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At least 451 records · Page 25

Sparse Overcomplete Denoising: Aggregation Versus Global Optimization

Denoising is often addressed via sparse coding with respect to an overcomplete dictionary. There are two main approaches when the dictionary is composed of translates of an orthonormal basis. The first, traditionally employed by techniques such as wavelet cycle spinning, separately seeks sparsity w.r.t. each translate of the orthonormal basis, solving multiple partial optimizations and obtaining a collection of sparse approximations of the noise-free image, which are aggregated together to obtain a final estimate. The second approach, recently employed by convolutional sparse representations, instead seeks sparsity over the entire dictionary via a global optimization. It is tempting to view the former approach as providing a suboptimal solution of the latter. In this letter, we analyze whether global sparsity is a desirable property, and under what conditions the global optimization provides a better solution to the denoising problem. In particular, our experimental analysis shows that the two approaches attain comparable performance in case of natural images and global optimization outperforms the simpler aggregation of partial estimates only when the image admits an extremely sparse representation. Here, we explain this phenomenon by separately studying the bias and variance of these solutions, and by noting that the variance of the global solution increases very rapidly as the original signal becomes less and less sparse.

97 MATHEMATICS AND COMPUTING↗

Dispatch Optimization Variable Engine

The Dispatch Optimization Variable Engine (DOVE) is software tool written in python, developed at Idaho National Laboratory (INL) that provides an easily accessible application-programming-interface (API) to performing resource dispatch optimization analysis for integrated energy system (IES) configurations. DOVE is an integral part of the Framework for Optimization of Resources and Economics (FORCE) software suite and is leveraged by codes such as the Holistic Energy Resource Optimization Network (HERON) and the Optimization of Real-Time Capacity Allocation (ORCA). The philosophy behind DOVE is to provide a modular software solution to IES planning and operation by utilizing state-of-the-art algorithms and machine learning. The goal is to accurately capture the dispatching behavior of a complex energy system given varying time-dependent signals for demand and commodity pricing.

McDowell, DylanJ. [Idaho National Laboratory (INL)↗

Neural architecture codesign for fast physics applications

We develop a pipeline to streamline neural architecture codesign for physics applications to reduce the need for ML expertise when designing models for novel tasks. Our method employs neural architecture search and network compression in a two-stage approach to discover hardware efficient models. This approach consists of a global search stage that explores a wide range of architectures while considering hardware constraints, followed by a local search stage that fine-tunes and compresses the most promising candidates. We exceed performance on various tasks and show further speedup through model compression techniques such as quantization-aware-training and neural network pruning. We synthesize the optimal models to high level synthesis code for FPGA deployment with the hls4ml library. Additionally, our hierarchical search space provides greater flexibility in optimization, which can easily extend to other tasks and domains. We demonstrate this with two case studies: Bragg peak finding in materials science and jet classification in high energy physics, achieving models with improved accuracy, smaller latencies, or reduced resource utilization relative to the baseline models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Ancilla-Free Quantum Error Correction Codes for Quantum Metrology

Quantum error correction has recently emerged as a tool to enhance quantum sensing under Markovian noise. It works by correcting errors in a sensor while letting a signal imprint on the logical state. This approach typically requires a specialized error-correcting code, as most existing codes correct away both the dominant errors and the signal. To date, however, few such specialized codes are known, among which most require noiseless, controllable ancillas. We show here that such ancillas are not needed when the signal Hamiltonian and the error operators commute, a common limiting type of decoherence in quantum sensors. We give a semidefinite program for finding optimal ancilla-free sensing codes in general, as well as closed-form codes for two common sensing scenarios: qubits undergoing dephasing, and a lossy bosonic mode. Lastly, we analyze the sensitivity enhancement offered by the qubit code under arbitrary spatial noise correlations, beyond the ideal limit of orthogonal signal and noise operators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

High conversion Th-U{sup 233} fuel assembly for current generation of PWRs

This paper presents a preliminary design of a high conversion Th-U{sup 233} fuel assembly applicable for current generation of Pressurized Water Reactor (PWRs). The considered fuel assembly has a typical 17 x 17 PWR lattice. However in order to increase the conversion of Th{sup 232} to U{sup 233}, the assembly was subdivided into the two regions called seed and blanket. The central seed region has a higher than blanket U{sup 233} content and acts as a neutron source for the peripheral blanket region. The latest acts as a U{sup 233} breeder. While the seed fuel pins have a standard dimensions the blanket fuel radius was increased in order to reduce the moderation and to facilitate the resonance neutron absorption in blanket Th{sup 232}. The U{sup 233} content in the seed and blanket regions was optimized to achieve maximal initial to discharged fissile inventory ratio (FIR) taking into account the target fuel cycle length of 12 months with 3-batch reloading scheme. In this study the neutronic calculations were performed on the fuel assembly level using Helios deterministic lattice transport code. The fuel cycle length and the core k{sub eff} were estimated by applying the Non Linear Reactivity Model. The applicability of the HELIOS code for the analysis of the Th-based high conversion designs was confirmed with the help of continuous-energy Monte-Carlo code SERPENT. The results of optimization studies show that for the heterogeneous seed and blanket (SB) fuel assembly the FIR of about 0.95 can be achieved. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Peridigm summary report : lessons learned in development with agile components.

