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At least 595 records · Page 33

Throughput Estimation of Data Transport Networks From Digital Twin Measurements

Digital twins of networked infrastructures, known as Virtual Infrastructure Twins (VITs), are increasingly used for software development, pre-deployment testing, and design space exploration. While VITs avoid the costs and potential disruptions associated with experiments on operational networks, their throughput measurements are typically not sufficiently accurate for performance profiling of wide-area networks that they emulate. Here, machine learning (ML) methods are developed to transform these inaccurate VIT network throughput measurements to closely match in peak and overall profile of those from a physical testbed or production network. First, a micro kernel network reflecting a physical network is utilized to collect one-time measurements on a host to support this ML transformation. Then, a generic multi-modal ML method is developed to learn a map that transforms measurements from subsequent VITs on the same host to match past, current and follow-on testbed and cloud networks. ML generalization equations are derived to establish its correctness and probabilistically guarantee its generalization accuracy. Experimental results are presented for a variety of VIT hosts with target testbed and cloud networks; they include a case study of a four-site science ecosystem wherein inaccurate convex VIT measurement profiles are transformed into accurate concave profiles of target networks.

97 MATHEMATICS AND COMPUTING↗

Prediction of thermal conductivity in dielectrics using fast, spectrally-resolved phonon transport simulations

We present a new method for predicting effective thermal conductivity in materials, informed by ab initio material property simulations. Using the Boltzmann transport equation in a self-adjoint angular flux formulation, we performed simulations in silicon at room temperatures over length scales varying from 10 nm to 10 micron and report temperature distributions, spectral heat flux and thermal conductivity. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. In this method, a closure term is introduced to the transport equation which acts as a redistribution kernel for the total energy bath of the system. This term is an effective indicator of the degree of disorder between the spectral phonon radiance and the angular phonon intensity of the transport system. In conclusion, we employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations.

36 MATERIALS SCIENCE↗

The f{sub 0}(1370), f{sub 0}(1710), f{sub 2}(1270), f{sub 2}{sup '}(1525), and K{sub 2}{sup *}(1430) as dynamically generated states from vector meson-vector meson interaction

We report on some recent developments in understanding the nature of the low-lying mesonic resonances f{sub 0}(1370), f{sub 0}(1710), f{sub 2}(1270), f{sub 2}{sup '}(1525), and K{sub 2}*(1430). In particular we show that these five resonances can be dynamically generated from vector meson-vector meson interaction in a coupled-channel unitary approach, which utilizes the phenomenologically very successful hidden-gauge Lagrangians to produce the interaction kernel between two vector mesons, which is then unitarized by the Bethe-Salpeter-equation method. The data on the strong decay branching ratios, total decay widths, and radiative decay widths of these five states, and on related J/{psi} decay processes can all be well described by such an approach. We also make predictions, compare them with the results of earlier studies, and highlight observables that if measured can be used to distinguish different pictures of these resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-E-T-189: First Experimental Verification of the Accuracy of Absolute Dose Reconstruction From PET-CT Imaging of Yttrium 90 Microspheres

Purpose: In the past few years there have been numerous proposals for 3D dose reconstruction from the PET-CT imaging of patients undergoing radioembolization treatment of the liver with yttrium-90 microspheres. One of the most promising techniques uses convolution of the measured PET activity distribution with a pre-calculated Monte Carlo dose deposition kernel. The goal of the present study is to experimentally verify the accuracy of this method and to analyze the significance of various error sources. Methods: Optically stimulated luminescence detectors (OSLD) were used (NanoDot, Landauer) in this experiment. Two detectors were mounted on the central axis of a cylinder filled with water solution of yttrium-90 chloride. The total initial activity was 90mCi. The cylinder was inserted in a larger water phantom and scanned on a Siemens Biograph 16 Truepoint PET-CT scanner. Scans were performed daily over a period of 20 days to build a calibration curve for the measured absolute activity spanning 7 yttrium-90 half-lives. The OSLDs were mounted in the phantom for a predetermined period of time in order to record 2Gy dose. The measured dose was then compared to the dose reconstructed from the activity density at the location of each dosimeter. Results: Thorough error analysis of the dose reconstruction algorithm takes into account the uncertainties in the absolute PET activity, branching ratios, and nonlinearity of the calibration curve. The measured dose for 105-minute exposure on day 10 of the experiment was 219(11)cGy, while the reconstructed dose at the location of the detector was 215(47)cGy. Conclusion: We present the first experimental verification of the accuracy of the convolution algorithm for absolute dose reconstruction of yttrium-90 microspheres. The excellent agreement between the measured and calculated point doses will encourage the broad clinical adoption of the convolution-based dose reconstruction algorithm, making future quantitative dose/outcome studies possible.

