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At least 703 records · Page 39

Proxy Applications for Converged Workloads: DMC LDRD Initiative

Modern scientific applications are complicated and require coordination of several components. Proxy application driven software-hardware co-design plays a vital role in driving innovation among the developments of applications, software infrastructure and hardware architecture. Proxy applications are self-contained and simplified codes that are intended to model the performance-critical computations within applications. Applications executing on modern High Performance Computing (HPC) systems are susceptible to network congestion, insufficient memory bandwidth within and across compute nodes, and inadvertent loss of performance due to bugs and unoptimized programming models. Modern numerical simulations and machine learning models play a critical role in studying physical phenomenon under myriad uncertainties. Such applications often exhibit irregular computation and memory accesses at specific regions of the application code, which can contribute to various performance bottlenecks at scale. To mitigate such issues and prepare the next generation hardware for a variety of computation and data movement contingencies, a well-known practice is to consider "proxy" applications as representative motifs for various classes of scientific applications. While there is disagreement in the HPC community on the mechanisms of construction of the proxy applications, there is a strong consensus on their positive impact in co-design. Proxy Applications for Converged Workloads (PACER) is about facilitating software-hardware co-design through proxy applications with the goal of improving the performance of converged science workflows on heterogeneous systems.

97 MATHEMATICS AND COMPUTING↗

High-Temperature Gas-Cooled Reactor Research Survey and Overview: Preliminary Data Platform Construction for the Nuclear Energy University Program

Since the U.S. Department of Energy Office of Nuclear Energy initiated the Nuclear Energy University Program (NEUP) in 2009, there are 29 NEUP projects focusing on high-temperature gas-cooled reactor (HTGR) research up to July 2022. The resultant research product, either experimental or computational, were published as final NEUP reports, journal articles and conference proceedings. However, these federally funded products have been scattered and sometimes cannot be easily accessed. To improve access to this valuable HTGR validation data and optimize the return on the significant investment made by the Department of Energy, the Advanced Reactor Technologies (ART) Gas-Cooled Reactor (GCR) program started a survey of completed and ongoing HTGR NEUP projects to develop a public-access database specific for HTGRs applications that can be used to retrieve computational fluid dynamics and system code validation data. This effort will help guide future NEUP-funded research, define new state of the ART Phenomena Identification and Ranking Table (PIRT), and promote the usage of this data in the codes validation matrices. This report provides an overview of the NEUP-funded HTGR-related research projects from Fiscal Year (FY) 2009–2021 and identifies validation knowledge gaps still existing in HTGR thermal-fluid research. A preliminary data platform has been developed for the 29 NEUP projects investigating HTGR thermal hydraulics, including their final reports as well as the available scientific publications. As an ultimate goal for this work, the ART-GCR program will create a central database at Idaho National Laboratory to identify, organize, and store these datasets generated by experimental investigations or computational models, experimental facility descriptions, and publicly-available academic products from the HTGR-related NEUP projects and provide future guidance for the storage and transmission of important project documentations for later NEUP projects as well.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Systems and methods for architecture-independent binary code analysis

Binaries configured for execution within respective computing environments may be disassembled into architecture-specific intermediate (AIL) representations. The AIL representations may be converted into canonical intermediate language (CIL) representations. The CIL representations may comprise normalized, architecture-independent code configured to characterize functionality of respective components of a binary (e.g., respective functions or the like). Feature vectors may be extracted from the CIL representations. The feature vectors may be used to identify components of respective binaries, assign security classifications to the binaries, and/or the like.

Haile, Jedediah T.↗

Computational Modeling and Simulation for Nonproliferation: The History (and Present) of Monte Carlo and the MCNP(R) Code at Los Alamos [Slides]

The emergence of the Monte Carlo method as a research tool springs from work done at Los Alamos in the 1940s.Monte Carlo and the MCNP Code have been and continue to be developed at Los Alamos for many decades. From basic science in support of understanding nuclear interaction physics to global security applications, application uses of the code are extensive. Recent R&D projects and code modernization efforts make the MCNP code a great tool for nuclear nonproliferation applications. In collaboration with nuclear safeguards experts, new training has just recently been developed to help new practitioners learn how to use the code for nuclear safeguards applications.

