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At least 811 records · Page 45

Lattice study of quark distribution amplitudes in the pion and its excitations

Lattice QCD serves as a computational framework capable of predicting the spectrum of hadronic excitations from first principles. Our desire to describe the wealth of existing experimental data on the spectrum and to predict the outcomes of future experiments poses numerous challenges. Thus, obtaining an accurate resolution of excited states using methods of LQCD is complicated due to the faster decay of excited state correlation functions in Euclidean space in comparison with those of ground states, which we overcome through the use of anisotropic lattices with a finer temporal than spatial discretization. The aim of this project is to go beyond the spectrum to discern the structure of the states through the computation of the quark distribution amplitudes for both the ground and excited pion states on improved anisotropic lattices developed by the Hadron Spectrum Collaboration. Application of variational method allows us to extract the excited-state spectrum. When combined with undergoing parallel perturbative study of renormalization coefficients for quark bilinear operators, this work will enable us to explore the internal structure of the excited states, and to investigate the approach to a quark and gluon description of hadrons when probed at high-momentum transfers.

Mastropas, Ekaterina↗

Approximate Bayesian Computation applied to the Diffuse Gamma-Ray Sky

ABSTRACT Many sources contribute to the diffuse gamma-ray background (DGRB), including star forming galaxies, active galactic nuclei, and cosmic ray interactions in the Milky Way. Exotic sources, such as dark matter annihilation, may also make some contribution. The photon counts-in-pixels distribution is a powerful tool for analysing the DGRB and determining the relative contributions of different sources. However, including photon energy information in a likelihood analysis of the counts-in-pixels distribution quickly becomes computationally intractable as the number of source types and energy bins increase. Here, we apply the likelihood-free method of approximate Bayesian computation (ABC) to the problem. We consider a mock analysis that includes contributions from dark matter annihilation in Galactic subhaloes as well as astrophysical backgrounds. We show that our results using ABC are consistent with the exact likelihood when energy information is discarded, and that significantly tighter parameter constraints can be obtained with ABC when energy information is included. ABC presents a powerful tool for analysing the DGRB and understanding its varied origins.

79 ASTRONOMY AND ASTROPHYSICS↗

Multigrid treatment of implicit continuum diffusion

Implicit treatment of diffusive terms of various differential orders common in continuum mechanics modeling, such as computational fluid dynamics, is investigated with spectral and multigrid algorithms in non-periodic 2D domains. In doubly periodic time dependent problems these terms are handled efficiently by spectral methods, but in non-periodic systems solved with distributed memory parallel computing and 2D domain decomposition, this efficiency is lost for a large number of processors. Here, we built and present here a multigrid algorithm for these types of problems that outperforms a spectral solution employing the highly optimized FFTW library. This solver is suitable for high performance computing and may be able to efficiently treat implicit diffusion of arbitrary order by introducing auxiliary equations of lower order. We test these solvers for fourth and sixth order diffusion with harmonic test functions as well as turbulent 2D magnetohydrodynamic simulations. It is also shown that an anisotropic operator without mixed-derivative terms improves model accuracy and speed, and we examine the impact that the various diffusion operators have on the energy, the enstrophy, and the qualitative aspect of a simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Localized overlap algorithm for unexpanded dispersion energies

First-principles-based, linearly scaling algorithm has been developed for calculations of dispersion energies from frequency-dependent density susceptibility (FDDS) functions with account of charge-overlap effects. The transition densities in FDDSs are fitted by a set of auxiliary atom-centered functions. The terms in the dispersion energy expression involving products of such functions are computed using either the unexpanded (exact) formula or from inexpensive asymptotic expansions, depending on the location of these functions relative to the dimer configuration. This approach leads to significant savings of computational resources. In particular, for a dimer consisting of two elongated monomers with 81 atoms each in a head-to-head configuration, the most favorable case for our algorithm, a 43-fold speedup has been achieved while the approximate dispersion energy differs by less than 1% from that computed using the standard unexpanded approach. In contrast, the dispersion energy computed from the distributed asymptotic expansion differs by dozens of percent in the van der Waals minimum region. A further increase of the size of each monomer would result in only small increased costs since all the additional terms would be computed from the asymptotic expansion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Net-charge probability distributions in heavyion collisions at chemical freeze-out

We compute net-proton probability distributions in heavy ion collisions within the hadron resonance gas model. The model results are compared with data taken by the STAR Collaboration in Au-Au collisions at {radical}s{sub NN} = 200 GeV for different centralities and for the central energy bin at {radical}s{sub NN} = 39 GeV. We show that, in central Au-Au collisions at {radical}s{sub NN} = 39 GeV, the measured distribution is consistent with the hadron resonance gas model but differs from the predictions of the model at {radical}s{sub NN} = 200 GeV. At the highest energy, deviations from model results are smaller for peripheral collisions. We argue that such properties of probability distributions are expected if the freeze-out conditions probed by fluctuations are located close to the QCD crossover transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