60 APPLIED LIFE SCIENCES↗

SU-E-T-265: Development of Dose-To-Water Conversion Models for Pre-Treatment Verification with the New AS1200 Imager

Purpose: To develop and evaluate models for dose verification of flattened (FF) and flattening filter free (FFF) beams for the new Varian aS1200 backscatter-shielded electronic portal imaging device (EPID). Methods: The model converts EPID images to incident energy fluence using deconvolution of EPID scatter kernels and fluence to dose in water using convolution with dose-to-water kernels. Model parameters were optimized using non-transmission EPID images of varying jaw defined field sizes for energies of 6 and 10 MV FF and FFF beams. Energy fluence was obtained from the Acuros planning system and reference dose profiles and output factors were measured at depths of 5, 10, 15 and 20 cm in a water phantom. Images for 34 IMRT fields acquired at 6 and 10 MV FF energy were converted to dose at 10 cm depth in water and compared to treatment planning system dose plane calculations using gamma criteria. Results: Gamma evaluations for the IMRT fields had mean (1 standard deviation) pass rates of 99.4% (0.8%) and mean gamma scores of 0.32 (0.06) with 2%, 2 mm criteria and 10% of maximum dose threshold. Conclusion: The developed model has been shown to be highly accurate for pre-treatment verification with the new aS1200 imager which does not display support-arm backscatter artefact and has improved dosimetric properties. Further investigation of FFF modes is in progress. The model is currently being evaluated at sites for potential clinical release.

60 APPLIED LIFE SCIENCES↗

Code for the manuscript "Mori-Zwanzig Modal Decomposition"

We would like to create an open source repository in LANL's github on code written in Julia, in which we implement and extend the data-driven Mori-Zwanzig method for extracting large-scale spatio-temporal structures from data, which we call MZMD. This method is an extension of Dynamic Mode Decomposition (DMD) in which Mori-Zwanzig memory kernels are included into the associated companion matrix. In the code we would like to release, we apply MZMD to a flow over a cylinder with Reynolds number 100 rather than the much larger data set used in the associated manuscript. DMD is used extensively in the fluid dynamics community mainly for extracting large scale spatio-temporal structures (patters) from flow data. This is useful for understanding the key mechanisms that generate certain complex dynamical process relevant in engineering design. In MZMD, we improve upon DMD by adding the Mori-Zwanzig memory kernels, and show this improvement is especially important in strongly nonlinear regions of the flow.