This report details efforts to deploy Agile Components for rapid development of a peridynamics code, Peridigm. The goal of Agile Components is to enable the efficient development of production-quality software by providing a well-defined, unifying interface to a powerful set of component-based software. Specifically, Agile Components facilitate interoperability among packages within the Trilinos Project, including data management, time integration, uncertainty quantification, and optimization. Development of the Peridigm code served as a testbed for Agile Components and resulted in a number of recommendations for future development. Agile Components successfully enabled rapid integration of Trilinos packages into Peridigm. A cost of this approach, however, was a set of restrictions on Peridigm's architecture which impacted the ability to track history-dependent material data, dynamically modify the model discretization, and interject user-defined routines into the time integration algorithm. These restrictions resulted in modifications to the Agile Components approach, as implemented in Peridigm, and in a set of recommendations for future Agile Components development. Specific recommendations include improved handling of material states, a more flexible flow control model, and improved documentation. A demonstration mini-application, SimpleODE, was developed at the onset of this project and is offered as a potential supplement to Agile Components documentation.

99 GENERAL AND MISCELLANEOUS↗

Scout: high-performance heterogeneous computing made simple

Researchers must often write their own simulation and analysis software. During this process they simultaneously confront both computational and scientific problems. Current strategies for aiding the generation of performance-oriented programs do not abstract the software development from the science. Furthermore, the problem is becoming increasingly complex and pressing with the continued development of many-core and heterogeneous (CPU-GPU) architectures. To acbieve high performance, scientists must expertly navigate both software and hardware. Co-design between computer scientists and research scientists can alleviate but not solve this problem. The science community requires better tools for developing, optimizing, and future-proofing codes, allowing scientists to focus on their research while still achieving high computational performance. Scout is a parallel programming language and extensible compiler framework targeting heterogeneous architectures. It provides the abstraction required to buffer scientists from the constantly-shifting details of hardware while still realizing higb-performance by encapsulating software and hardware optimization within a compiler framework.

97 MATHEMATICS AND COMPUTING↗

Evaluating Portable Parallelization Strategies for Heterogeneous Architectures in High Energy Physics

High-energy physics (HEP) experiments have developed millions of lines of code over decades that are optimized to run on traditional x86 CPU systems. However, we are seeing a rapidly increasing fraction of floating point computing power in leadership-class computing facilities and traditional data centers coming from new accelerator architectures, such as GPUs. HEP experiments are now faced with the untenable prospect of rewriting millions of lines of x86 CPU code, for the increasingly dominant architectures found in these computational accelerators. This task is made more challenging by the architecture-specific languages and APIs promoted by manufacturers such as NVIDIA, Intel and AMD. Producing multiple, architecture-specific implementations is not a viable scenario, given the available person power and code maintenance issues. The Portable Parallelization Strategies team of the HEP Center for Computational Excellence is investigating the use of Kokkos, SYCL, OpenMP, std::execution::parallel and alpaka as potential portability solutions that promise to execute on multiple architectures from the same source code, using representative use cases from major HEP experiments, including the DUNE experiment of the Long Baseline Neutrino Facility, and the ATLAS and CMS experiments of the Large Hadron Collider. This cross-cutting evaluation of portability solutions using real applications will help inform and guide the HEP community when choosing their software and hardware suites for the next generation of experimental frameworks. We present the outcomes of our studies, including performance metrics, porting challenges, API evaluations, and build system integration.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Roofline Analysis in the Intel® Advisor to Deliver Optimized Performance for applications on Intel® Xeon Phi™ Processor

