Results for “Computer codes” — Page 18

DOE OSTI2024

FUEL PERFORMANCE SIMULATION OF HIGH BURNUP FUELS IN PLANNED INTEGRAL DESIGN BASIS ACCIDENT EXPERIMENTS

High burnup (HBu) fuel rods from the Byron Nuclear Generating Station (BNGS) were recently received at Idaho National Laboratory (INL) to support a variety of planned Nuclear Energy fuel cycle R&D objectives ranging from fuel performance, fuel recycle, and spent fuel research topics. Among these R&D activities, these fuel rods will be the subjects of multiple in-pile experiment programs at the Transient Reactor Test (TREAT) facility as well as detailed characterization and testing in the hot cells at INL and Oak Ridge National Laboratory (ORNL). TREAT RIA experiments are planned for the Nuclear Energy Agency Framework for Irradiation Experiments (FIDES) Joint Experimental Program called High burnup Experiments in Reactivity Initiated Accident (HERA) program. TREAT and ORNL-furnace LOCA experiments are part of the Department of Energy (DOE) Advanced Fuels Campaign (AFC) program U.S. consensus LOCA test plan, and the in-pile experiments have also been proposed in a FIDES project called Loss of Coolant-High Burnup (LOC-HBu). The results of these test programs will provide crucial data about safety performance enabling extended licensable burnup limits for these fuels. The purpose of this paper is to document fuel performance computational simulations of the BNGS fuel using the Bison code. The detailed assessments include (1) the irradiation history of the fuel to provide prediction of as-run fuel conditions and (2) extending the irradiated fuel conditions into the as-designed experiment conditions for the HERA-HBu RIA experiments and for the LOC-HBu LOCA experiments. The results of these assessments will inform post-irradiation examinations (PIE) of the BNGS parent rods and detailed final design of the planned experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

FUEL PERFORMANCE SIMULATION OF HIGH BURNUP FUELS IN PLANNED INTEGRAL DESIGN BASIS ACCIDENT EXPERIMENTS

High burnup (HBu) fuel rods from the Byron Nuclear Generating Station (BNGS) were recently received at Idaho National Laboratory (INL) to support a variety of planned Nuclear Energy fuel cycle R&D objectives ranging from fuel performance, fuel recycle, and spent fuel research topics. Among these R&D activities, these fuel rods will be the subjects of multiple in-pile experiment programs at the Transient Reactor Test (TREAT) facility as well as detailed characterization and testing in the hot cells at INL and Oak Ridge National Laboratory (ORNL). TREAT RIA experiments are planned for the Nuclear Energy Agency Framework for Irradiation Experiments (FIDES) Joint Experimental Program called High burnup Experiments in Reactivity Initiated Accident (HERA) program. TREAT and ORNL-furnace LOCA experiments are part of the Department of Energy (DOE) Advanced Fuels Campaign (AFC) program U.S. consensus LOCA test plan, and the in-pile experiments have also been proposed in a FIDES project called Loss of Coolant-High Burnup (LOC-HBu). The results of these test programs will provide crucial data about safety performance enabling extended licensable burnup limits for these fuels. The purpose of this paper is to document fuel performance computational simulations of the BNGS fuel using the Bison code. The detailed assessments include (1) the irradiation history of the fuel to provide prediction of as-run fuel conditions and (2) extending the irradiated fuel conditions into the as-designed experiment conditions for the HERA-HBu RIA experiments and for the LOC-HBu LOCA experiments. The results of these assessments will inform post-irradiation examinations (PIE) of the BNGS parent rods and detailed final design of the planned experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Fuel Performance Simulation of High Burnup Fuels in Planned Integral Design Basis Accident Experiments