97 MATHEMATICS AND COMPUTING↗

Implementation of a practical Markov chain Monte Carlo sampling algorithm in PyBioNetFit

Abstract Summary Bayesian inference in biological modeling commonly relies on Markov chain Monte Carlo (MCMC) sampling of a multidimensional and non-Gaussian posterior distribution that is not analytically tractable. Here, we present the implementation of a practical MCMC method in the open-source software package PyBioNetFit (PyBNF), which is designed to support parameterization of mathematical models for biological systems. The new MCMC method, am, incorporates an adaptive move proposal distribution. For warm starts, sampling can be initiated at a specified location in parameter space and with a multivariate Gaussian proposal distribution defined initially by a specified covariance matrix. Multiple chains can be generated in parallel using a computer cluster. We demonstrate that am can be used to successfully solve real-world Bayesian inference problems, including forecasting of new Coronavirus Disease 2019 case detection with Bayesian quantification of forecast uncertainty. Availability and implementation PyBNF version 1.1.9, the first stable release with am, is available at PyPI and can be installed using the pip package-management system on platforms that have a working installation of Python 3. PyBNF relies on libRoadRunner and BioNetGen for simulations (e.g. numerical integration of ordinary differential equations defined in SBML or BNGL files) and Dask.Distributed for task scheduling on Linux computer clusters. The Python source code can be freely downloaded/cloned from GitHub and used and modified under terms of the BSD-3 license (https://github.com/lanl/pybnf). Online documentation covering installation/usage is available (https://pybnf.readthedocs.io/en/latest/). A tutorial video is available on YouTube (https://www.youtube.com/watch?v=2aRqpqFOiS4&t=63s). Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗

Control And Optimization Modular Modeling Application For Nuclear Deployment

The purpose of the COMMAND code is to provide a flexible, scalable tool for use in developing, integrating, and testing the technologies necessary for achieving autonomous operations of advanced nuclear reactors. The code enables users to efficiently implement custom simulations and experiments by combining key methods from different software modules. These modules are focused on: modeling and simulation tools, such as nuclear simulation tools used for high-fidelity modeling (e.g., Reactor Excursion and Leak Analysis Program [RELAP5-3D] and Monte Carlo N-Particle [MCNP]); machine learning and optimization tools (e.g., anomaly detection and data-driven modeling techniques); advanced control in its digital, high-performance, and supervisory control forms (e.g., proportional integral derivative (PID) control and model predictive control (MPC); and integration with hardware through industrial communication protocols. To ensure flexibility and scalability, COMMAND was designed to be both modular—the software “pieces” all inherit from generic building blocks and can be combined and connected to create complicated simulations—and high performing—designed for parallel processing, enabling simulations and experiments to take advantage of multi-core computers, servers, and nodes. The code is written in the Python programming language due to the language's popularity, active community, and open-source and cross-platform nature. Maintaining consistency with other simulation tools used within the nuclear energy community, users implement simulations and experiments through text input files, which define components, parameters, connections, etc., through lines of text. Given that COMMAND is written in Python, these input files are native Python scripts, and so use the standard Python structure and formatting. This also enables users to take advantage of Python's extensive package library to develop custom capabilities for their specific use cases.

Faber, Jacob [Idaho National Laboratory (INL), Ida↗

A space-time parallel algorithm with adaptive mesh refinement for computational fluid dynamics

