Search NASA⌕ Search

SEARCH · Search NASA

Results for “code modernization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

BISON Robustness and Performance Improvements

BISON is a modern finite-element based nuclear fuel performance code that has been under development at the Idaho National Laboratory (USA) since 2009 [1]. The code is applicable to both steady and transient fuel behavior and can be used to analyze 1D (spherically symmetric), 2D (axisymmetric and generalized plane strain) or 3D geometries. BISON is the fuel performance code used within CASL for LWR fuel under both normal operating and accident conditions. BISON is built using the INL Multiphysics ObjectOriented Simulation Environment, or MOOSE [2, 3]. MOOSE is a massively parallel, finite element-based framework to solve systems of coupled non-linear partial differential equations using the Jacobian-Free Newton Krylov (JFNK) method [4]. This enables investigation of computationally large problems, for example a full stack of discrete pellets in a LWR fuel rod, or every rod in a full reactor core. MOOSE supports the use of complex two and three-dimensional meshes and uses implicit time integration, important for the widely varied time scale in nuclear fuel simulation. An object-oriented architecture is employed which greatly minimizes the programming effort required to add new material and behavioral models. The flexibility of the implicit and fully coupled multiphysics approach comes with a need for constructing suitable approximations for the Jacobian matrix of the coupled system used for either preconditioning a Krylov solve or in a direct Newton solve. Preconditioning options for Bison problems need to be revisited with new preconditioning methods becoming available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Sensitivity and uncertainty analysis for a combined depletion and criticality calculation chain of a BWR FA

This paper examines the prerequisites and boundary conditions for extending burnup credit from pressurized water reactors to boiling water reactors with validated depletion codes by performing uncertainty and sensitivity analyses on a modern boiling water reactor fuel assembly design. We developed a computational chain consisting of an axial boiling water reactor axial irradiation model, followed by a series of depletion calculations and a three-dimensional criticality calculation. The irradiation model puts into relation the profiles of power, burnup and moderator density of the fuel assembly at 24 axial locations. In a simplified fashion it also includes the insertion of control blades. The depletion calculations of the fuel assembly were performed in axial slices with the 2D-depletion code HELIOS 1.12. The criticality calculations were done in 3D-geometry with KENO-Va from the SCALE 6.2.1 package, in which several fuel assemblies are placed into a generic transport cask. For the uncertainty and sensitivity analyses a Monte Carlo sampling based approach is used applying the GRS tool SUnCISTT. We performed several generic investigations testing the capabilities and the limitations of the whole computational chain. The impact of variations of the irradiation model on the resulting reactivity of the fuel assemblies inside a transport cask or storage pool was investigated using an uncertainty and sensitivity analysis on the whole computational chain. Geometrical uncertainties were also included in the evaluation and a parameter study on the use of control blades during irradiation was performed. The goal was to develop the procedures and tools to be able to obtain quantitative uncertainty data which can be used in the future to derive conservative irradiation profiles without unnecessary excess reactivity margins. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Second order gyrokinetic theory for particle-in-cell codes

The main idea of the gyrokinetic dynamical reduction consists in a systematical removal of the fast scale motion (the gyromotion) from the dynamics of the plasma, resulting in a considerable simplification and a significant gain of computational time. The gyrokinetic Maxwell–Vlasov equations are nowadays implemented in for modeling (both laboratory and astrophysical) strongly magnetized plasmas. Different versions of the reduced set of equations exist, depending on the construction of the gyrokinetic reduction procedure and the approximations performed in the derivation. The purpose of this article is to explicitly show the connection between the general second order gyrokinetic Maxwell–Vlasov system issued from the modern gyrokinetic theory and the model currently implemented in the global electromagnetic Particle-in-Cell code ORB5. Necessary information about the modern gyrokinetic formalism is given together with the consistent derivation of the gyrokinetic Maxwell–Vlasov equations from first principles. The variational formulation of the dynamics is used to obtain the corresponding energy conservation law, which in turn is used for the verification of energy conservation diagnostics currently implemented in ORB5. This work fits within the context of the code verification project VeriGyro currently run at IPP Max-Planck Institut in collaboration with others European institutions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Improving the Capabilities and Computational Efficiency of the RTE+RRTMGP Radiation Code (Final Report)