High burnup (HBu) fuel rods from the Byron Nuclear Generating Station (BNGS) were recently received at Idaho National Laboratory (INL) to support a variety of planned Nuclear Energy fuel cycle R&D objectives ranging from fuel performance, fuel recycle, and spent fuel research topics. Among these R&D activities, these fuel rods will be the subjects of multiple in-pile experiment programs at the Transient Reactor Test (TREAT) facility as well as detailed characterization and testing in the hot cells at INL and Oak Ridge National Laboratory (ORNL). TREAT RIA experiments are planned for the Nuclear Energy Agency Framework for Irradiation Experiments (FIDES) Joint Experimental Program called High burnup Experiments in Reactivity Initiated Accident (HERA) program. TREAT and ORNL-furnace LOCA experiments are part of the Department of Energy (DOE) Advanced Fuels Campaign (AFC) program U.S. consensus LOCA test plan, and the in-pile experiments have also been proposed in a FIDES project called Loss of Coolant-High Burnup (LOC-HBu). The results of these test programs will provide crucial data about safety performance enabling extended licensable burnup limits for these fuels. The purpose of this paper is to document fuel performance computational simulations of the BNGS fuel using the Bison code. The detailed assessments include (1) the irradiation history of the fuel to provide prediction of as-run fuel conditions and (2) extending the irradiated fuel conditions into the as-designed experiment conditions for the HERA-HBu RIA experiments and for the LOC-HBu LOCA experiments. The results of these assessments will inform post-irradiation examinations (PIE) of the BNGS parent rods and detailed final design of the planned experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Verification of the Uniformly-Ordered Binary Decision Algorithm in Correlated-Benchmark Whisper Calculations

Whisper is a nuclear criticality safety code package that aids analysts in validation exercises by computing upper subcritical limits (USL) for applications of interest. To obtain statistically meaningful, significant, and conservative USLs, the analyst must ensure that Whisper selects a sufficient number of benchmarks that are neutronically similar to the application. Many of the available benchmarks are correlated but are currently treated as independent, leading to an artificially small sample size, as their individual information contributions will be overestimated. To aid the analyst in obtaining a sufficient sample size, prior work [2] demonstrated application of the Uniformly-Ordered Binary Decision (UOBD) algorithm in adjusting benchmark weights to account for benchmark correlations. This work provides verification of the Whisper implementation and considers the impact of updated benchmark correlations compared to those available previously. We demonstrate that the UOBD algorithm performs as expected with an analytic example. With HEU-SOL-THERM-001 cases 1 through 10 as the applications, we compare the USLs computed with benchmark correlations available in the Whisper 1.1 release only to those computed with additional benchmark correlations from DICE 2023 and demonstrate substantive differences.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Partnership Center for High-Fidelity Boundary Plasma Simulation (Final Report)

Within the Partnership Center for High-Fidelity Boundary Plasma Simulation (HBPS), work at UT-Austin was aimed at improved verification, validation, and uncertainty quantification (VVUQ) for edge plasma simulations and on performing gyrokinetics simulations of pedestal instabilities and turbulence in order to expand foundational understanding of pedestal transport. Regarding VVUQ, the accomplishments can be summarized as follows. First, it was shown that the Moment Preserving Constrained Resampling technique, when applied periodically in particle-in-cell simulations in the XGC code, can dramatically improve the accuracy of the simulation at essentially equivalent computational cost. Second, a technique for estimating model correlations, which are required to solve the model selection and sample allocation problem in multifidelity UQ techniques, without sampling the highest fidelity, most computationally expensive model, was developed and demonstrated. Third, previously developed methods for estimating statistical and discretization errors were applied to numerical methods relevant to edge plasma simulations, namely in particle-in-cell-based approaches, and shown to work. Finally, benchmark studies for comparing gyrokinetic codes were developed and performed, leading to reasonable agreement between four commonly used codes. Regarding physics studies, gyrokinetic simulations to investigate microtearing modes in the DIII-D pedestal were performed using the GENE code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

