarantee that the reconstructed data are valid for post hoc analysis. For example, some datasets contain irrelevant data that should be isolated in particular and users often have intuition regarding value ranges, geospatial regions, and other data subsets that are crucial for subsequent analysis. Existing state-of-the-art error-bounded lossy compressors, however, do not consider these constraints during compression, resulting in inferior compression ratios with respect to user's post hoc analysis, due to the fact that the data itself provides little or no value for post hoc analysis. In this work we address this issue by proposing an optimized framework that can preserve diverse constraints during the error-bounded lossy compression, e.g., cleaning the irrelevant data, efficiently preserving different precision for multiple value intervals, and allowing users to set diverse precision over both regular and irregular regions. We perform our evaluation on a supercomputer with up to 2,100 cores. Experiments with six real-world applications show that our proposed diverse constraints based error-bounded lossy compressor can obtain a higher visual quality or data fidelity on reconstructed data with the same or even higher compression ratios compared with the traditional state-of-the-art compressor SZ. Furthermore, our experiments also demonstrate very good scalability in compression performance compared with the I/O throughput of the parallel file system.

97 MATHEMATICS AND COMPUTING↗

Efficient Parallelization of Irregular Applications on GPU Architectures

With the enlarging computation capacity of general Graphics Processing Units (GPUs), leveraging GPUs to accelerate parallel applications has become a critical topic in academia and industry. However, a wide range of irregular applications with the computation-/memory-intensive nature cannot easily achieve high GPU utilization. The challenges mainly involve the following aspects: first, data dependence leads to coarse-grained kernel and inefficient parallelism; second, heavy GPU memory usage may cause frequent memory evictions and extra overhead of I/O; third, specific computation patterns produce memory redundancies; last, workload balance and data reusability conjunctly benefit the overall performance, but there may exist a dynamic trade-off between them. Targeting these challenges, this dissertation proposes multiple optimizations to accelerate two real-world applications: many-body correlation functions to simulate nuclear physics in a large-scale scientific system; the other is the eALS-based matrix factorization recommendation system. To accelerate the calculations of many-body correlation functions, this dissertation presents three frameworks in GPU memory management and multi-GPU scheduling. Firstly, an optimized systematic GPU memory management framework, MemHC, utilizes a series of new memory reduction designs in GPU memory allocation, CPU/GPU communications, and GPU memory oversubscription. Secondly, an enhanced multi-GPU scheduling framework, MICCO, particularly by taking both data dimension (e.g., data reuse and data eviction) and computation dimension into account. MICCO designs a heuristic scheduling algorithm and a machine learning-based regression model to generate the optimal settings of a proposed new concept to manage the trade-off. Thirdly, a locality-aware multi-GPU scheduling framework. This scheduler leverages pipeline batch generation with a looking-ahead strategy by building local dependency graphs for memory transfer reduction and better data reuse, achieving up to 79.92% memory cost reduction and 1.67x speedup. To parallelize the eALS-based recommendation system, this dissertation proposes an efficient CPU/GPU heterogeneous recommendation system, HEALS. HEALS employs newly designed architecture-adaptive data formats to achieve load balance and good data locality on CPU and GPU. To mitigate the data dependence, HEALS presents a CPU/GPU collaboration model for both task parallelism and data parallelism with multiple kernel computation optimizations. In summary, this dissertation efficiently accelerates two typical irregular applications on GPUs by building four frameworks, including CPU/GPU collaboration, GPU memory management, and multi-GPU scheduling.

Wang, Qihan↗

Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction

In this study, we have extended our graphical processing unit (GPU)-accelerated direct configuration interaction program to multiple devices, reducing iteration times for configuration spaces of 165 million determinants to only 3 s using NVIDIA P100 GPUs. Similar improvements in the one- and two-particle reduced density matrix formation allow for fast analytical energy gradients and electronic properties. Our parallel algorithm enables the calculation of arbitrarily large configuration spaces (limited only by available system memory), with iteration times of 13 min for an active space of 18 electrons in 18 orbitals (2.4 billion determinants) using six consumer grade NVIDIA 1080Ti GPUs. These advances enable routine molecular dynamics simulations, geometry optimizations, and absorption spectrum calculations for molecules with large configuration spaces, a task that has heretofore required massive computational effort. In this work, we demonstrate the utility of our program by generating the absorption spectrum for diphenyl acetylene at the floating occupation molecular orbital complete active space configuration interaction level of theory. Lastly, several active spaces were investigated to assess the dependence of spectral features on orbital space dimension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Faraday effect in collisional magnetized plasmas

Faraday rotation is a valuable diagnostic tool for investigating laboratory and astrophysical plasmas, but it has almost exclusively been treated in the collisionless limit (despite the non-negligible role of Coulomb collisions in many laboratory plasmas). Here, we show that Faraday rotation can occur in collisional plasmas and that the usual effect is curiously altered by collisions. Namely, an initially linearly polarized light wave—propagating parallel to a uniform magnetic field—becomes elliptically polarized in the collisional plasma, and collisional absorption of the wave also occurs. Moreover, the ellipticity and rotation angle are quantifiably sensitive to the fidelity of the collisional transport coefficients. As we will demonstrate with particle-in-cell EPOCH simulations, these effects offer a stringent diagnostic tool for benchmarking multi-scale plasma simulation codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Observation of a magneto-Rayleigh-Taylor instability in magnetically collimated plasma jets

We present the direct experimental observation of the formation of a diamagnetic cavity and magneto-Rayleigh-Taylor (MRT) instability in a β ≈ 1 high energy density plasma. Proton radiography is used to measure the two dimensional path-integrated magnetic field in a laser-produced plasma propagating parallel to a preimposed magnetic field. Flutelike structures, associated with the MRT instability, are observed to grow at the surface of the cavity, with a measured wavelength of 1.2 mm and growth time of 4 ns. These measurements are in good agreement with predictions of three dimensional magnetohydrodynamic simulations using the GORGON code. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