UPC++ Programmer’s Guide (v1.0-2019.3.0)

UPC++ is a C++11 library that provides Partitioned Global Address Space (PGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The PGAS model is single program, multiple-data (SPMD), with each separate constituent process having access to local memory as it would in C++. However, PGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the processes. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

UPC++ v1.0 Programmer’s Guide (Revision 2019.9.0)

UPC++ is a C++11 library that provides Partitioned Global Address Space (PGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The PGAS model is single program, multiple-data (SPMD), with each separate constituent process having access to local memory as it would in C++. However, PGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the processes. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

UPC++ Programmer’s Guide, v1.0-2018.9.0

UPC++ is a C++11 library that provides Partitioned Global Address Space (PGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The PGAS model is single program, multiple-data (SPMD), with each separate constituent process having access to local memory as it would in C++. However, PGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the processes. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

UPC++ v1.0 Programmer’s Guide, Revision 2020.10.0

UPC++ is a C++11 library that provides Partitioned Global Address Space (PGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The PGAS model is single program, multiple-data (SPMD), with each separate constituent process having access to local memory as it would in C++. However, PGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the processes. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

UPC++ v1.0 Programmer’s Guide, Revision 2020.3.0

UPC++ is a C++11 library that provides Partitioned Global Address Space (PGAS) programming. It is designed for writing parallel programs that run efficiently and scale well on distributed-memory parallel computers. The PGAS model is single program, multiple-data (SPMD), with each separate constituent process having access to local memory as it would in C++. However, PGAS also provides access to a global address space, which is allocated in shared segments that are distributed over the processes. UPC++ provides numerous methods for accessing and using global memory. In UPC++, all operations that access remote memory are explicit, which encourages programmers to be aware of the cost of communication and data movement. Moreover, all remote-memory access operations are by default asynchronous, to enable programmers to write code that scales well even on hundreds of thousands of cores.

97 MATHEMATICS AND COMPUTING↗

Spatially distributed infection increases viral load in a computational model of SARS-CoV-2 lung infection

A key question in SARS-CoV-2 infection is why viral loads and patient outcomes vary dramatically across individuals. Because spatial-temporal dynamics of viral spread and immune response are challenging to study in vivo, we developed Spatial Immune Model of Coronavirus (SIMCoV), a scalable computational model that simulates hundreds of millions of lung cells, including respiratory epithelial cells and T cells. SIMCoV replicates viral growth dynamics observed in patients and shows how spatially dispersed infections can lead to increased viral loads. The model also shows how the timing and strength of the T cell response can affect viral persistence, oscillations, and control. By incorporating spatial interactions, SIMCoV provides a parsimonious explanation for the dramatically different viral load trajectories among patients by varying only the number of initial sites of infection and the magnitude and timing of the T cell immune response. When the branching airway structure of the lung is explicitly represented, we find that virus spreads faster than in a 2D layer of epithelial cells, but much more slowly than in an undifferentiated 3D grid or in a well-mixed differential equation model. These results illustrate how realistic, spatially explicit computational models can improve understanding of within-host dynamics of SARS-CoV-2 infection.

59 BASIC BIOLOGICAL SCIENCES↗

Transport in Stochastic Media with Random Chord Length Distributions

Thermal radiation transport computations in binary Markovian random mixtures rely almost exclusively on the Levermore-Pomraning (LP) model which is obtained by applying a heuristic closure to the ensemble averaged random medium transport equation. The validity of this model has been extensively tested by comparing numerical results over a broad parameter range (material types and mixing parameters) against benchmark solutions in planar geometry. The conditions under which the LP-model provides useful results and when it breaks down are now well established, but work to date has been largely restricted to homogeneous mixing statistics, i.e., the mean chord lengths of both materials are taken to be spatially constant. In recent work, this limitation was relaxed by allowing the mean chord lengths and, in a consistent fashion, the volume fractions in the LP-model to vary spatially and in a follow-up investigation benchmark solutions were obtained by ensemble averaging results over material realizations sampled from a nonhomogeneous Poisson process (NHPP). Numerical experiments in rod geometry with specifically linear and quadratic spatial dependence of chord lengths showed that the material averaged radiation intensities vary nonmonotonically with depth into the medium, in stark contrast to solutions obtained assuming uniform chord lengths. Moreover, depending on the local optical thickness and strength of scattering, the LP-model results showed locally more nuanced deviations from the benchmark solutions than was the case with constant chord lengths. These limited numerical investigations highlight the nontrivial qualitative and quantitative consequences of nonhomogeneous mixing statistics, in particular that closure approximations may not be uniformly valid or invalid over the problem domain.