High- and Mid-Fidelity Modeling Comparison for a Floating Marine Turbine System

There is a lack of suitable numerical tools, particularly open-source tools, that can be used for designing and optimizing marine turbine systems. The National Renewable Energy Laboratory has added features to their widely used mid-fidelity wind turbine modeling code, OpenFAST, to enable modeling of axial-flow marine turbines. This necessitated the addition of several physical effects relevant to marine turbines that are neglected for wind turbines. These include buoyancy, added mass and inertial loads, wave-current superposition, and changes to the coordinate systems. This updated version of OpenFAST allows for the modeling of both fixed and floating marine turbines at a speed comparable to real time. While efficient for large sets of load cases and design studies, mid-fidelity codes make simplifying assumptions that may impact their accuracy. High-fidelity computational fluid dynamics (CFD) simulations can capture more flow effects with fewer assumptions and provide detailed body pressure mapping and flow-field information. It is important to compare predictions between mid-fidelity and high-fidelity codes, both to verify the models and to understand the limitations. A floating marine turbine system was modeled both with OpenFAST and with the commercial CFD code STAR-CCM+. The CFD model used a three-dimensional unsteady Reynolds-averaged Navier-Stokes solver for a volume-of-fluid numerical wave and current tank. The blade-resolved simulations used the sliding-interface technique for the spinning rotor and an overset grid to accommodate the rigid-body motion of the floating system. The mooring system was modeled with a custom coupling of the CFD solver with the open-source code MoorDyn. This improves upon the existing quasi-static catenary solver in STAR-CCM+, which lacks seabed contact or line-to-line connections. Simulation results for a floating marine turbine are compared between OpenFAST and CFD, highlighting the capabilities of the mid-fidelity code and identifying the areas where a high-fidelity approach is needed.

CFD↗

DOE OSTI2025

Accelerating high-order continuum kinetic plasma simulations using multiple GPUs

Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in configuration space. The immense computational cost of evolving high-dimensional variables, and their large number of degrees of freedom, often limits the utility of continuum kinetic simulations and presents a challenge when it comes to accurately simulating real-world physical phenomena. To address this challenge, we present techniques that accelerate and minimize the computational work required for a scalable Vlasov-Poisson solver. We show theoretical hardware compute and communication bounds for solving a fourth-order finite-volume Vlasov-Poisson system. These bounds are then used to inform and evaluate the design of performance portable algorithms for a multiple graphics processing unit (GPU) accelerated version of the Vlasov-Poisson solver VCK-CPU [1]. We demonstrate that the multi-GPU Vlasov solver implementation, VCK-GPU, simultaneously minimizes required inter-process data transfer while also being bounded by the machine network performance limits. This results in an overall strong scaling speedup per timestep of up to 40x in three-dimensional phase space (one position, two velocity coordinates) and 54x in four dimensional phase space (two position, two velocity coordinates) and a 341x increase in simulation throughput of the GPU accelerated code over the existing CPU code. The GPU code is also able to weak scale up to 256 compute nodes and 1024 GPUs. In conclusion, we demonstrate that the improved compute performance enables exploring configurations which were previously computationally infeasible, including resolving fine-scale distribution function filamentation and multi-species dynamics with realistic electron-proton mass ratios.

Continuum kinetics↗

DOE OSTI2026

Speedup of UEDGE Parameter Scans Using Machine-Learning Optimized OpenMP Parallelization and a Continuation Solver

This article presents the OpenMP parallelization of the preconditioning Jacobian assembly and right‐hand side residual evaluation in UEDGE. A continuation algorithm, utilizing the internal NKSOL implicit Jacobian‐Free Newton‐Krylov solver to efficiently scan physical parameters, is also presented. The implemented parallelization reduces the computational time for a benchmark scan run on 32 threads by compared to the serial version when using trained random forest regression models to identify the optimal decomposition of the system of equations. Random forest regression models applied to the UEDGE time‐dependent and continuation solver algorithms did not yield meaningful improvement in computational performance. A benchmark DIII‐D gas injection rate scan in the 0.35–0.75 kA interval, performed on a test cluster using the parallelized code and continuation solver, produced 1066 steady‐state solutions with a 22 s average wall‐clock computational time per steady‐state solution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Effect of convective transport in edge and scrape-off-layer plasmas of ADITYA-U tokamak

The 2-D edge plasma fluid transport code, UEDGE has been used to simulate the edge and scrape-off layer regions of circular limiter plasmas of ADITYA-U. The computational mesh defining the limiter geometry of ADITYA-U has been introduced in the UEDGE code through an in-house developed routine. It has successfully been integrated with the UEDGE code and the measured radial profile of electron density (n e ) in the edge region is modelled using the simulations. The plasma discharge for the present study has plasma current I P ~ 130 kA, duration ~ 150 ms, chord-averaged electron density ~ 1.3 x 10 19 m -3 , and central electron temperature ~ 270 eV has been observed. The maximum toroidal magnetic field is ~ 1.2 T. It has been found that an inward convective velocity, v conv ~ 1.5 m/s is required in addition to the constant perpendicular diffusion coefficient, D ⟂ ~ 0.2 m 2 /s to adequately match the measured n e profile in typical discharges of ADITYA-U. The value of D ⟂ ~ 0.2 m 2 /s is found to lie between the estimated neoclassical diffusivity and Bohm diffusivity.