Woodward, Michael↗

Exascale Multiphysics Nuclear Reactor Simulations for Advanced Designs

ENRICO is a coupled application developed under the U.S. Department of Energy's Exascale Computing Project (ECP) targeting the modeling of advanced nuclear reactors. It couples radiation transport with heat and fluid simulation, including the high-fidelity, highresolution Monte-Carlo code Shift and the Computational fluid dynamics code NekRS. NekRS is a highly-performant open-source code for simulation of incompressible and low-Mach fluid flow, heat transfer, and combustion with a particular focus on turbulent flows in complex domains. It is based on rapidly convergent high-order spectral element discretizations that feature minimal numerical dissipation and dispersion. State-of-the-art multilevel preconditioners, efficient high-order time-splitting methods, and runtime-adaptive communication strategies are built on a fast OCCA-based kernel library, libParanumal, to provide scalability and portability across the spectrum of current and future high-performance computing platforms. On Frontier, Nek5000/RS has recently achieved an unprecedented milestone in breaching over 1 billion spectral elements and 350 billion degrees of freedom. Shift has demonstrated the capability to transport upwards of 1 billion particles per second in full core nuclear reactor simulations featuring complete temperature-dependent, continuous-energy physics on Frontier. Shift achieved a weak-scaling efficiency of 97.8% on 8192 nodes of Frontier and calculated 6 reactions in 214,896 fuel pin regions below 1% statistical error yielding first-of-a-kind resolution for a Monte Carlo transport application.

Hamilton, Steven P.↗

Numerical computation of doppler-broadening in the resonance domain

We have implemented an accurate and fast calculation of the Doppler-broadened kernel PT(E {yields} E') for neutron elastic scattering based on a gas model. An exponential cutoff which accounts for the asymptotic behavior of the error function helps limit the range of integration while eliminating difference effects. This allows for calculating a kernel library for {sup 238}U over a very fine energy grid covering the resonance range in only a few hours in a laptop. We give an example showing the impact of {sup 238}U elastic up-scattering on the values of self shielded cross sections. (authors)

97 MATHEMATICS AND COMPUTING↗

Calculation and Verification of a Planar Pencil Beam Kernel Through the Hankel Transform of Measured OARs for a Radiosurgery System with Cones

A planar multienergetic pencil beam kernel with rotational symmetry is calculated for a stereotactic radiosurgery system, SRS, BrainLAB with cones, employing the deconvolution method of the off axis ratio profile, OAR, corresponding to the cone of 35 mm in diameter for a 6 MV photon beam produced by a linear accelerator Varian 2100 C/D. Before the deconvolution, the experimental OAR is corrected for beam divergence and variations of the spectral fluence {Phi}, using a boundary function BF. The function BF and the fluence {Phi} are transformed to the conjugate space with the zero order Hankel function, which is the appropriate transform due to the radial symmetry of the circular beams generated by the cones. The kernel in the conjugate space is obtained as the ratio of the transform of BF to the transform of {Phi}, therefore the kernel in the real space is calculated as the inverse transform of the kernel in the conjugate space. To validate the kernel in the real space, it is convolved with the fluence of the cones of 7.5, 12.5, 15, 17.5, 20, 22.5, 25, 30 and 35 mm in diameter. The comparison of the OARs calculated and measured shows a maximum difference of 4.5% in the zones of high gradient of dose, and a difference less than 2% in the regions of low gradient of dose. Finally, the expanded uncertainty of the kernel is estimated and reported.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

A biorthogonal decomposition for the identification and simulation of non-stationary and non-Gaussian random fields

In this paper, a new method for the identification and simulation of non-Gaussian and non-stationary stochastic fields given a database is proposed. It is based on two successive biorthogonal decompositions aiming at representing spatio–temporal stochastic fields. The proposed double expansion allows to build the model even in the case of large-size problems by separating the time, space and random parts of the field. A Gaussian kernel estimator is used to simulate the high dimensional set of random variables appearing in the decomposition. The capability of the method to reproduce the non-stationary and non-Gaussian features of random phenomena is illustrated by applications to earthquakes (seismic ground motion) and sea states (wave heights).