42 ENGINEERING↗

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗

Nonlinear evolution of dark matter subhalos and applications to warm dark matter

We describe the methodology to include nonlinear evolution, including tidal effects, in the computation of subhalo distribution properties in both cold (CDM) and warm (WDM) dark matter universes. Using semi-analytic modeling, we include effects from dynamical friction, tidal stripping, and tidal heating, allowing us to dynamically evolve the subhalo distribution. We calibrate our nonlinear evolution scheme to the CDM subhalo mass function in the Aquarius N-body simulation, producing a subhalo mass function within the range of simulations. We find tidal effects to be the dominant mechanism of nonlinear evolution in the subhalo population. Finally, we compute the subhalo mass function for m {sub χ} = 1.5 keV WDM including the effects of nonlinear evolution, and compare radial number densities and mass density profiles of subhalos in CDM and WDM models. We show that all three signatures differ between the two dark matter models, suggesting that probes of substructure may be able to differentiate between them.

79 ASTRONOMY AND ASTROPHYSICS↗

Prosumer-Based Distributed Autonomous Cyber-Physical Architecture for Ultra-reliable Green Electricity Internetworks

This project, the first of its kind, proposes a new architecture for decentralized management and control of future electricity grids with millions of decision-makers. These economically motivated decision-makers are called prosumers (producer-consumers). Prosumers can produce, consume, and/or store electricity and make strategic decisions enabled by communication networks. Prosumers can be as large as a utility or as small as an electric vehicle or a smart house with a home energy management system. The report first provides an impression of the functionality envisioned in prosumer-based smart grids and the philosophy behind their design. The architecture is intended to provide a platform for many possibilities in service definition and trading. The functionality of the architecture is identified by functional and non-functional requirements related to decentralized control and optimization. In this report, three key technologies are proposed for enabling distributed operation and control in prosumer-based smart grids. The first technology is a cyber-infrastructure model, which provides an underlying framework for distributed communication and computation in smart grids. The model is based on service-oriented computing paradigm and is compatible with the existing service-oriented technologies, used in enterprise computing, such as Web Services. However, it extends these technologies for handling the hard-to-predict real-time aspects of smart grids by introducing resource-aware service deployment and quality-of-service (QoS)-aware service monitoring phases. The second technology is a distributed frequency regulation (DFR) framework, which can ensure midterm frequency stability while avoiding inter-area oscillations and using a limited control effort. DFR can complement today’s Automatic Generation Control (AGC) systems by providing an advanced protocol for coordination between AGC systems of different prosumers. The main advantage of the DFR technology is that each frequency regulator only needs to communicate with its neighbors in the network. The efficacy of DFR is shown through simulations on real-world electric energy systems of different scale and complexity. The third technology introduced in this project is decentralized unit commitment (DUC) for heterogeneous prosumers. The DUC technology is a new scalable method for formulating and solving a distributed energy scheduling problem. The algorithm extends the alternating direction method of multipliers (ADMM) and includes several heuristics to mitigate oscillations and traps in local optimality that result from the nonconvexity of unit commitment. The main advantages of DUC is that it can solve the unit commitment problem for large-scale power systems of more than 3,000 nodes faster than the state-of-the-art, centralized methods, and that it is scalable to energy scheduling problems of prosumer systems of any size. In summary, this report illustrates that the distributed architecture for prosumer-based power grids is an enabler of transforming aging power grids into sustainable, resilient, reliable, and efficient smart grids with some desirable functionalities similar to the Internet.

24 POWER TRANSMISSION AND DISTRIBUTION↗

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Distributed memory parallel Markov random fields using graph partitioning

Markov random fields (MRF) based algorithms have attracted a large amount of interest in image analysis due to their ability to exploit contextual information about data. Image data generated by experimental facilities, though, continues to grow larger and more complex, making it more difficult to analyze in a reasonable amount of time. Applying image processing algorithms to large datasets requires alternative approaches to circumvent performance problems. Aiming to provide scientists with a new tool to recover valuable information from such datasets, we developed a general purpose distributed memory parallel MRF-based image analysis framework (MPI-PMRF). MPI-PMRF overcomes performance and memory limitations by distributing data and computations across processors. The proposed approach was successfully tested with synthetic and experimental datasets. Additionally, the performance of the MPI-PMRF framework is analyzed through a detailed scalability study. We show that a performance increase is obtained while maintaining an accuracy of the segmentation results higher than 98%. The contributions of this paper are: (a) development of a distributed memory MRF framework; (b) measurement of the performance increase of the proposed approach; (c) verification of segmentation accuracy in both synthetic and experimental, real-world datasets

97 MATHEMATICS AND COMPUTING↗