Physics - Plasma physics↗

DOE OSTI2024

Tracking the topology of neural manifolds across populations

Neural manifolds summarize the intrinsic structure of the information encoded by a population of neurons. Advances in experimental techniques have made simultaneous recordings from multiple brain regions increasingly commonplace, raising the possibility of studying how these manifolds relate across populations. However, when the manifolds are nonlinear and possibly code for multiple unknown variables, it is challenging to extract robust and falsifiable information about their relationships. We introduce a framework, called the method of analogous cycles, for matching topological features of neural manifolds using only observed dissimilarity matrices within and between neural populations. We demonstrate via analysis of simulations and in vivo experimental data that this method can be used to correctly identify multiple shared circular coordinate systems across both stimuli and inferred neural manifolds. Conversely, the method rejects matching features that are not intrinsic to one of the systems. Further, as this method is deterministic and does not rely on dimensionality reduction or optimization methods, it is amenable to direct mathematical investigation and interpretation in terms of the underlying neural activity. We thus propose the method of analogous cycles as a suitable foundation for a theory of cross-population analysis via neural manifolds.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Universal Optimization and Tighter Fidelity Bounds for Approximate Quantum Error Correction

Approximate quantum error correction (AQEC) not only dictates the performance of discrete- and continuous-variable quantum error correction codes but also serves as a unifying framework across various physical disciplines. Identifying the optimal recovery channel to maximize the entanglement fidelity via standard semidefinite programming is computationally bottlenecked by the exponentially growing number of Kraus operators with system size, rendering large-scale optimization prohibitive. While analytical near-optimal maps exist, they typically work only when the Knill-Laflamme conditions are nearly satisfied. In this Letter, we establish an efficient framework by leveraging the duality between recovery and environment decoupling. This framework yields a tighter analytical lower bound on entanglement fidelity than the conventional limit set by the transpose channel. Furthermore, by exploiting the decayed weights of noise Kraus operators, we introduce a framework based on principal component analysis to reduce the dimension. In thermal loss channels where the weights decay exponentially, our approach achieves a 33-fold computational speedup while maintaining rigorous accuracy. Our approach enables high-precision optimization for AQEC codes that were previously intractable due to the curse of dimensionality.

Wu, Jing [Fermilab] (ORCID:0000000249460732)↗

DOE OSTI2024

ExaWorks software development kit: a robust and scalable collection of interoperable workflows technologies

Scientific discovery increasingly requires executing heterogeneous scientific workflows on high-performance computing (HPC) platforms. Heterogeneous workflows contain different types of tasks (e.g., simulation, analysis, and learning) that need to be mapped, scheduled, and launched on different computing. That requires a software stack that enables users to code their workflows and automate resource management and workflow execution. Currently, there are many workflow technologies with diverse levels of robustness and capabilities, and users face difficult choices of software that can effectively and efficiently support their use cases on HPC machines, especially when considering the latest exascale platforms. We contributed to addressing this issue by developing the ExaWorks Software Development Kit (SDK). The SDK is a curated collection of workflow technologies engineered following current best practices and specifically designed to work on HPC platforms. We present our experience with (1) curating those technologies, (2) integrating them to provide users with new capabilities, (3) developing a continuous integration platform to test the SDK on DOE HPC platforms, (4) designing a dashboard to publish the results of those tests, and (5) devising an innovative documentation platform to help users to use those technologies. Our experience details the requirements and the best practices needed to curate workflow technologies, and it also serves as a blueprint for the capabilities and services that DOE will have to offer to support a variety of scientific heterogeneous workflows on the newly available exascale HPC platforms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Bringing randomized algorithms to mainstream numerical linear algebra