This work describes a space-time parallel algorithm with space-time adaptive mesh refinement (AMR). AMR with subcycling is added to multigrid reduction-in-time (MGRIT) in order to provide solution efficient adaptive grids with a reduction in work performed on coarser grids. This algorithm is achieved by integrating two software libraries: XBraid (Parallel time integration with multigrid. https://computation.llnl.gov/projects/parallel-timeintegration-multigrid) and Chombo (Chombo software package for AMR applications—design document, 2014). The former is a parallel time integration library using multigrid and the latter is a massively parallel structured AMR library. Employing this adaptive space-time parallel algorithm is Chord (Comput Fluids 123:202–217, 2015), a computational fluid dynamics (CFD) application code for solving compressible fluid dynamics problems. For the same solution accuracy, speedups are demonstrated from the use of space-time parallelization over the time-sequential integration on Couette flow and Stokes’ second problem. On a transient Couette flow case, at least a 1.5× speedup is achieved, and with a time periodic problem, a speedup of up to 13.7× over the time-sequential case is obtained. In both cases, the speedup is achieved by adding processors and exploring additional parallelization in time. The numerical experiments show the algorithm is promising for CFD applications that can take advantage of the time parallelism. Future work will focus on improving the parallel performance and providing more tests with complex fluid dynamics to demonstrate the full potential of the algorithm.

97 MATHEMATICS AND COMPUTING↗

AdditiveFOAM: A Continuum Multiphysics Code for Additive Manufacturing

AdditiveFOAM is a computational framework that simulates transport phenomena in Additive Manufacturing (AM) processes. It is built on OpenFOAM (Weller et al., 1998), the leading free, open-source software package for computational fluid dynamics (CFD). OpenFOAM offers an extensible platform for solving complex multiphysics problems using state-of-the-art finite volume methods. AdditiveFOAM leverages these capabilities to develop specialized tools aimed at addressing challenges in AM processing. Metal additive manufacturing, also known as metal 3D printing, is an advanced manufacturing technique that creates physical parts from a three-dimensional (3D) digital model by melting metal powder or wire feedstock. A significant area of research in metal AM focuses on process planning to mitigate anomalous features during printing that are deleterious to part performance (e.g., porosity and cracking), as well as controlling localized microstructure and material properties. Given the high costs and substantial time requirements associated with experimental methods for qualifying new materials and processes, there is a compelling incentive for researchers to utilize advanced computational simulations. In this context, AdditiveFOAM offers a simulation framework to better understand undesirable features in printing, thereby enhancing process planning and reducing the reliance on labor-intensive experimental campaigns.

Coleman, John [Oak Ridge National Laboratory (ORNL↗

Towards Automated Reasoning Chains for Verification of LLM-Generated Scientific Code

With the rise of Large Language Model (LLM) generated code, including in domains like scientific computing, ensuring not only syntactical, but also mathematical correctness, has become a critical task. Traditional formal methods approaches often struggle with the ambiguity of floating-point code, and full symbolic execution is extremely costly and limited. We propose a chain-of-reasoning approach that iteratively lifts basic semantics from code into the SPIRAL system and then establishes numerical equivalency to the desired mathematical operation. Here, we leverage the ample mathematical knowledge already formalized in SPIRAL to enable the system to recognize not just different implementations of the same algorithm but fully separate approaches to solving the given problem. The chain establishes tight error bounds on the output of given code with respect to the true continuous solution it approximates, quantifying all sources of error. We demonstrate this approach by establishing the correctness of a pseudospectral solver for a simple 1-dimensional Poisson problem.

Oschatz, Quentin [Carnegie Mellon University,Pitts↗

Computational exploration of DIII-D QH-mode with extended MHD

This work will enable improved understanding of the scientific basis for DIII-D Quiescent H-mode (QH-mode) by leveraging recent computational developments of the NIMROD code. Experimentally, it is established that the QH-mode tokamak operation regime is free of edge-localized modes (ELMs) with good energy confinement. ELMs produce an impulsive heat-flux on the divertor that is unacceptable under burning-plasma conditions. Beyond DIII-D in future high-power-density tokamaks, accommodation of a high heat flux at the divertor represents a key challenge to overcome. Proposed solutions involve operation at high divertor density to achieve divertor detachment, operation with a liquid lithium wall and/or introduction of impurities to enhance radiative losses. Additionally, the first wall material is likely to be a high-Z material such as Tungsten in future devices as materials such as graphite tiles restrict the lifetime of the first wall due to a high erosion rate. While the atomic species composition of the plasma is known to impact the edge-pedestal structure and stability, the specifics of the underlying physics basis for this interaction is not firm. Studying this interaction is the goal of this proposal without focusing specifically on the fine details of the first wall and divertor solution. It is the goal is to lay the ground work to establish the compatibility of the divertor solutions and wall material with pedestal solutions that eliminate ELMs by leveraging present DIII-D experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A hybrid nodal-staggered pseudo-spectral electromagnetic particle-in-cell method with finite-order centering

