Durango: Scalable Synthetic Workloard Generation for Extreme-Scale Application Performance Modeling & Simulation
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Carothers, Christopher D.↗
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Nuclear Computational Low Energy Initiative (NUCLEI)
This is the final report for University of Washington for the NUCLEI SciDAC-3. The NUCLEI -project, as defined by the scope of work, will develop, implement and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics to be studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques to be used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program will emphasize areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrino-less double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
An Assessment of MELCOR 2.1: Containment Thermal-Hydraulic Tests in the Heissdampfreaktor (HDR) Facility
MELCOR is being developed at Sandia National Laboratories for the U.S. Nuclear Regulatory Commission. MELCOR is a fully integrated code (encompassing the reactor coolant system and the containment building) that models the progression of postulated accidents in light water reactor power plants. It provides a capability for independently auditing analyses submitted by reactor manufacturers and utilities. In order to assess the adequacy of containment thermal - hydraulic modeling incorporated in the MELCOR code, a key containment test facility was analyzed. This report documents MELCOR code calculations for simulating steam - water blowdown tests performed in the Heissdampfreaktor ( HDR) de-commissioned containment facility located near Frankfurt , Germany . These tests are a series of blowdown experiments in a large scaled test facility ; including some tests with the addition of hydrogen release which are intended to simulate a variety of postulated break s inside large containment buildings. The key objectives of this MELCOR assessment are to study: (1) the expansion and transport of high energy steam - water releases, (2) heat and mass transfer to structural passive heat sinks, and (3) containment gas mixing and stratification. Moreover, MELCOR results are compared to the CONTAIN code for the same tests.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Contributions to the NUCLEI Project for Years 1-5(6)
The NUCLEI project, as defined by the scope of work, will develop, implement and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics to be studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques to be used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program will emphasize areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Investigation of Frozen Chemistry for Molten Salt Reactors (MSRs)
Understanding accident progression and the potential/conditions for fission product release from fuel is necessary to evaluate safety for any nuclear reactor system. Molten Salt Reactors (MSRs) under development need such analysis to support safety evaluations. Fission product chemistry specific to MSR concepts is a critical area that introduces distinct considerations relative to the current state-of-knowledge in reactor safety, primarily developed for water-moderated nuclear reactor systems. In Light Water Reactor (LWR) systems, it is necessary to capture the chemical interaction of fission products with the reactor evironment, containment and confinement systems. The overall effects at this point are relatively well understood for the purposes of performing safety evaluations. A key insight from LWR studies is that fission product chemical behavior can be reasonably captured by modeling approaches where the chemistry is "frozen". These modeling approaches assume that radionuclide reaction and speciation can be represented by chemical classes, each with characteristic transport behavior that is invariant under a broad range of thermochemical conditions. However, radionuclides can exhibit a range of behavior in the liquid salt-melt phase of the coolant used in MSRs. Radionuclides, salt, and the metal containment surfaces (i.e. pipes) can co-exist in dynamic equilibrium that could evolve with small system mass changes. A detailed investigation to the degree the equilibrium state can dynamically evolve with changes in the conditions of the molten salt mixture has not been previously conducted. It is currently not well understood where frozen chemistry assumptions are valid. Expanding the state-of-knowledge in this regard is relevant to better assessing the range of chemical effects that should be incorporated as part of MSR safety assessments. This investigation used the Oak Ridge Isotope GENeration (ORIGEN) module of the Standardized Computer-Analysis for Licensing Evaluation (SCALE) code to generate simulated radionuclide inventories for the MSR Experiment (MSRE) and then modeled reactor chemical speciation using the Molten Salt Thermodynamic Database – Thermochemical (MSTDB-TC) coupled with Thermochimica. The effect of composition variation during decay of fission product inventory in a molten salt over a period of 500 days prolonged post- at multiple temperatures was studied. Mass fractions for fluorine and berilium were varied in order to probe the effects of free fluorine control. Finally, speciation of fluoride reactors were showed by comparing MSRE readionuclide inventories with a FLiBe based molten salt breeder reactor (MSBR). The results showed that fission product mass change has little effect on phase mass changes and vapor pressures for fluoride species, but differ with varying carrier and fuel salt compositions. However, iodine species were found to have a vapor pressure not only dependent on temperature, but also the free fluorine potential, releasing iodine when the free fluorine potential is equal to the iodine inventory. This observation, however, arose under free fluorine potentials that are very unlikely to be realized in typical molten salt mixtures. Despite this observation, temperature was found to be the dominant parameter that drove phase change and fission product species vapor pressure. The results indicate that the current frozen chemistry approach is adequate for MSR analysis.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Entity—Hardware-agnostic Particle-in-cell Code for Plasma Astrophysics. I. Curvilinear Special Relativistic Module
