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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.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Massively parallel phase-field simulations targeting exascale

The interface thickness in the phase-field (PF) method limits its simulation scales. Consequently, large-scale PF simulations become prohibitively expensive for resolving the extremely fine microstructures that typically form during rapid solidification processing. This challenge is significant in predicting microstructure evolution in metal additive manufacturing and has been identified by the United States Department of Energy’s Exascale Computing Project. Here, to address this, we develop a multi-GPU and MPI-based massively parallel simulation code, utilizing state-of-the-art algorithms, software, and libraries, for large-scale three-dimensional (3D) PF simulations. We report the first GPU-parallel PF simulations on Frontier (currently the second TOP500 exascale cluster) and Summit machines, taking dendritic growth as an example problem. We evaluate the parallel performance of our implementation using scaling studies with more than 24 000 GPUs (among the largest known computations to date) and the acceleration performance using large-scale simulations of dendritic growth in 3D. Finally, massively parallel GPUs in these supercomputers enabled the first coupled multiscale simulations of laser melting and subsequent dendritic solidification on the scale of a full melt-pool, demonstrating the feasibility of performing PF simulations with a point total over 2 billion grid points within an acceptable time.

Exascale↗
DOE OSTI2022

A parallel discrete dislocation dynamics/kinetic Monte Carlo method to study non-conservative plastic processes

Non-conservative processes play a fundamental role in plasticity and are behind important macroscopic phenomena such as creep, dynamic strain aging, loop raft formation, etc. In the most general case, vacancy-induced dislocation climb is the operating unit mechanism. While dislocation/vacancy interactions have been modeled in the literature using a variety of methods, the approaches developed rely on continuum descriptions of both the vacancy population and its fluxes. However, there are numerous situations in physics where point defect populations display heterogeneous concentrations and/or non-smooth kinetics. Here, a kinetic Monte Carlo (kMC) approach for modeling vacancy transport in response to arbitrary stress fields is used. Vacancies are treated as point particles and are coupled to the dislocation substructure representing a deformed material via an advection term defined by the local stress gradients. The stress fields and the dislocation substructure are evolved using a discrete dislocation dynamics (DDD) module. To extend the coupled model to the treatment of large systems, we have implemented it in the massively-parallel DDD code ParaDiS. To avoid numerical incompatibilities associated with merging deterministic (DDD) and stochastic (kMC) integration algorithms, we cast the entire elasto-plastic-diffusive problem within a single stochastic framework, taking advantage of a parallel kMC algorithm to evolve the system as a single event-driven process. The large-scale implementation enables the study of the evolution of a variety of dislocation-defect scenarios governed by non-conservative transport kinetics. After carrying out an exhaustive numerical and computational analysis of our parallel algorithm, we show results that emphasize situations where inhomogeneous vacancy dynamics are of relevance, and compare discrete kinetics to continuum solutions for several cases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

ExaCA: A performance portable exascale cellular automata application for alloy solidification modeling

Modeling the as-solidified grain structures that form during alloy processing is a critical component in understanding process-property relationships, particularly for additive manufacturing (AM) where grain structure is very sensitive to processing conditions. While cellular automata (CA)-based models have proven able to predict aspects of microstructure for several alloys and AM process conditions, long run times and large resource sets required limit the utility and the problem size to which existing CA models can be applied. As part of the ExaAM project, an initiative within the Exascale Computing Project (ECP) to develop, test, and optimize an exascale-capable coupled and self-consistent model of AM parts, we developed ExaCA (https://github.com/LLNL/ExaCA) for the liquid–solid phase transformation in the wake of AM melt pools. The CA-based code is parallelized using MPI and the Kokkos programming model, the latter enabling simulation on both CPUs and GPUs within a single-source implementation. Here, we detail the steps taken to transform a baseline, MPI-based CA code into one that is performant on CPUs and GPUs. Performance testing of ExaCA on Summit (a pre-exascale machine at Oak Ridge National Laboratory) was used to quantify CPU–GPU speedup comparing with equal numbers of nodes. Testing showed comparable CPU performance to the MPI-only CA code and a 5-20x speedup when running AM-based test problems using GPUs. The improved performance of CA through GPU utilization and the performance portable nature of ExaCA will enable accurate part-scale modeling by harnessing the power of current and future generations of high performance computing resources. Future work will include improving the strong scaling of ExaCA on GPUs by reducing load imbalance associated with the locality of the problem, and continuing performance optimization across exascale hardware.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phase Field Dislocation Dynamics (PFDD) version 2.x