58 GEOSCIENCES↗

N-jettiness beam functions at N3LO

We present the first complete calculation for the quark and gluon N -jettiness ( $$ {\mathcal{T}}_N $$ T N ) beam functions at next-to-next-to-next-to-leading order (N 3 LO) in perturbative QCD. Our calculation is based on an expansion of the differential Higgs boson and Drell-Yan production cross sections about their collinear limit. This method allows us to employ cutting edge techniques for the computation of cross sections to extract the universal building blocks in question. The class of functions appearing in the matching coefficents for all channels includes iterated integrals with non-rational kernels, thus going beyond the one of harmonic polylogarithms. Our results are a key step in extending the $$ {\mathcal{T}}_N $$ T N subtraction methods to N 3 LO, and to resum $$ {\mathcal{T}}_N $$ T N distributions at N 3 LL' accuracy both for quark as well as for gluon initiated processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Overlapping clusters for distributed computation.

Scalable, distributed algorithms must address communication problems. We investigate overlapping clusters, or vertex partitions that intersect, for graph computations. This setup stores more of the graph than required but then affords the ease of implementation of vertex partitioned algorithms. Our hope is that this technique allows us to reduce communication in a computation on a distributed graph. The motivation above draws on recent work in communication avoiding algorithms. Mohiyuddin et al. (SC09) design a matrix-powers kernel that gives rise to an overlapping partition. Fritzsche et al. (CSC2009) develop an overlapping clustering for a Schwarz method. Both techniques extend an initial partitioning with overlap. Our procedure generates overlap directly. Indeed, Schwarz methods are commonly used to capitalize on overlap. Elsewhere, overlapping communities (Ahn et al, Nature 2009; Mishra et al. WAW2007) are now a popular model of structure in social networks. These have long been studied in statistics (Cole and Wishart, CompJ 1970). We present two types of results: (i) an estimated swapping probability {rho}{infinity}; and (ii) the communication volume of a parallel PageRank solution (link-following {alpha} = 0.85) using an additive Schwarz method. The volume ratio is the amount of extra storage for the overlap (2 means we store the graph twice). Below, as the ratio increases, the swapping probability and PageRank communication volume decreases.

99 GENERAL AND MISCELLANEOUS↗

An end-to-end deep learning method for solving nonlocal Allen–Cahn and Cahn–Hilliard phase-field models

Here, we propose an efficient end-to-end deep learning method for solving nonlocal Allen–Cahn (AC) and Cahn–Hilliard (CH) phase-field models. One motivation for this effort emanates from the fact that discretized partial differential equation-based AC or CH phase-field models result in diffuse interfaces between phases, with the only recourse for remediation is to severely refine the spatial grids in the vicinity of the true moving sharp interface whose width is determined by a grid-independent parameter that is substantially larger than the local grid size. In this work, we introduce non-mass conserving nonlocal AC or CH phase-field models with regular, logarithmic, or obstacle double-well potentials. Because of non-locality, some of these models feature totally sharp interfaces separating phases. The discretization of such models can lead to a transition between phases whose width is only a single grid cell wide. Another motivation is to use deep learning approaches to ameliorate the otherwise high cost of solving discretized nonlocal phase-field models. To this end, loss functions of the customized neural networks are defined using the residual of the fully discrete approximations of the AC or CH models, which results from applying a Fourier collocation method and a temporal semi-implicit approximation. To address the long-range interactions in the models, we tailor the architecture of the neural network by incorporating a nonlocal kernel as an input channel to the neural network model. We then provide the results of extensive computational experiments to illustrate the accuracy, predictive capabilities, and cost reductions of the proposed method.

42 ENGINEERING↗

Integro-differential equation for Bose-Einstein condensates

We use the assumption that the potential for the A-boson system can be written as a sum of pairwise acting forces to decompose the wave function into Faddeev components that fulfill a Faddeev type equation. Expanding these components in terms of potential harmonic (PH) polynomials and projecting on the potential basis for a specific pair of particles results in a two-variable integro-differential equations suitable for A-boson bound-state studies. The solution of the equation requires the evaluation of Jacobi polynomials P{sub K}{sup {alpha},{beta}}(x) and of the weight function W(z) which give severe numerical problems for very large A. However, using appropriate limits for A{yields}{infinity} we obtain a variant equation which depends only on the input two-body interaction, and the kernel in the integral part has a simple analytic form. This equation can be readily applied to a variety of bosonic systems such as microclusters of noble gasses. We employ it to obtain results for A(set-membership sign)(10-100) {sup 87}Rb atoms interacting via interatomic interactions and confined by an externally applied trapping potential V{sub trap}(r). Our results are in excellent agreement with those previously obtained using the potential harmonic expansion method (PHEM) and the diffusion Monte Carlo (DMC) method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Testbed of Parallel Kernels for Computer Science Research