Electromagnetic particle-in-cell (PIC) codes are widely used to perform computer simulations of a variety of physical systems, including fusion plasmas, astrophysical plasmas, plasma wakefield particle accelerators, and secondary photon sources driven by ultra-intense lasers. In a PIC code, Maxwell's equations are solved on a grid with a numerical method of choice. This article focuses on pseudo-spectral analytical time-domain (PSATD) algorithms and presents a novel hybrid PSATD PIC scheme that combines the respective advantages of standard nodal and staggered methods. The novelty of the hybrid scheme consists in using finite-order centering of grid quantities between nodal and staggered grids, in order to combine the solution of Maxwell's equations on a staggered grid with the deposition of charges and currents and the gathering of electromagnetic forces on a nodal grid. The correctness and performance of the novel hybrid scheme are assessed by means of numerical tests that employ different classes of PSATD equations in a variety of physical scenarios, ranging from the modeling of electron-positron pair creation in vacuum to the simulation of laser-driven and particle beam-driven plasma wakefield acceleration. It is shown that the novel hybrid scheme offers significant numerical and computational advantages, compared to purely nodal or staggered methods, for all the test cases presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Dielectric screening and vacancy formation for large neutral and charged Si n H m ( n > 1500 ) nanocrystals using real-space pseudopotentials

A commonly used procedure for computing the properties of defects in crystalline materials is to consider a large supercell that includes the defect of interest. This is a straightforward technique as standard energy band codes can be used for such computations. For neutral defects, the only impediment of such an approach is to avoid defect-defect interactions between adjoining cells. However, this procedure can be complex if the defect of interest is charged as the system at large contains Coulombic divergences. Moreover, some have recently argued that the conventional definition of formation energies for charged defects cannot be reconciled with statistical mechanics. Here, we focus on an alternative approach. We consider large nanocrystals wherein a charged defect can be placed. Since the system is confined, a charged defect within the nanocrystal does not result in a Coulombic divergence. The chief impediment is computational, i.e., while no defect-defect or Coulombic divergences are present, the nanocrystal must be sufficiently large to allow the system to properly replicate a bulklike configuration. With the development of new algorithms and hardware advances, computations for systems of sufficient size to address this issue are feasible. In particular, we solve the Kohn-Sham equation in real space using pseudopotential-density-functional theory for large silicon nanocrystals, which contain thousands of atoms. Further, we focus on (i) the screening of a point charge and (ii) the formation of a charged vacancy in hydrogen-terminated silicon nanocrystals. This approach allows us to examine the role of quantum confinement in addition to exploring the bulk limit. Comparisons to other methods confirm the viability of this approach.

36 MATERIALS SCIENCE↗

Cross-code comparison of the impact of the fill tube on high yield implosions on the National Ignition Facility

Fill tubes are used to inject deuterium and tritium fuel into inertial confinement fusion capsules fielded on the National Ignition Facility. These fill tubes have been shown to have a detrimental effect on capsule performance, primarily by introducing a low-density pathway into the central fuel region that enables the jetting of ablation material into the hot spot. Due to the complexity of the highly nonlinear flow associated with the fill tube and the challenge of diagnosing the evolution of the fill tube jet late in the implosion experiments, the uncertainty in how this perturbation source evolves is great. In this work, we report on the results of a detailed code comparison performed to understand uncertainties in computational modeling of the impact of fill tubes on implosion performance. The study employed two radiation-hydrodynamics codes, HYDRA and xRAGE, which employ very different meshing strategies and hydrodynamics solvers, as well as two radiation transport methodologies, discrete ordinates and multi-group diffusion. Our results demonstrate generally good agreement between codes through most of the implosion although they indicate sensitivity to opacity averaging methods. Late in the implosion, differences arise in the distribution and amount of contaminant although these differences have a remarkably small impact on the amount of yield reduction due to the fill tube. While these results demonstrate sensitivity in fill tube modeling to algorithmic choices, the observed differences between codes are small relative to known sensitivities due to expected variations in the fill tube geometry. Finally, we have developed a methodology for performing multi-group diffusion simulations that show good agreement with the more accurate discrete ordinates method