Numerical linear algebra (NLA) underpins huge swaths of computational science and engineering. For scientists and engineers to make the most of the DOE’s computing resources, it is essential that they have access to high-performance implementations of algorithms with best-in-class scalability and reliability. Despite this, prevailing NLA libraries have little to no support for breakthrough algorithms from the field of randomized numerical linear algebra (RandNLA) that have been developed over the past twenty years. The goal of this LDRD was to break a log-jam that had prevented broad adoption of RandNLA. Our work had two thrusts. The first was to develop RandBLAS: a trustworthy and high-performance C++ library for randomized dimension reduction (an operation widely known as sketching). The second was the development of a novel randomized algorithm for computing a challenging type of matrix decomposition known as Householder QR with column pivoting (Householder QRCP). In this one-year late-start LDRD we successfully delivered RandBLAS 1.0 and new CPU and GPU codes for Householder QRCP. RandBLAS has extensive documentation at https://randblas.readthedocs.io/en/stable/. Papers on RandBLAS and and our high-performance QRCP codes are forthcoming.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Additional Data Focused on Phase 1 Geared Toward Computational Fluid Dynamics (CFD) validation

A new validation campaign was developed within the Offshore Code Comparison Collaboration, Continued, with Correlation and unCertainty (OC6) to better understand the complex interactions between components of a floating wind system (e.g., columns, pontoons, etc.) in a more generic sense, and to validate modeling approaches for a variety of floating designs. A set of cylinders based on the Offshore Code Comparison Collaboration Continuation (OC4)-DeepCwind semidesign were tested under wave loading, both individually and in different combinations (including the attachment of heave plates of different sizes). The cylinders were held rigid, and pressure sensors were used to measure the distributed loading on the structures, while load cells measured the total integrated hydrodynamic loads.

17 WIND ENERGY↗

DOE OSTI2025

Visualization techniques for the gyrokinetic tokamak simulation code

Gyrokinetic simulations of plasma microturbulence in tokamaks are challenging to visualize because the compute grid follows the magnetic field lines that spiral around the torus. We have overcome this challenge by developing three new approaches that improve visualization of gyrokinetics. Our techniques work directly with the topology of magnetic flux surfaces where the simulation stores variables in concentric rings on poloidal planes (vertical cross sections of the torus). Our visualization preview step triangulates each consecutive pair of rings to display the data on a poloidal plane. The second visualization technique follows spiral field lines around the torus and constructs polygons to visualize a flux surface. Third, the poloidal triangles are connected between planes to form prisms that compose a 3-D model of the entire torus. The visualization workflow produces detailed geometry that matches the high resolution, irregular compute grid for every time step. The surface and solid models are displayed in scientific visualization programs to effectively explore and communicate the results, including fluctuation of electron density, ion temperature, and electrostatic potential. Highly detailed renderings verify plasma behavior along magnetic field lines over time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

A hybrid-kinetic simulation tool for non-thermal warm x-ray z-pinch sources, with gas-puff and wire array exemplars

Increasing the fluence of z-pinch x-ray radiation sources above ∼ 10 keV has been a long-standing goal for scientists at Sandia National Laboratories’ Z Machine. Optimizing sources for non-thermal “cold Kα” emission in higher atomic-number materials appears to be a promising path to increase warm x-ray yield. However, this emission is generated by supra-thermal electrons, which are not treated in the magnetohydrodynamic (MHD) codes that are typically used in z-pinch source development. MHD codes do not allow for charge separation or space-charge-generated electric fields, and constrain particle kinematics to Maxwellian distributions. The kinetic codes which do accommodate discrete, non-thermal energy distributions are computationally prohibitive when modeling plasmas near solid density and when modeling/tracking higher ionization states. Thus, modeling non-thermal z-pinch sources requires a new simulation tool. In this report, we present a new hybrid modeling capability that uses the fast features of MHD-type particles to the greatest extent possible, then transitions to the slower but more complete kinetic particle treatment to correctly capture the particle energy spectra that generate non-thermal emission. This capability is founded on the fully-relativistic particle-in-cell code Chicago, which already includes fluid particle treatments. The governing equations and hybrid methodology presented here are applied in simulations of an argon gas-puff and a molybdenum wire-array to provide preliminary code validation. The argon simulation is compared to measured implosion times and yields from Jones et al., Phys. Plasmas 22, 020706 (2015). The simulated x-ray yield is within 25% of measurements and the implosion times agree within a few percent. The molybdenum wire array simulation captures the implosion timing reported in Hansen et al., Phys. Plasmas 21, 031202 (2014), but work is needed to verify the available EOS table. These exemplar simulations represents the type of non-thermal sources that will be developed using the hybrid code capability going forward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