This disclosure is for version 2.x of a mesoscale model called Phase Field Dislocation Dynamics (PFDD). PFDD is used for investigating deformation in nanoscale (grain sizes of ~300 nm and less) materials, such as metals and alloys. This approach models the motion and interaction of individual defects, namely dislocations, in the material using scalar-valued phase field variables, also called order parameters. The system is evolved through energy minimization thus the model calculates the total energy density in terms of the phase field variables. The energy minimization is completed using the Ginzburg-Landau equation, and is implemented with explicit time integration. The total system energy can be comprised of several terms, including the strain energy (which describes dislocation-dislocation interactions), the energy due to an applied stress (dislocation interactions with the applied stress), and a core/lattice (perfect dislocations) or generalized stacking fault (partial dislocations) energy (described the dislocation core structure). The latter term in particular may vary based on the crystal structure being modeled and is typically informed using lower length scale (e.g., atomistic) approaches, although no such (atomistic) calculations are completed within the PFDD algorithm. This basic formulation was previously reviewed by Los Alamos National Laboratory and released under license number C17113. This previously reviewed version we will henceforth refer to as PFDD v1.0. PFDD v1.0 consisted of 2 codes (one parallel and one serial) plus input files, all written in the C language. This new disclosure is addressing the next versions of the PFDD, versions 2.x. There have been several enhancements of PFDD v1.0, which are described here and included in the attached code, which we will refer to as PFDD v2.0. There are also several new features described here that are either planned or already in process and are expected to be subsequent releases, i.e., v2.1, v2.2, ...v2.x.

Hunter, Abigail↗
DOE OSTI2022

Optimizing the hit finding algorithm for liquid argon TPC neutrino detectors using parallel architectures

Neutrinos are particles that interact rarely, so identifying them requires large detectors which produce lots of data. Processing this data with the computing power available is becoming even more difficult as the detectors increase in size to reach their physics goals. Liquid argon time projection chamber (LArTPC) neutrino experiments are expected to grow in the next decade to have 100 times more wires than in currently operating experiments, and modernization of LArTPC reconstruction code, including parallelization both at data- and instruction-level, will help to mitigate this challenge. The LArTPC hit finding algorithm is used across multiple experiments through a common software framework. In this paper we discuss a parallel implementation of this algorithm. Using a standalone setup we find speedup factors of two times from vectorization and 30–100 times from multi-threading on Intel architectures. The new version has been incorporated back into the framework so that it can be used by experiments. On a serial execution, the integrated version is about 10 times faster than the previous one and, once parallelization is enabled, more speedups comparable to the standalone program are achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Yearly report for the period Jan. 2018 – Feb. 2019 IC Project: w17_faultprediction “Critical Stress in Earth”

The consequence of earthquake is usually catastrophic. Currently, we cannot determine when a fault is approaching failure due to either anthropogenic activities or tectonic movement. In an anthropogenically perturbed setting, the rate of physical changes on faults far exceeds most natural processes with currently unpredictable and unmeasurable results. In a tectonic setting we generally do not know where a fault is in the earthquake cycle beyond noting how long has passed since the last rupture, which is itself sometimes unknown. The Laboratory has therefore funded a multi million multi-year LDRD-DR program that comprises experiments, numerical modeling, and machine learning in order to develop and test a highly novel approach to probe the earthquake cycle and in particular, to detect and locate stressed faults that are approaching failure. For this program, modeling of a series of sheared granular layers undergoing stick-slip behavior using the EES-17’s Combined Finite-Discrete Element Method (FDEM) based code HOSS (Hybrid Optimization Software Suite) plays a pivotal role since numerical simulations of granular fault gouge allow for analysis of the mechanical behavior of the system at a level of spatial and temporal resolution not accessible experimentally, and also offer the possibility of identifying the most important parameters governing earthquake dynamics. The simulated data also provide very detailed stress, strain and motion information for machine learning purpose to predict earthquake. The code – HOSS – has been developed in Geophysics Group in LANL during the past ten years and is used to simulate the stick-slip behavior of granular fault gouge. One of the key feature of HOSS is that it is superior to pure finite element method and discrete element method and can provide very detailed evolvement information of granular fault gouge. Additionally, its parallel computing capability makes large scale earthquake gouge simulation possible. Taking these facts into account, and also because few other fully parallel FDEM code exists, this IC project allows LANL to stay at the forefront of earthquake gouge and granular material simulation in the world.