In this session we show, in two case studies, how the roofline feature of Intel Advisor has been utilized to optimize the performance of kernels of the XGC1 and PICSAR codes in preparation for Intel Knights Landing architecture. The impact of the implemented optimizations and the benefits of using the automatic roofline feature of Intel Advisor to study performance of large applications will be presented. This demonstrates an effective optimization strategy that has enabled these science applications to achieve up to 4.6 times speed-up and prepare for future exascale architectures. # Goal/Relevance of Session The roofline model [1,2] is a powerful tool for analyzing the performance of applications with respect to the theoretical peak achievable on a given computer architecture. It allows one to graphically represent the performance of an application in terms of operational intensity, i.e. the ratio of flops performed and bytes moved from memory in order to guide optimization efforts. Given the scale and complexity of modern science applications, it can often be a tedious task for the user to perform the analysis on the level of functions or loops to identify where performance gains can be made. With new Intel tools, it is now possible to automate this task, as well as base the estimates of peak performance on measurements rather than vendor specifications. The goal of this session is to demonstrate how the roofline feature of Intel Advisor can be used to balance memory vs. computation related optimization efforts and effectively identify performance bottlenecks. A series of typical optimization techniques: cache blocking, structure refactoring, data alignment, and vectorization illustrated by the kernel cases will be addressed. # Description of the codes ## XGC1 The XGC1 code [3] is a magnetic fusion Particle-In-Cell code that uses an unstructured mesh for its Poisson solver that allows it to accurately resolve the edge plasma of a magnetic fusion device. After recent optimizations to its collision kernel [4], most of the computing time is spent in the electron push (pushe) kernel, where these optimization efforts have been focused. The kernel code scaled well with MPI+OpenMP but had almost no automatic compiler vectorization, in part due to indirect memory addresses and in part due to low trip counts of low-level loops that would be candidates for vectorization. Particle blocking and sorting have been implemented to increase trip counts of low-level loops and improve memory locality, and OpenMP directives have been added to vectorize compute-intensive loops that were identified by Advisor. The optimizations have improved the performance of the pushe kernel 2x on Haswell processors and 1.7x on KNL. The KNL node-for-node performance has been brought to within 30% of a NERSC Cori phase I Haswell node and we expect to bridge this gap by reducing the memory footprint of compute intensive routines to improve cache reuse. ## PICSAR is a Fortran/Python high-performance Particle-In-Cell library targeting at MIC architectures first designed to be coupled with the PIC code WARP for the simulation of laser-matter interaction and particle accelerators. PICSAR also contains a FORTRAN stand-alone kernel for performance studies and benchmarks. A MPI domain decomposition is used between NUMA domains and a tile decomposition (cache-blocking) handled by OpenMP has been added for shared-memory parallelism and better cache management. The so-called current deposition and field gathering steps that compose the PIC time loop constitute major hotspots that have been rewritten to enable more efficient vectorization. Particle communications between tiles and MPI domain has been merged and parallelized. All considered, these improvements provide speedups of 3.1 for order 1 and 4.6 for order 3 interpolation shape factors on KNL configured in SNC4 quadrant flat mode. Performance is similar between a node of cori phase 1 and KNL at order 1 and better on KNL by a factor 1.6 at order 3 with the considered test case (homogeneous thermal plasma).

97 MATHEMATICS AND COMPUTING↗

Constrained Bayesian optimization of criticality experiments

The design of criticality experiments is typically an iterative process that employs a Monte Carlo transport code. The goal is to find a design that optimizes some variable, like the sensitivity of a response to a cross section, while simultaneously ensuring criticality. The high fidelity of the Monte Carlo code is a great asset, but it makes exploring the design space computationally expensive. Herein, we present how a constrained Bayesian optimization algorithm can be used to efficiently design a criticality experiment. It uses Gaussian processes as a surrogate model to probe the design space and to reduce the number of code executions that are needed to find the optimum. Furthermore, we demonstrate constrained Bayesian optimization with a Pu-239/polyethylene solution system and a TEX experiment that is designed for criticality safety validation of a nuclear waste model at the Hanford Site. For both systems, a global optimum was found within 75 Monte Carlo simulations.

42 ENGINEERING↗

Generalized ensemble method applied to study systems with strong first order transitions

At strong first-order phase transitions, the entropy versus energy or, at constant pressure, enthalpy, exhibits convex behavior, and the statistical temperature curve correspondingly exhibits an S-loop or back-bending. In the canonical and isothermal-isobaric ensembles, with temperature as the control variable, the probability density functions become bimodal with peaks localized outside of the S-loop region. Inside, states are unstable, and as a result simulation of equilibrium phase coexistence becomes impossible. To overcome this problem, a method was proposed by Kim, Keyes and Straub, where optimally designed generalized ensemble sampling was combined with replica exchange, and denoted generalized replica exchange method (gREM). This new technique uses parametrized effective sampling weights that lead to a unimodal energy distribution, transforming unstable states into stable ones. In the present study, the gREM, originally developed as a Monte Carlo algorithm, was implemented to work with molecular dynamics in an isobaric ensemble and coded into LAMMPS, a highly optimized open source molecular simulation package. Lastly, the method is illustrated in a study of the very strong solid/liquid transition in water.