This report details progress on the RTE+RRTMGP radiation codes made during the period of performance. RTE+RRTMGP is a set of codes for computing radiative fluxes in planetary atmospheres. RRTMGP uses a k-distribution to provide an optical description (absorption and possibly Rayleigh optical depth) of the gaseous atmosphere, along with the relevant source functions, on a pre-determined spectral grid given temperatures, pressures, and gas concentration. RTE computes fluxes given spectrally-resolved optical descriptions and source functions. Spectrally-resolved fluxes are summarized (“reduced”) via a user extensible class. The initial release of the code and the design choices are described in Pincus et al. 2019; the codes are available on Github. Although RRTMGP was based on current (at the time) empirical spectroscopic data, RTE and RRTMGP were developed in large part to modernize software practices. The design focused on flexibility broadly interpreted: by separating code from data and allowing data to drive computation; in coupling to the host model (e.g. the coupling of clouds to radiative fluxes is user-controlled); with respect to programming languages (computational tasks are accessed via widely-compatible C interfaces); and with respect to hardware (the codes run on a range of CPU and GPU architectures). The code also puts an emphasis on modularity and clarity. RTE+RRTMGP v1.0 was released in September 20219. This award supported the evolution of the RTE+RRTMGP code base to support greater flexibility, accuracy, and efficiency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Then and Now: Improving Software Portability, Productivity, and 100× Performance

The US Exascale Computing Project (ECP) has succeeded in preparing applications to run efficiently on the first reported Exascale supercomputers in the world. To achieve this, it modernized the whole leadership software stack, from libraries to simulation codes. In this article, we contrast selected leadership software before and after ECP. We discuss how sustainable research software development for leadership computing can embrace the conversation with the hardware vendors, the leadership computing facilities, the software community, and the domain scientists who are the application developers and integrators of software products. We elaborate on how software needs to take portability as a central design principle and to benefit from interdependent teams; we also demonstrate how moving to programming languages with high momentum, like modern C++, can help improve the sustainability, interoperability, and performance of research software. Finally, we showcase how cross-institutional efforts can enable algorithm advances that are beyond incremental performance optimization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Parallel sorting algorithm classification: is manual instrumentation necessary?

Understanding parallel algorithms is crucial for accelerating scientific simulations on complex, distributed memory, high-performance computers. Modern algorithm classification approaches learn semantics directly from source code to differentiate between algorithms, however, accessing source code is not always possible. We can learn about parallel algorithms from observing their performance, as programs running the same algorithms and using the same hardware should exhibit similar performance characteristics. We present an approach to learn algorithm classes from parallel performance data directly in order to classify algorithms without access to the source code. We extend previous work to enable classifying parallel sorting algorithms using automatic instrumentation instead of requiring manual region annotations in the source code. In this work, we design and demonstrate a study for classification of parallel sorting algorithms using parallel performance data collected from automatic instrumentation, and evaluate the performance of our new methodology on classification. We leverage Caliper to collect the performance data, Thicket for our exploratory data analysis (EDA), and PyTorch and Scikit-learn to evaluate the effectiveness of random forests, support vector machines (SVMs), decision trees, neural networks, and logistic regressions on parallel performance data. Additionally, we study noise in parallel performance data, whether the removal of noise and pre-processing of the data is necessary to accurately classify parallel sorting algorithms, and determine the effectiveness of features created from performance data. In conclusion, we demonstrate classification accuracy for these five different models of up to 97.7% across four different parallel algorithm classes.

Algorithm Classification↗
DOE OSTI2025

ERF: Energy Research and Forecasting Model

High performance computing (HPC) architectures have undergone rapid development in recent years. As a result, established software suites face an ever increasing challenge to remain performant on and portable across modern systems. Many of the widely adopted atmospheric modeling codes cannot fully (or in some cases, at all) leverage the acceleration provided by General-Purpose Graphics Processing Units, leaving users of those codes constrained to increasingly limited HPC resources. Energy Research and Forecasting (ERF) is a regional atmospheric modeling code that leverages the latest HPC architectures, whether composed of only Central Processing Units (CPUs) or incorporating GPUs. ERF contains many of the standard discretizations and basic features needed to model general atmospheric dynamics. The modular design of ERF provides a flexible platform for exploring different physics parameterizations and numerical strategies. ERF is built on a state-of-the-art, well-supported, software framework (AMReX) that provides a performance portable interface and ensures ERF's long-term sustainability on next generation computing systems. This paper details the numerical methodology of ERF, presents results for a series of verification/validation cases, and documents ERF's performance on current HPC systems. The roughly 5× speed up of ERF (using GPUs) over Weather Research and Forecasting (CPUs only) for a 3D squall line test case highlights the significance of leveraging GPU acceleration.