For several decades, computer scientists have sought guidance on how to evolve architectures, languages, and programming models for optimal performance, efficiency, and productivity. Unfortunately, this guidance is most often taken from the existing software/hardware ecosystem. Architects attempt to provide micro-architectural solutions to improve performance on fixed binaries. Researchers tweak compilers to improve code generation for existing architectures and implementations, and they may invent new programming models for fixed processor and memory architectures and computational algorithms. In today's rapidly evolving world of on-chip parallelism, these isolated and iterative improvements to performance may miss superior solutions in the same way gradient descent optimization techniques may get stuck in local minima. In an initial study, we have developed an alternate approach that, rather than starting with an existing hardware/software solution laced with hidden assumptions, defines the computational problems of interest and invites architects, researchers and programmers to implement novel hardware/ software co-designed solutions. Our work builds on the previous ideas of computational dwarfs, motifs, and parallel patterns by selecting a representative set of essential problems for which we provide: An algorithmic description; scalable problem definition; illustrative reference implementations; verification schemes. For simplicity, we focus initially on the computational problems of interest to the scientific computing community but proclaim the methodology (and perhaps a subset of the problems) as applicable to other communities. We intend to broaden the coverage of this problem space through stronger community involvement. Previous work has established a broad categorization of numerical methods of interest to the scientific computing, in the spirit of the NAS Benchmarks, which pioneered the basic idea of a 'pencil and paper benchmark' in the 1990s. The initial result of the more modern study was the seven dwarfs, which was subsequently extended to 13 motifs. These motifs have already been useful in defining classes of applications for architecture-software studies. However, these broad-brush problem statements often miss the nuance seen in individual kernels. For example, the computational requirements of particle methods vary greatly between the naive (but more accurate) direct calculations and the particle-mesh and particle-tree codes. Thus we commenced our study with an enumeration of problems, but then proceeded by providing not only reference implementations for each problem, but more importantly a mathematical definition that allows one to escape iterative approaches to software/hardware optimization. To ensure long term value, we have augmented each of our reference implementations with both a scalable problem generator and a verification scheme. In a paper we have prepared that documents our efforts, we describe in detail this process of problem definition, scalable input creation, verification, and implementation of reference codes for the scientific computing domain. Table 1 enumerates and describes the level of support we've developed for each kernel. We group these important kernels using the Berkeley dwarfs/motifs taxonomy using a red box in the appropriate column. As kernels become progressively complex, they build upon other, simpler computational methods. We note this dependency via orange boxes. After enumeration of the important numerical problems, we created a domain-appropriate high-level definition of each problem. To ensure future endeavors are not tainted by existing implementations, we specified the problem definition to be independent of both computer architecture and existing programming languages, models, and data types. Then, to provide context as to how such kernels productively map to existing architectures, languages and programming models, we produced reference implementations for most of the kernel (see table). These sample codes should be viewed as 'hints,' designed to show how other designers have mapped a problem's operands and operators to existing hardware and software. Since we wanted such implementations to be illustrative, we tried to ensure they were the most straightforward implementation in the easiest to understand languages using familiar architectures. To that end, most of the linear algebra-oriented computations are written in MATLAB using array indexing to process matrices, rather than one-line library calls to compute the same kernel. This ensures that the kernel's computation is explicit and readable in the implementation and not hidden behind a library. For other problems, such as the Barnes-Hut n-Body solver, the implementations were written in pure C, without any supporting library computations. Along this line, we have also created a scalable problem generator to accompany each computation.