Entity is a new-generation, fully open-source particle-in-cell (PIC) code developed to overcome key limitations in astrophysical plasma modeling, particularly the extreme separation of scales and the performance challenges associated with evolving, GPU-centric computing infrastructures. It achieves hardware-agnostic performance portability across various GPU and CPU architectures using the Kokkos library. Crucially, Entity maintains a high standard for usability, clarity, and customizability, offering a robust and easy-to-use framework for developing new algorithms and grid geometries, which allows extensive control without requiring edits to the core source code. This paper details the core general-coordinate special relativistic module. Entity is the first PIC code designed to solve the Vlasov–Maxwell system in general coordinates, enabling a coordinate-agnostic framework that provides the foundational structure for straightforward extension to arbitrary coordinate geometries. The core methodology achieves numerical stability by solving particle equations of motion in the global orthonormal Cartesian basis, despite using generalized coordinates like Cartesian, axisymmetric spherical, and quasi-spherical grids. Charge conservation is ensured via a specialized current deposition technique using conformal currents. The code exhibits robust scalability and performance portability on major GPU platforms (AMD MI250X, NVIDIA A100, and Intel Max Series), with the 3D particle pusher and the current deposition operating efficiently at about 2 ns per particle per time step. Functionality is validated through a comprehensive suite of standard Cartesian plasma tests and the accurate modeling of relativistic magnetospheres in curvilinear axisymmetric geometries.
Hakobyan, Hayk [Flatiron Institute, New York, NY (↗
A General-Purpose Optimization Engine for Multi-Disciplinary Design Applications
A general purpose optimization tool for multidisciplinary applications, which in the literature is known as COMETBOARDS, is being developed at NASA Lewis Research Center. The modular organization of COMETBOARDS includes several analyzers and state-of-the-art optimization algorithms along with their cascading strategy. The code structure allows quick integration of new analyzers and optimizers. The COMETBOARDS code reads input information from a number of data files, formulates a design as a set of multidisciplinary nonlinear programming problems, and then solves the resulting problems. COMETBOARDS can be used to solve a large problem which can be defined through multiple disciplines, each of which can be further broken down into several subproblems. Alternatively, a small portion of a large problem can be optimized in an effort to improve an existing system. Some of the other unique features of COMETBOARDS include design variable formulation, constraint formulation, subproblem coupling strategy, global scaling technique, analysis approximation, use of either sequential or parallel computational modes, and so forth. The special features and unique strengths of COMETBOARDS assist convergence and reduce the amount of CPU time used to solve the difficult optimization problems of aerospace industries. COMETBOARDS has been successfully used to solve a number of problems, including structural design of space station components, design of nozzle components of an air-breathing engine, configuration design of subsonic and supersonic aircraft, mixed flow turbofan engines, wave rotor topped engines, and so forth. This paper introduces the COMETBOARDS design tool and its versatility, which is illustrated by citing examples from structures, aircraft design, and air-breathing propulsion engine design.
Patnaik, Surya N.↗
Fundamental Test of a Hovering Rotor: Comprehensive Measurements for CFD Validation
A model-scale hover test of a 4-bladed, 11.08-ft diameter rotor was recently completed inside the National Full-Scale Aerodynamics Complex 80- by 120-Foot Wind Tunnel test section. The primary objective of the test was to acquire key experimental data for a hovering rotor of sufficient quality and quantity to allow validation of state-of-the-art analysis codes. A comprehensive measurement set has been acquired, including rotor performance, blade airloads, flow transition locations, blade deflections, and wake geometry for a range of tip Mach numbers and collective settings. The present paper provides an overview of the test, including detailed descriptions of the hardware, instrumentation, and measurement systems. In addition, the specific test objectives, approach, and sample results are presented. The full test database, as well as detailed rotor geometry information, will ultimately be shared openly on a NASA-sponsored website to serve as a benchmark validation dataset.