42 ENGINEERING↗
DOE OSTI2025

PIAFS: A 2D nonlinear hydrodynamics code to model gaseous optics

The survivability of final optics is expected to be a major challenge for all future inertial fusion energy concepts. Due to their higher damage threshold, gaseous optics have been identified as a promising solution to this problem. Gaseous optics can be created through the photoabsorption of spatially modulated UV light, which induces various chemical processes that heat the gas. This heating leads to a pressure perturbation, which in turn launches a density perturbation that can imprint a refractive index modulation such as a grating. In this article, we introduce a parallel C/C++ code to simulate gaseous optics. PIAFS2D is a high-order conservative finite-difference code to solve the compressible Navier–Stokes equations along with the photochemical heating sources on Cartesian grids. The simulations are validated by the linear theory derived in a previous paper [Michel et al., Phys. Rev. Appl. 22, 024014 (2024)]. For larger perturbations, the behavior of the system—particularly the evolution of the generated acoustic wave—demonstrates strong nonlinearity. PIAFS2D allows the study of nonlinear behaviors and can be used for the design of high-efficiency gaseous optics elements in realistic experimental conditions.

Oudin, A. [Lawrence Livermore National Laboratory ↗
DOE OSTI2026

Parallelized real-time physics codes for plasma control on DIII-D

A real-time safe multi-threading library was developed on the DIII-D plasma control system to optimize the real-time TORBEAM and real-time STRIDE physics codes. These physics codes are crucial for future fusion power plant operation as they provide information about electron cyclotron wave propagation and heating as well as inform about ideal plasma stability limits. The real-time TORBEAM code executed consistently in under 20 ms while the real-time STRIDE code computes in 100 ms. The multi-threading library developed in this work can be applied to other real-time physics-based codes that will be crucial for the next generation of fusion devices.

DIII-D↗
DOE OSTI2021

The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the superfluid local density approximation (SLDA) and its extension to time-dependent situations, time-dependent superfluid local density ap- proximation (TDSLDA), have been extensively used to describe various static and dynamical problems in nuclear physics, neutron star crust, and cold atom systems. In this paper, we present the codes that solve the static and time-dependent SLDA equations in three-dimensional coordinate space without any symmetry restriction. These codes are fully parallelized with the message passing interface (MPI) library and take advantage of graphic processing units (GPU) for accelerating execution. The dynamic codes have checkpoint/restart capabilities and for initial conditions one can use any generalized Slater determinant type of wave function. The code can describe a large number of physical problems: nuclear fission, collisions of heavy ions, the interaction of quantized vor- tices with nuclei in the nuclear star crust, excitation of superfluid fermion systems by time dependent external fields, quantum shock waves, domain wall generation and propagation, the dynamics of the Anderson-Bogoliubov-Higgs mode, dynamics of fragmented condensates, vortex rings dynamics, generation and dynamics of quantized vortices, their crossing and recombinations and the incipient phases of quantum turbulence.