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Experimental measurements of fluid flow in an 84-pin hexagonal rod bundle with spacer grid for a gas-cooled fast modular reactor

A 50 MW e helium-cooled fast modular reactor (FMR) is under development, and as part of the Department of Energy Integrated Research Project (IRP), Texas A&M University is conducting the thermal-hydraulic characterization of its baseline core configuration. Here, we experimentally investigated the axial and cross flow fields characteristics in the hexagonal fuel rod bundle composed of 84 rods, a central rod, and spacer grids at a Reynolds number of 12,000. A fully transparent experimental facility resembling of one unit of the fuel assembly was constructed. Time-resolved particle image velocimetry (TR-PIV) measurements were performed to characterize hydraulic behavior downstream the spacer grid. Velocity measurements were conducted in the axial and radial direction of the rod bundle. From the PIV velocity vector fields, the full-field flow statistics were computed for the mean velocity, vorticity, and Reynolds stresses. An analysis of the energy decay downstream of the spacer grid was conducted with calculations of secondary-flow intensities, turbulent kinetic energy, power spectrum, and spatial-temporal velocity cross correlations. The vorticity field was obtained and pairs of counter-rotating vortexes were identified using a 3D reconstruction of several measurement planes. The data from this experimental campaign will be used to validate numerical models based on Computational Fluid Dynamics and other codes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Ab initio study of tungsten-based alloys under fusion power-plant conditions

Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. However, tungsten also presents a very low fracture toughness, primarily associated with intergranular failure and bulk plasticity, limiting its applications. In recent years, several families of tungsten-based alloys have been explored to overcome the aforementioned limitations of pure tungsten. These include tungsten-based high-entropy alloys (W-HEAs) and tungsten-based Self-passivating Metal Alloys with Reduced Thermo-oxidation or “SMART alloys” (W-SAs). Given their proximity to the plasma, it is crucial to understand how the exposure of these candidate plasma-facing materials (PFMs) to the neutron fluxes expected in fusion reactors impacts their material behavior over time. In this work, we present a computational approach that combines inventory codes and first-principles DFT electronic structure calculations to understand the behavior of transmuting tungsten-based PFMs. In particular, we calculate the changes in the chemical composition, production uncertainties, the elastic and ductility properties, and the density of states for five tungsten-based PFMs when exposed to EU-DEMO fusion first wall conditions for ten years.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Convergence study of wakefield simulations with GdfidL and ECHO3D

The interaction of charged particle beams with vacuum chamber components gives rise to electromagnetic wakefields, whose frequency-domain representation is known as beam coupling impedance. Geometric impedance arising from discontinuities and transitions in the vacuum chamber is the focus of this study. Minimizing this impedance is essential to mitigate adverse collective effects in modern storage rings operating with high-intensity particle beams. Accurate and reliable impedance simulations is a key factor of the vacuum chamber design. This paper presents the results of a convergence study of two widely used electromagnetic solvers, GdfidL and ECHO3D, applied to key vacuum-chamber components of the National Synchrotron Light Source II (NSLS-II) storage ring. Detailed comparisons are performed for several geometries, including flange absorbers, RF bellows, button-type beam position monitors, and an in-vacuum undulator (IVU). The results show notable differences in convergence and computational efficiency between the two codes. While GdfidL provides highly resolved results and serves as a common benchmark tool, ECHO3D yields consistent results with coarser meshes, significantly reducing simulation time and memory demands. Simulations with a full-geometry IVU model demonstrate that simplified taper-transition models can miss important impedance contributions. In conclusion, these findings provide practical guidelines for efficient and accurate impedance modeling to optimize design of vacuum chamber components for accelerators.