17 WIND ENERGY↗
DOE OSTI2022

Highlights for DOE ASCR Applied Math Office [Slides]

An efficient Picard-based solver is proposed for a novel energy conserving particle integrator preserving all first-order guiding center drifts and correct gyroradius for large time steps in arbitrary (non-uniform) magnetic fields. This research enables the efficient deployment of the novel asymptotic preserving (AP) particle orbit integrator into modern energy-conserving, implicit particle-in-cell codes, delivering a truly multiscale simulation capability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The Influence of Environment on Post-Detonation Chemistry and Debris Formation (Abbreviated Final Report: 20-SI-006)

Predicting, responding to, or interpreting the chemical record preserved in debris derived from nuclear events can be challenging due to chemical fractionation. Chemical fractionation is where different species of the evolving radionuclide inventory segregate and/or are lost from the system over the timescales of debris formation. Both historic data and recent research suggest that the interaction and character of the local environment may exert controls on chemical fractionation by influencing the cooling and evolution of the associated fireball as well as the composition of the vapor term and resultant speciation. Prior to this work, an integrated platform permitting dynamic and concurrent consideration of physical and chemical evolution of early time post-detonation event environments did not exist. Our work merged historic data and experimental approaches to support development of a computational framework able to simulate fundamental processes (e.g., entrainment of local environment, oxidation chemistry, and cooling time scales) that may perturb the radionuclide inventory captured in post-detonation debris. Work with historic debris confirmed that entrained environmental material affect debris composition, structure, and radionuclide incorporation. Complementary work utilizing a readily controllable and tunable benchtop setup (a plasma flow reactor) simulated the late cooling of a nuclear fireball (e.g., T < 6000 K) and bounded the sensitivity of actinide speciation and particle size distribution to variations in oxygen concentration and cooling rates. Concurrent laser ablation and laser heating experiments were used to investigate the chemistry and physics of processes occurring in vaporized and/or rapidly heated actinides and other elements in the presence of oxygen. A more computationally efficient microphysical model was developed for predicting and evolving size distributions of particles forming from mixed vapor terms and simulating particle formation processes under a variety of extreme conditions. Continued study of historic nuclear event film confirmed that shockwave data and physics codes agree to within the uncertainty of the data. Good agreement was achieved for thermal emission from an airburst, however the paucity of low-temperature molecular opacity data for mixtures of air, bomb debris, entrained dirt, and water vapor complicate agreement for more elaborate scenarios. A multiphysics code (ALE3D) was modified to bring the necessary physics and chemistry, including these new data and insights, onto a single platform. Code development included improved initialization of large physical systems, modernization of chemistry capabilities, and modifications to enable inclusion of particle transport.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

Modular High Temperature Gas-cooled Reactor: Accident Analysis

Types of Potential Accidents and Reactor Response Codes and Tools Experimental Validation Safety Analysis Approach Licensing Modernization Project Use of PRA in LMP, ASME/ANS, Non-LWR PRA Standard Methods for Incorporating Passive System Reliability into a PRA

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

AZTRAN and AZKIND verification with a BWR study case

The AZTLAN Platform project is a national initiative led by the National Institute of Nuclear Research which gather the main public institutions of higher education in Mexico: the National Polytechnic Institute, the National Autonomous University of Mexico and the Autonomous Metropolitan University. It consists in the development of a modeling platform for the analysis and design of nuclear reactors. This project aims to modernize, improve and integrate the neutronic, thermohydraulics and thermomechanical codes, developed in the national institutions, in a platform integrated and developed by Mexican experts. The development of AZTLAN Platform is divided technically into four working groups: neutronics, thermohydraulics, coupling and uncertainty analysis, and users group. The present work is the result of the activities of the Users Group focused on the follow-up, testing and use of the different codes (modules) being developed under the AZTLAN project; with the objective of providing feedback and to suggest development priorities to the team of developers, as well as to promote collaboration and synergy between the participating institutions. In particular, in this work, the AZTRAN and the AZKIND modules were verified and tested against the results of well-known codes of the nuclear industry for boiling water reactor (BWR) models. AZTRAN is a 3D transport code which solves numerically the multi-group time independent neutron transport equation in Cartesian geometry, based on the discrete ordinates (SN) method and the RTN-0 nodal scheme. AZKIND is a 3D diffusion code that solves numerically the time dependent neutron diffusion equations in Cartesian geometry, based on a Galerkin Finite Element Method using the RTN-0 polynomial nodal approximation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