36 MATERIALS SCIENCE↗

miniGMG

miniGMG is a compact geometric multigrid (MG benchmark designed to proxy the performance characteristics of the solves found in adaptive mesh refinement multigrid (AMR MG) applications. It solves the equation a*alpha*u - b div beta grad u = f on a large cubical domain using cell-centered values and periodic boundaries. a and b are scalar constants, alpha and beta are space varying constants, f is the right hand side, and u is the solution. The cubical domain is divided into cubical subdomains which are distributed across the supercomputer. The righthand side f is generated from a continuous function for u. Thus, one can solve this linear system of equations and verify the error properties of the discrete solution u by comparing to a sampling of the continuous u. miniGMG implements both v- and f- cycles, as well as two constant coeffficient discretications of the equation above (one 27pt 2nd order, and one 13pt 4th order). In both cases, the (embedded) v-cycles are truncated when a subdomain reaces 4^3, 2^3, or 1^3 cells (a u-cycle). The multigrd solver then swtiches to one of seven coarse grid (bottom) solves. relaxation, BiCGStab, CABiCGStab, TelescopingCABiCGStab, CG, or CACG. The code exploits two forms of communication-avoiding. The first is exemplified by the referenced SC'12 paper in which DRAM data movment is avoided when smoothing. The second, described in the IPDPS'14 paper avoids collectives in a bottom solve (the CA bottom solves). There are a number of implementations of the operators for both CPUs and NVIDIA GPUs. The CPUs have been optimized to exploit a wavefront approach to communication-avoiding. The GPU versions include a number of optimized and tunable implementations. The code has been demonstrated to scale to 46K nodes on the BGQ Mira (750K cores), 9K nodes on Edison (111K cores), and 14K GPUs on Titan (37M cuda cores). It thus acts as a scalable testbed for a wide range of computer science and applied math research. Nominally, one invokes the benchmark as ./run b x y z alpha beta gamma Each subdomain is (2^b)^3 cells Each MPI process receives a x-by-y-by-z collection of subdomains. There are alpha*beta*gamma total MPI processes For correctness (a cubical domain), *alpha==y*beta==z*gamma.

Williams, Sameul↗

Parallel Variable Population Multi-Objective Optimizer (pvpmoo) v1.0

This is a parallel variable population multi-objective optimizer with an adaptive unified differential evolution algorithm or a genetic algorithm. It can also be used for single objective optimization. Some features of this code include: 1) The population size varies from generation to generation to save the total # of objective function evaluations. 2) The population is uniformly distributed to a number of parallel processors for simultaneous objective function evaluation. 3) The objective function evaluation can be attained from an external simulation program with control variables in its input file and objectives calculated from its output files. 4) The optimizer includes an adaptive unified differential evolution algorithm and a real value genetic algorithm. The parameters in the unified differential evolution algorithm can be chosen to attain any mutation schemes in the published literature.

Qiang, Ji↗

Decayheatml

This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

A Spherical Active Coded Aperture for 4π Gamma-ray Imaging

Gamma-ray imaging facilitates the efficient detection, characterization, and localization of compact radioactive sources in cluttered environments. Fieldable detector systems employing active planar coded apertures have demonstrated broad energy sensitivity via both coded aperture and Compton imaging modalities. But, planar configurations suffer from a limited field-of-view, especially in the coded aperture mode. In order to improve upon this limitation, we introduce a novel design by rearranging the detectors into an active coded spherical configuration, resulting in a 4pi isotropic field-of-view for both coded aperture and Compton imaging. This work focuses on the low- energy coded aperture modality and the optimization techniques used to determine the optimal number and configuration of 1 cm 3 CdZnTe coplanar grid detectors on a 14 cm diameter sphere with 192 available detector locations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Optimal charging profiles for mechanically constrained lithium-ion batteries

The cost and safety related issues of lithium-ion batteries require intelligent charging profiles that can efficiently utilize the battery. This paper illustrates the application of dynamic optimization in obtaining the optimal current profile for charging a lithium-ion battery using a single-particle model while incorporating intercalation-induced stress generation. In this paper, we focus on the problem of maximizing the charge stored in a given time while restricting the development of stresses inside the particle. Conventional charging profiles for lithium-ion batteries (e.g., constant current followed by constant voltage) were not derived by considering capacity fade mechanisms. These charging profiles are not only inefficient in terms of lifetime usage of the batteries but are also slower since they do not exploit the changing dynamics of the system. Dynamic optimization based approaches have been used to derive optimal charging and discharging profiles with different objective functions. The progress made in understanding the capacity fade mechanisms has paved the way for inclusion of that knowledge in deriving optimal controls. While past efforts included thermal constraints, this paper for the first time presents strategies for optimally charging batteries by guaranteeing minimal mechanical damage to the electrode particles during intercalation. In addition, an executable form of the code has been developed and provided. This code can be used to identify optimal charging profiles for any material and design parameters.

Suthar, B↗