97 MATHEMATICS AND COMPUTING↗

Computing black hole partition functions from quasinormal modes

We propose a method of computing one-loop determinants in black hole space-times (with emphasis on asymptotically anti-de Sitter black holes) that may be used for numerics when completely-analytic results are unattainable. The method utilizes the expression for one-loop determinants in terms of quasinormal frequencies determined by Denef, Hartnoll and Sachdev in [1]. A numerical evaluation must face the fact that the sum over the quasinormal modes, indexed by momentum and overtone numbers, is divergent. A necessary ingredient is then a regularization scheme to handle the divergent contributions of individual fixed-momentum sectors to the partition function. To this end, we formulate an effective two-dimensional problem in which a natural refinement of standard heat kernel techniques can be used to account for contributions to the partition function at fixed momentum. We test our method in a concrete case by reproducing the scalar one-loop determinant in the BTZ black hole background. Furthermore, we then discuss the application of such techniques to more complicated spacetimes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A pencil beam algorithm for helium ion beam therapy

Purpose: To develop a flexible pencil beam algorithm for helium ion beam therapy. Dose distributions were calculated using the newly developed pencil beam algorithm and validated using Monte Carlo (MC) methods. Methods: The algorithm was based on the established theory of fluence weighted elemental pencil beam (PB) kernels. Using a new real-time splitting approach, a minimization routine selects the optimal shape for each sub-beam. Dose depositions along the beam path were determined using a look-up table (LUT). Data for LUT generation were derived from MC simulations in water using GATE 6.1. For materials other than water, dose depositions were calculated by the algorithm using water-equivalent depth scaling. Lateral beam spreading caused by multiple scattering has been accounted for by implementing a non-local scattering formula developed by Gottschalk. A new nuclear correction was modelled using a Voigt function and implemented by a LUT approach. Validation simulations have been performed using a phantom filled with homogeneous materials or heterogeneous slabs of up to 3 cm. The beams were incident perpendicular to the phantoms surface with initial particle energies ranging from 50 to 250 MeV/A with a total number of 10{sup 7} ions per beam. For comparison a special evaluation software was developed calculating the gamma indices for dose distributions. Results: In homogeneous phantoms, maximum range deviations between PB and MC of less than 1.1% and differences in the width of the distal energy falloff of the Bragg-Peak from 80% to 20% of less than 0.1 mm were found. Heterogeneous phantoms using layered slabs satisfied a {gamma}-index criterion of 2%/2mm of the local value except for some single voxels. For more complex phantoms using laterally arranged bone-air slabs, the {gamma}-index criterion was exceeded in some areas giving a maximum {gamma}-index of 1.75 and 4.9% of the voxels showed {gamma}-index values larger than one. The calculation precision of the presented algorithm was considered to be sufficient for clinical practice. Although only data for helium beams was presented, the performance of the pencil beam algorithm for proton beams was comparable. Conclusions: The pencil beam algorithm developed for helium ions presents a suitable tool for dose calculations. Its calculation speed was evaluated to be similar to other published pencil beam algorithms. The flexible design allows easy customization of measured depth-dose distributions and use of varying beam profiles, thus making it a promising candidate for integration into future treatment planning systems. Current work in progress deals with RBE effects of helium ions to complete the model.

60 APPLIED LIFE SCIENCES↗

Solution of Two-Body Bound State Problems with Confining Potentials

The homogeneous Lippmann-Schwinger integral equation is solved in momentum space by using confining potentials. Since the confining potentials are unbounded at large distances, they lead to a singularity at small momentum. In order to remove the singularity of the kernel of the integral equation, a regularized form of the potentials is used. As an application of the method, the mass spectra of heavy quarkonia, mesons consisting from heavy quark and antiquark ({Upsilon}(bb-bar), {psi}(cc-bar)), are calculated for linear and quadratic confining potentials. The results are in good agreement with configuration space and experimental results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