Hover↗
PowderSim: Lagrangian Discrete and Mesh-Free Continuum Simulation Code for Cohesive Soils
PowderSim is a calculation tool that combines a discrete-element method (DEM) module, including calibrated interparticle-interaction relationships, with a mesh-free, continuum, SPH (smoothed-particle hydrodynamics) based module that utilizes enhanced, calibrated, constitutive models capable of mimicking both large deformations and the flow behavior of regolith simulants and lunar regolith under conditions anticipated during in situ resource utilization (ISRU) operations. The major innovation introduced in PowderSim is to use a mesh-free method (SPH-based) with a calibrated and slightly modified critical-state soil mechanics constitutive model to extend the ability of the simulation tool to also address full-scale engineering systems in the continuum sense. The PowderSim software maintains the ability to address particle-scale problems, like size segregation, in selected regions with a traditional DEM module, which has improved contact physics and electrostatic interaction models.
Johnson, Scott↗
Collisional simulations of the modulator section in coherent electron cooling
The first section of any coherent electron cooling (CeC) system is the modulator, where the density of the electron beam is modulated by the copropagating ion beam. This density modulation is a result of Coulomb collisions between the individual particles of the two beams. The pairwise, stochastic part of the interactions impacts the overall performance of the CeC process. We present the first simulations of the density modulations of the electron beams from a collisional picture of the dynamics, considering the proof-of-principle CeC experiments at Brookhaven National Laboratory. These simulations were performed using PHAD, which is the first efficient, large-scale collisional numerical method in beam physics that we have previously developed and benchmarked. Realistic beam distributions and external fields have been optimized to provide strong modulation signals necessary for variations of coherent electron cooling systems. Cooling performance limits and potential collisionless simulation pitfalls are pointed out. Published by the American Physical Society 2024
43 PARTICLE ACCELERATORS↗
BioRT-Flux-PIHM v1.0: a biogeochemical reactive transport model at the watershed scale
Watersheds are the fundamental Earth surface functioning units that connect the land to aquatic systems. Many watershed-scale models represent hydrological processes but not biogeochemical reactive transport processes. This has limited our capability to understand and predict solute export, water chemistry and quality, and Earth system response to changing climate and anthropogenic conditions. Here we present a recently developed BioRT-Flux-PIHM (BioRT hereafter) v1.0, a watershed-scale biogeochemical reactive transport model. The model augments the previously developed RT-Flux-PIHM that integrates land-surface interactions, surface hydrology, and abiotic geochemical reactions. It enables the simulation of (1) shallow and deep-water partitioning to represent surface runoff, shallow soil water, and deeper groundwater and of (2) biotic processes including plant uptake, soil respiration, and nutrient transformation. The reactive transport part of the code has been verified against the widely used reactive transport code CrunchTope. BioRT-Flux-PIHM v1.0 has recently been applied in multiple watersheds under diverse climate, vegetation, and geological conditions. This paper briefly introduces the governing equations and model structure with a focus on new aspects of the model. It also showcases one hydrology example that simulates shallow and deep-water interactions and two biogeochemical examples relevant to nitrate and dissolved organic carbon (DOC). These examples are illustrated in two simulation modes of complexity. One is the spatially lumped mode (i.e., two land cells connected by one river segment) that focuses on processes and average behavior of a watershed. Another is the spatially distributed mode (i.e., hundreds of cells) that includes details of topography, land cover, and soil properties. Whereas the spatially lumped mode represents averaged properties and processes and temporal variations, the spatially distributed mode can be used to understand the impacts of spatial structure and identify hot spots of biogeochemical reactions. The model can be used to mechanistically understand coupled hydrological and biogeochemical processes under gradients of climate, vegetation, geology, and land use conditions.