36 MATERIALS SCIENCE↗

Thermonuclear 28 P(p, γ ) 29 S reaction rate and astrophysical implication in ONe nova explosion

An accurate 28 P(p, γ) 29 S reaction rate is crucial to defining the nucleosynthesis products of explosive hydrogen burning in ONe novae. Using the recently released nuclear mass of 29 S, together with a shell model and a direct capture calculation, we reanalyzed the 28 P(p, γ) 29 S thermonuclear reaction rate and its astrophysical implication. We focus on improving the astrophysical rate for 28 P(p, γ) 29 S based on the newest nuclear mass data. Our goal is to explore the impact of the new rate and associated uncertainties on the nova nucleosynthesis. We evaluated this reaction rate via the sum of the isolated resonance contribution instead of the previously used Hauser-Feshbach statistical model. The corresponding rate uncertainty at different energies was derived using a Monte Carlo method. Nova nucleosynthesis is computed with the 1D hydrodynamic code SHIVA. The contribution from the capture on the first excited state at 105.64 keV in 28 P is taken into account for the first time. We find that the capture rate on the first excited state in 28 P is up to more than 12 times larger than the ground-state capture rate in the temperature region of 2.5 × 10 7 K to 4 × 10 8 K, resulting in the total 28 P(p, γ) 29 S reaction rate being enhanced by a factor of up to 1.4 at ~1 × 10 9 K. In addition, the rate uncertainty has been quantified for the first time. It is found that the new rate is smaller than the previous statistical model rates, but it still agrees with them within uncertainties for nova temperatures. The statistical model appears to be roughly valid for the rate estimation of this reaction in the nova nucleosynthesis scenario. Using the 1D hydrodynamic code SHIVA, we performed the nucleosynthesis calculations in a nova explosion to investigate the impact of the new rates of 28 P(p, γ) 29 S. Our calculations show that the nova abundance pattern is only marginally affected if we use our new rates with respect to the same simulations but statistical model rates. Finally, the isotopes whose abundance is most influenced by the present 28 P(p, γ) 29 S uncertainty are 28 Si, 33,34 S, 35,37 Cl, and 36 Ar, with relative abundance changes at the level of only 3% to 4%.

Astronomy & Astrophysics↗

Measurement of helicon waves with phase contrast imaging on DIII-D – A theoretical feasibility study

A DIII-D high-beta H-mode discharge, with I p = 850 kA, B t = 2.1 T n e = 4 10 19 m –3 , has been designed to validate full wave modeling of helicon waves by optimizing the expected response of the Phase Contrast Imaging diagnostic. Helicon waves have been predicted to have high current drive efficiency off-axis without facing the accessibility issues of lower-hybrid waves. To test these predictions experimentally, DIII-D has recently commissioned a high-power helicon antenna. To confidently predict the behavior of helicon waves in future devices, measurements of their fundamental properties and validation against models will be essential. Phase contrast imaging (PCI) is an absolutely calibrated internal reference interferometer able to measure density fluctuations with radial wavenumbers k R between 1.5 cm –1 and 20 cm –1 . For helicon waves 2 cm –1 < k R < 10 cm –1 is expected, allowing PCI to measure their envelope and wavenumber spectrum. This makes PCI a powerful tool for the validation of state-of-the-art models, like the AORSA full wave code. AORSA is used to compute the density perturbations measured by the PCI with 2D calculations corresponding to 11 different toroidal mode numbers combined to resolve the trajectory of the helicon wave in 3D. This is necessary because the waves travel 120 degrees toroidally from the antenna to the PCI. Here, a cold plasma finite element model (CPFEM) [4] is used to predict propagation through the scrape-off layer. The result of the CPFEM model is connected to AORSA by creating an artificial Gaussian antenna on the last closed flux surface. PCI shows best results for waves with small vertical wavenumbers k z . Modeling the helicon waves for several past DIII-D experiments shows that k z is minimized if the intersection of the helicon and the PCI laser beams occurs in the midplane. For such an optimized scenario the predicted signal level is two orders of magnitude larger than the background density fluctuations arising from broadband turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