LANL ASC FY23 L2 Milestone Description and Completion Criteria [Slides]

In early 2021, the ASC Program decided that Ristra should provide a production code (Moya) for LANL’s mission in the Low Energy-Density Physics application space. At the same time, Ristra should design an environment for rapid development of new codes that can answer new questions on new hardware. We started FY22 by expanding upon our R&D efforts of high-order DG methods for hydrodynamics; Technical & staffing challenges caused us to abandon this for a traditional FV SGH approach, but leveraging modern techniques. Significant changes in FleCSI (v1.4→2.x) have us writing code anew, in a co-design effort with the FleCSI and FleCSI specialization projects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Update on the Thermal Hydraulic Investigations of a Horizontal Dry Cask Simulator

The thermal performance of commercial spent nuclear fuel dry storage casks is evaluated through detailed numerical analysis. These modeling efforts are completed by the vendor to demonstrate performance and regulatory compliance. The calculations are then independently verified by the Nuclear Regulatory Commission (NRC). Canistered dry storage cask systems rely on ventilation between the inner canister and the overpack to convect heat away from the canister to the surrounding environment for both horizontal and vertical configurations. Recent advances in dry storage cask designs have significantly increased the maximum thermal load allowed in a canister in part by increasing the efficiency of internal conduction pathways and by increasing the internal convection through greater canister helium pressure. Carefully measured data sets generated from testing of full-sized casks or smaller cask analogs are widely recognized as vital for validating these models. While several testing programs have been previously conducted, these earlier validation studies did not integrate all the physics or components important in a modern, horizontal dry cask system. The purpose of the present investigation is to produce data sets that can be used to benchmark the codes and best practices presently used to determine cladding temperatures and induced cooling air flows in modern horizontal dry storage systems. The horizontal dry cask simulator (HDCS) has been designed to generate this benchmark data and add to the existing knowledge base. The objective of the HDCS investigation is to capture the dominant physics of a commercial dry storage system in a well-characterized test apparatus for any given set of operational parameters. The close coupling between the thermal response of the canister system and the resulting induced cooling air flow rate is of particular importance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Non-intrusive nonlinear model reduction via machine learning approximations to low-dimensional operators

Abstract Although projection-based reduced-order models (ROMs) for parameterized nonlinear dynamical systems have demonstrated exciting results across a range of applications, their broad adoption has been limited by their intrusivity: implementing such a reduced-order model typically requires significant modifications to the underlying simulation code. To address this, we propose a method that enables traditionally intrusive reduced-order models to be accurately approximated in a non-intrusive manner. Specifically, the approach approximates the low-dimensional operators associated with projection-based reduced-order models (ROMs) using modern machine-learning regression techniques. The only requirement of the simulation code is the ability to export the velocity given the state and parameters; this functionality is used to train the approximated low-dimensional operators. In addition to enabling nonintrusivity, we demonstrate that the approach also leads to very low computational complexity, achieving up to $$10^3{\times }$$ 10 3 × in run time. We demonstrate the effectiveness of the proposed technique on two types of PDEs. The domain of applications include both parabolic and hyperbolic PDEs, regardless of the dimension of full-order models (FOMs).

42 ENGINEERING↗
DOE OSTI2019

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between O(N-5) and O(e(N)), where N is proportional to the system size. Therefore, performing accurate calculations on chemically meaningful systems requires (i) approximations that can lower the computational scaling and (ii) efficient implementations that take advantage of modern massively parallel architectures. QUANTUM PACKAGE is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multireference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedom. The sCI method implemented in QUANTUM PACKAGE is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. QUANTUM PACKAGE strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also introduce some key new developments: (i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit and (ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost.