54 ENVIRONMENTAL SCIENCES↗
Variation of the auroral Birkeland and current pattern associated with the north-south component of the IMF
In this study, the data set acquired from the vector magnetometer on board MAGSAT during the period October 1979 to June 1980 is examined. Auroral zone crossings were sorted by hourly averaged values of the Interplanetary Magnetic Field. The result is a catalog of sorted data files, from which color-coded magnetic local time invariant latitude plots have been generated that image the auroral Birkeland current pattern, over each prescribed parameter range. These images are used to statistically examine the dynamics of the current pattern. Results indicate that during the periods of B(z) less than 0, the region 1 and 2 current system expands toward lower latitudes accompanied by an expansion of the auroral zones. When B(z) is greater than 0, the region 1 and 2 currents continue to flow with greatly reduced amplitude in the presence of extensive small scale structure.
Bythrow, P. F.↗
Heat transfer in a real engine environment
The hot section facility at the Lewis Research Center was used to demonstrate the capability of instruments to make required measurements of boundary conditions of the flow field and heat transfer processes in the hostile environment of the turbine. The results of thermal scaling tests show that low temperature and pressure rig tests give optimistic estimates of the thermal performance of a cooling design for high pressure and temperature application. The results of measuring heat transfer coefficients on turbine vane airfoils through dynamic data analysis show good comparison with measurements from steady state heat flux gauges. In addition, the data trends are predicted by the STAN5 boundary layer code. However, the magnitude of the experimental data was not predicted by the analysis, particularly in laminar and transitional regions near the leading edge. The infrared photography system was shown capable of providing detailed surface thermal gradients and secondary flow features on a turbine vane and endwell.
Gladden, Herbert J.↗
Recent Improvements in Aerodynamic Design Optimization on Unstructured Meshes
Recent improvements in an unstructured-grid method for large-scale aerodynamic design are presented. Previous work had shown such computations to be prohibitively long in a sequential processing environment. Also, robust adjoint solutions and mesh movement procedures were difficult to realize, particularly for viscous flows. To overcome these limiting factors, a set of design codes based on a discrete adjoint method is extended to a multiprocessor environment using a shared memory approach. A nearly linear speedup is demonstrated, and the consistency of the linearizations is shown to remain valid. The full linearization of the residual is used to precondition the adjoint system, and a significantly improved convergence rate is obtained. A new mesh movement algorithm is implemented and several advantages over an existing technique are presented. Several design cases are shown for turbulent flows in two and three dimensions.
Nielsen, Eric J.↗
A hydrogeophysical framework to assess infiltration during a simulated ecosystem-scale flooding experiment
This study presents a framework to quantify changes in soil saturation in response to flooding caused by extreme hydrologic perturbation on coastal ecosystems at the interfaces and transition between terrestrial and aquatic systems. Subsurface heterogeneity limits the use of in situ measurements to quantify subsurface flow during flooding due to the spatial discontinuity in the measured data. While geophysical methods, including time-lapse electrical resistivity imaging (ERI), are increasingly used to monitor soil hydrological processes, their abilities to parameterize flow models have been underutilized. This study combines background ERI, ground penetrating radar (GPR), time-lapse ERI, soil characterization, and a numerical flow model developed using an Advanced Terrestrial Simulator (ATS) code to quantify the infiltration pathway and describe the hydrological dynamics during a simulated flooding experiment. We assessed the use of two conceptual models developed using [1] ERI and GPR data that described the stratigraphic distribution, and time-lapse ERI that mapped permeability contrast, and [2] information from a national soil database for capturing changes in saturation. Combining the ERI and GPR results with soil core data revealed the stratigraphic heterogeneity at the site with a silty clay layer from 1 to 2 m between an overlying loamy topsoil and an underlying saturated silty sand. This silty clay layer could restrict deep infiltration. The time-lapse ERI showed up to a 35% decrease in resistivity, which correlated with soil moisture data (R 2 value > 0.53) and revealed preferential infiltration zones used to inform the flow model. Numerical simulation results from both the geophysics- and soil database-informed models quantified changes in soil saturation with calculated soil moistures that agreed with field data. The geophysics-informed model captured more of the system’s variability, reflective of shallow subsurface heterogeneities. The framework presented will serve as a precursor for a robust ecohydrological model that can describe the impacts of extreme events induced by climate change on coastal ecosystems.