Jin, Shi↗
DOE OSTI2023

Causal explicit algorithm for heat conduction in a plasma

Hyperbolic heat conduction extends standard Spitzer-Harm heat conduction by including a term proportional to the time derivative of the heat flux. The new term arises from a kinetic derivation of the heat flux that includes higher order corrections. Here we present a causal explicit numerical algorithm for solving the nonlinear hyperbolic heat conduction equation in an unmagnetized plasma. The maximum stable timestep for the causal explicit algorithm scales linearly with the cell size, owing to the hyperbolic nature of the problem. This is in contrast to the quadratic scaling of the maximum stable timestep with the cell size for the parabolic forward time centered space algorithm. The favorable scaling of the timestep with the cell size enables a practical explicit implementation of heat conduction in high-performance massively parallel plasma codes. In particular, we have implemented the causal explicit algorithm in the laser plasma interaction code pF3D. We verify the CE algorithm and analyze its convergence rate by simulating a harmonic mode, which has an analytic solution within the context of the HHC model. We also compare simulations using the CE algorithm to those using the forward time centered space algorithm on a pair of test problems: evolution in time of a Gaussian temperature perturbation in a uniform plasma and heat transport in the presence of inverse bremsstrahlung heating by a Gaussian laser speckle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

EUTERPE: A global gyrokinetic code for stellarator geometry

The current state of the EUTERPE code is described with emphasis on the implemented models and their numerical implementation. The code solves the multi-species electromagnetic gyrokinetic equations in the full volume of a three-dimensional domain. Noise reduction of the particle-in-cell method is achieved by using a δf-method and Fourier filters. The field equations are discretized with B-splines and the resulting system of equations is solved iteratively. For linear simulations a phase-factor transformation is applied in order to strongly reduce the necessary grid resolution. Apart from the full gyrokinetic model, other numerically less expensive hybrid models are also implemented. They are mainly tailored for comparison with fluid theory and for studying the interaction of the bulk plasma with fast particles. The code is parallelized for CPUs by particle and domain decomposition. Good scalability up to several thousand nodes is demonstrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Efficient smoothed particle radiation hydrodynamics I: Thermal radiative transfer

This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the number of iterations needed to converge the emission source, and how the radiation diffusion equation is solved, which must be done in each iteration. The coupled material and radiation energy equations are solved using an inexact Newton iteration scheme based on nonlinear elimination, which reduces the number of Newton iterations needed to converge within each time step. During each Newton iteration, the radiation diffusion equation is solved using Krylov iterative methods with a multigrid preconditioner, which abstracts and optimizes much of the communication when running in parallel. The code is verified for an infinite medium problem, a one-dimensional Marshak wave, and a two and three-dimensional manufactured problem, and exhibits first-order convergence in time and second-order convergence in space. For these problems, the number of iterations needed to converge the inexact Newton scheme and the diffusion equation is independent of the number of spatial points and the number of processors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy

We fully develop the Monte Carlo many-body Green’s function (MC-GF) method with the following enhancements: (1) The truncation order of the perturbation expansion of the Dyson self-energy is raised from the second order (MC-GF2) to the third order (MC-GF3) with the aid of a computerized procedure to enumerate and transform all 84 third-order Goldstone diagrams into Monte Carlo integrable expressions and then into central processing unit (CPU)/graphical processing unit (GPU)-parallel computer codes. (2) An efficient algorithm is proposed that computes all off-diagonal and diagonal elements of the MC-GF2 and MC-GF3 self-energy matrices by common subexpression elimination. (3) The frequency-independent approximation is lifted by introducing a method that computes frequency derivatives of the MC-GF2 and MC-GF3 self-energies up to any arbitrarily high order at nearly no additional computational cost. (4) The imaginary-time integration in the Laplace-transformed expressions of the self-energy is carried out stochastically (instead of using a quadrature in the previous implementations), resulting in a 50- to 200-fold speedup. (5) The efficiency of the redundant-walker convergence acceleration scheme is analyzed numerically, and the guidelines are established to select an optimal number of walkers for maximal efficiency. When such an optimal number is used, the cost per sample is constant of molecular size on either many CPUs or many GPUs. (6) The computational cost to obtain a binding energy within a given statistical uncertainty is observed to increase as (tentatively) O(n 4 ) and O(n 5 ) of molecular size (n is the number of electrons) with and without the diagonal approximation, respectively, as opposed to O(n 5 ) and O(n 6 ) of the corresponding deterministic algorithms. With this method applied to the electron binding energies of C 60 , we show that the third-order corrections to the self-energies are much greater in electron binding energies than in ground-state energies. As a result, they display a sign of oscillatory convergence toward experimental results, not necessarily improving the agreement with increasing perturbation order, justifying MC-GF3 and motivating even higher-order methods.