Garniron, Yann↗
DOE OSTI2019

Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data

The ever-increasing power of modern super-computers, along with the availability of highly scalable atomistic simulation codes, has begun to revolutionize predictive modeling of materials. In particular, molecular dynamics (MD) has led to breakthrough advances in diverse fields, including tribology, catalysis, sensing, and nanoparticle self-assembly. Furthermore, recent integration of MD simulations with X-ray characterization has demonstrated promise in real-time 3-D characterization of materials on the atomic scale. The popularity of MD is driven by its applicability at disparate length/time scales, ranging from ab initio MD (hundreds of atoms and tens of picoseconds) to all-atom classical MD (millions of atoms over microseconds), and coarse-grained (CG) models (micrometers and tens of microseconds). Nevertheless, a substantial gap persists between AIMD, which is highly accurate but restricted to extremely small sizes, and those based on classical force fields (atomistic and CG) with limited accuracy but access to larger length/time scales. The accuracy and predictive power of classical MD simulations is dictated by the empirical force fields, and their capability to capture the relevant physics. Here, we discuss some of our recent work on the use of machine learning (ML) to combine the accuracy and flexibility of electronic structure calculations with the speed of classical potentials. Our ML framework attempts to bridge the significant gulf that exists between the handful of research groups that develop new interatomic potential models (often requiring several years of effort), and the increasingly large user community from academia and industry that applies these models. Our data-driven approach represents significant departure from the status quo and involves several steps including generation and manipulation of extensive training data sets through electronic structure calculations, defining novel potential functional forms, employing state-of-the-art ML algorithms to formulate highly optimized training procedures, and subsequently developing user-friendly workflow tools integrating these algorithms on high-performance computers (HPCs). Our ML approach shows marked success in developing force fields for a wide range of materials from metals, oxides, nitrides, and heterointerfaces to two-dimensional (2D) materials.

Chan, Henry↗
DOE OSTI2016

RELAP-7 Pressurizer Component Development Updates

RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory (INL). RELAP-7 development began in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway of the Light Water Reactor Sustainability (LWRS) program. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. The code is being developed based on Idaho National Laboratory’s modern scientific software development framework – MOOSE (the Multi-Physics Object-Oriented Simulation Environment). The initial development goal of the RELAP-7 approach focused primarily on the development of an implicit algorithm capable of strong (nonlinear) coupling of the dependent hydrodynamic variables contained in the 1-D/2-D flow models with the various 0-D system reactor components that compose various boiling water reactor (BWR) and pressurized water reactor nuclear power plants (NPPs). As part of the efforts to expand the capability for PWR simulation, an equilibrium single-region pressurizer model has been implemented in RELAP-7. The pressurizer component can simulate pressure and water level change through insurge, spray, and heating processes. Two simple tests – one for insurge process and another for outsurge process – have been reported to demonstrate and verify the functions of the pressurizer model. The typical single-phase PWR system model presented in the first RELAP-7 milestone report has been updated, as part of system level test for the new pressurizer model. The updated PWR system model with the pressurizer component can be used for more realistic transient simulations. The addition of the equilibrium single-region pressurizer model represents the first step of developing a suite of pressurizer models with different levels of fidelities. Non-equilibrium two-region two-zone model and non-equilibrium five-region three zone model will be implemented in the near future. Cross comparison and validation will be pursued when higher fidelity pressurizer models are completed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Acceleration of the particle-in-cell code Osiris with graphics processing units

Fully relativistic particle-in-cell (PIC) simulations are crucial for advancing our knowledge of plasma physics. Modern supercomputers based on graphics processing units (GPUs) offer the potential to perform PIC simulations of unprecedented scale, but require robust and feature-rich codes that can fully leverage their computational resources. In this work, this demand is addressed by adding GPU acceleration to the PIC code Osiris. An overview of the algorithm, which features a CUDA extension to the underlying Fortran architecture, is given. Detailed performance benchmarks for thermal plasmas are presented, which demonstrate excellent weak scaling on NERSC's Perlmutter supercomputer and high levels of absolute performance. The robustness of the code to model a variety of physical systems is demonstrated via simulations of Weibel filamentation and laser-wakefield acceleration run with dynamic load balancing. Finally, measurements and analysis of energy consumption are provided that indicate that the GPU algorithm is up to ~14 times faster and ~7 times more energy efficient than the optimized CPU algorithm on a node-to-node basis. The described development addresses the PIC simulation community's computational demands both by contributing a robust and performant GPU-accelerated PIC code and by providing insight into efficient use of GPU hardware.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