54 ENVIRONMENTAL SCIENCES↗
Experimental characterization and potential energy savings of insulated cladding for U.S. residential buildings
This study evaluates a novel insulated cladding composed of foamed cement and vinyl siding that is designed as a retrofit product to enhance thermal performance in U.S. residential buildings. Experimental measurements showed that foamed cement exhibits a thermal conductivity of 0.0334–0.0365 W/m-K (R-value of 4.0–4.3 °F⋅ft 2 ⋅h/BTU), which is significantly higher than that of conventional fiber cement boards. Although mechanical testing confirmed the material’s brittleness and low strength, it also indicated its suitability for nonstructural insulation applications. Water vapor permeability testing demonstrated effective moisture resistance with the polymer coating. To evaluate the insulated cladding’s energy performance, we used the U.S. Department of Energy’s prototype single-family building model and simulated across 50 locations spanning 16 International Energy Conservation Code climate zones. The R-7 (R-value of 7 °F⋅ft 2 ⋅h/BTU per inch) retrofit cladding resulted in heating energy savings up to 275 therms (Fairbanks, AK) and cooling energy savings up to 1,547 kWh (Phoenix, AZ). The energy cost savings varied by region, but the highest annual cost savings ($\$$434/year) were observed in Santa Maria, CA, and the highest annual cost savings percentage (37 %) were noted in Monterey, CA. On a national scale, the insulated retrofit provided an average annual energy cost reduction of 16 %, highlighting the cladding system’s broad applicability and financial viability.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
An Evaluation of An Asynchronous Task Based Dataflow Approach For Uintah
The challenge of running complex physics code on the largest computers available has led to dataflow paradigms being explored. While such approaches are often applied at smaller scales, the challenge of extreme-scale data flow computing remains. The Uintah dataflow framework has consistently used dataflow computing at the largest scales on complex physics applications. At present Uintah contains two main dataflow models. Both are based upon asynchronous communication. One uses a static graph-based approach with asynchronous communication and the other uses a more dynamic approach that was introduced almost a decade ago. Subsequent changes within the Uintah runtime system combined with many more large scale experiments, has necessitated a reevaluation of these two approaches, comparing them in the context of large scale problems. While the static approach has worked well for some large-scale simulations, the dynamic approach is seen to offer performance improvements over the static case for a challenging fluid-structure interaction problem at large scale that involves fluid flow and a moving solid represented using particle method on an adaptive mesh.
Humphrey, Alan↗
ATDM ASD report for ECP October 2018
In October the team merged in updated ATDM/Trilinos configuration to include SPARC requirements. Assisted and worked on issues identified by the EMPIRE switchover to the ATDM/Trilinos configuration. Progress was made on automating dashboard triaging. Discovered and began addressing issues with mixed language calling with gcc-7.2 on Power8. Worked on new Python tool to filter CDASH reports to only show new issues. Completed ECP ST review. In October the team put an algorithm in place to prevent inverted elements in SPARC during refinement and worked on tests to morph mesher and should be ready for SGM integration soon. The team worked on solver rebalance and corrected issues. Complete SIMD work. Worked out next steps for solver improvements for EMPIRE. Adjusted some solver settings and to improve performance; strong scaling curves are flat instead of ascending etc. Worked on optimizing kernels for SPARC. Completed ECP ST reviews. The team worked on cleaning up branch for merge into SPARC master dev branch. Progress was made building scripts for catalyst builds on all HPC platforms of interest. Worked on adding TuckerMPl reader as plugin for catalyst. Completed ECP project review. Work has continued on NimbleSM, which now runs in a container and can be used modularly with an MPI code. The team also made progress on a qthreads version of NibleSM. Worked on build system issues within NimbleSM and Sierra for GPUs. Progressed on getting kookfied material models in NimbleSM. The team incorporated panel feedback form ECP project reviews into FY19 plans.
97 MATHEMATICS AND COMPUTING↗