Algorithms↗
DOE OSTI2021

The effects of multispecies Hohlraum walls on stimulated Brillouin scattering, Hohlraum dynamics, and beam propagation

We report experiments and simulations have been conducted to investigate the efficacy of Ta 2 O 5 -lined Hohlraum walls at reducing stimulated Brillouin backscattering (SBS) as well as any subsequent effects on the Hohlraum dynamics and capsule implosions in indirect drive experiments at the National Ignition Facility. Using a 1.1 MJ 400 TW, 351 nm, shaped laser pulse, we measure a 5× reduction in SBS power in the peak of the pulse from the wall on the outer 50° cone beams. The SBS spectrum indicates a reduction in the high-Z spectral signature when using multispecies wall materials. Detailed hydrodynamic simulations were performed using different heat conduction models with flux limiters. Additional simulations were performed on the plasma maps using the 3D parallel paraxial code pF3D to compare backscatter powers between the pure Au and Ta 2 O 5 -lined Hohlraums. Further analysis, using hydrodynamically equivalent plasmas, shows that the SBS reduction is clearly a result of the added ion Landau damping caused by the oxygen ions and not from differences in plasma conditions. The experimental and simulation results also show an increase in the wall plasma expansion when using the Ta 2 O 5 liner leading to a 70% more oblate implosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.

Ward, Logan↗
DOE OSTI2019

Electronic Structure Engine

INQ is an engine for electronic structure calculations. INQ is implemented as a C++ library of components designed to build a parallel, portable code for electronic structure calculations, including ground state and excited states. INQ is based on density functional theory (DFT). It can calculate ground state properties in DFT, and also excited states using time-dependent DFT (TDDFT) in real-time and linear-response. It implements different approximations for the exchange and correlation part: semi-local functionals like LDAs, GGAs and metaGGAs, and hybrid functionals that are implemented through the ACE approach for fast execution.

ANDRADE-VALENCIA, XAVIERI↗
DOE OSTI2023

Fierro Version 2.x

FIERRO is a parallel C++ code designed to simulate fluid mechanics, heat transfer, and solid mechanics in two- and three-dimensional space. FIERRO is written to run on homogeneous (CPU) and heterogeneous (CPU+GPU) high performance computing machines. Fierro can aid a) modeling and design efforts that have historically relied on commercial implicit and explicit finite element codes, b) numerical methods research, c) manufacturing research, and d) computer science research. The code contains diverse numerical methods to solve the governing physics equations for both quasi-static and dynamic problems. Mathematical optimization solvers are coupled to the numerical methods to research topology and shape optimization that has application to additive manufacturing, and to create novel numerical approaches. Phase-field methods with micromechanical solvers are provided to simulate microstructure formation and evolution in manufacturing processes. The micromechanical solvers can also help research efforts create continuum-scale constitutive models for solids, as a function of the microstructure, in situ in a calculation or in a stand-alone manner. No physical data exists within the code.

Morgan, Nathaniel↗
DOE OSTI2023

Fierro

FIERRO is a parallel C++ code designed to simulate fluid mechanics, heat transfer, and solid mechanics in two- and three dimensional space. FIERRO is written to run on homogeneous (CPU) and heterogeneous (CPU+GPU) high performance computing machines. Fierro can aid a) modeling and design efforts that have historically relied on commercial implicit and explicit finite element codes, b) numerical methods research, c) manufacturing research, and d) computer science research. The code contains diverse numerical methods to solve the governing physics equations for both quasi-static and dynamic problems. Mathematical optimization solvers are coupled to the numerical methods to research topology and shape optimization that has application to additive manufacturing, and to create novel numerical approaches. Phase-field methods with micromechanical solvers are provided to simulate microstructure formation and evolution in manufacturing processes. The micromechanical solvers can also help research efforts create continuum-scale constitutive models for solids, as a function of the microstructure, in situ in a calculation or in a stand-alone manner. No physical data exists within the code.

Morgan, Nathaniel↗