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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A GPU-accelerated and Monte Carlo-based intensity modulated proton therapy optimization system

Purpose: Conventional spot scanning intensity modulated proton therapy (IMPT) treatment planning systems (TPSs) optimize proton spot weights based on analytical dose calculations. These analytical dose calculations have been shown to have severe limitations in heterogeneous materials. Monte Carlo (MC) methods do not have these limitations; however, MC-based systems have been of limited clinical use due to the large number of beam spots in IMPT and the extremely long calculation time of traditional MC techniques. In this work, the authors present a clinically applicable IMPT TPS that utilizes a very fast MC calculation. Methods: An in-house graphics processing unit (GPU)-based MC dose calculation engine was employed to generate the dose influence map for each proton spot. With the MC generated influence map, a modified least-squares optimization method was used to achieve the desired dose volume histograms (DVHs). The intrinsic CT image resolution was adopted for voxelization in simulation and optimization to preserve spatial resolution. The optimizations were computed on a multi-GPU framework to mitigate the memory limitation issues for the large dose influence maps that resulted from maintaining the intrinsic CT resolution. The effects of tail cutoff and starting condition were studied and minimized in this work. Results: For relatively large and complex three-field head and neck cases, i.e., >100 000 spots with a target volume of ∼1000 cm{sup 3} and multiple surrounding critical structures, the optimization together with the initial MC dose influence map calculation was done in a clinically viable time frame (less than 30 min) on a GPU cluster consisting of 24 Nvidia GeForce GTX Titan cards. The in-house MC TPS plans were comparable to a commercial TPS plans based on DVH comparisons. Conclusions: A MC-based treatment planning system was developed. The treatment planning can be performed in a clinically viable time frame on a hardware system costing around 45 000 dollars. The fast calculation and optimization make the system easily expandable to robust and multicriteria optimization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Accelerating Neutrino Event Generation in MARLEY Using CUDA-Based RNG and GPU Parallelization

MARLEY is a simulation tool that helps scientists study how low-energy neutrinos interact with matter. To work properly, MARLEY uses random numbers thousands of times in each simulation. These random numbers are important for modeling things like how neutrinos collide with atoms and what particles they produce. Right now, MARLEY runs on a regular computer processor (CPU) and uses a built-in random number generator called the Mersenne Twister. This setup works, but it can be slow, especially when trying to simulate many events. This research focuses on making MARLEY run faster by moving the random number generation and some of the repetitive calculations from the CPU to a graphics processing unit (GPU), which can handle many tasks at the same time. We use CUDA (a tool for programming NVIDIA GPUs) and cuRAND (a GPU-based random number library) to test faster alternatives to the current random number system. We compare different GPU-based generators, like curand_mtgp32, xorwow, and philox, to see which ones are the quickest and still give reliable results. Early tests show that using the GPU can make MARLEY simulations much faster. This project not only helps improve current simulation performance but also moves closer to a full simulation chain where all stages can run on modern GPU hardware.

Dunkley, Kimieka [Florida A-M]↗
DOE OSTI2013

A Programming Framework for Scientific Applications on CPU-GPU Systems

At a high level, my research interests center around designing, programming, and evaluating computer systems that use new approaches to solve interesting problems. The rapid change of technology allows a variety of different architectural approaches to computationally difficult problems, and a constantly shifting set of constraints and trends makes the solutions to these problems both challenging and interesting. One of the most important recent trends in computing has been a move to commodity parallel architectures. This sea change is motivated by the industry’s inability to continue to profitably increase performance on a single processor and instead to move to multiple parallel processors. In the period of review, my most significant work has been leading a research group looking at the use of the graphics processing unit (GPU) as a general-purpose processor. GPUs can potentially deliver superior performance on a broad range of problems than their CPU counterparts, but effectively mapping complex applications to a parallel programming model with an emerging programming environment is a significant and important research problem.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

A GPU based high-resolution multilevel biomechanical head and neck model for validating deformable image registration

Purpose: Validating the usage of deformable image registration (DIR) for daily patient positioning is critical for adaptive radiotherapy (RT) applications pertaining to head and neck (HN) radiotherapy. The authors present a methodology for generating biomechanically realistic ground-truth data for validating DIR algorithms for HN anatomy by (a) developing a high-resolution deformable biomechanical HN model from a planning CT, (b) simulating deformations for a range of interfraction posture changes and physiological regression, and (c) generating subsequent CT images representing the deformed anatomy. Methods: The biomechanical model was developed using HN kVCT datasets and the corresponding structure contours. The voxels inside a given 3D contour boundary were clustered using a graphics processing unit (GPU) based algorithm that accounted for inconsistencies and gaps in the boundary to form a volumetric structure. While the bony anatomy was modeled as rigid body, the muscle and soft tissue structures were modeled as mass–spring-damper models with elastic material properties that corresponded to the underlying contoured anatomies. Within a given muscle structure, the voxels were classified using a uniform grid and a normalized mass was assigned to each voxel based on its Hounsfield number. The soft tissue deformation for a given skeletal actuation was performed using an implicit Euler integration with each iteration split into two substeps: one for the muscle structures and the other for the remaining soft tissues. Posture changes were simulated by articulating the skeletal structure and enabling the soft structures to deform accordingly. Physiological changes representing tumor regression were simulated by reducing the target volume and enabling the surrounding soft structures to deform accordingly. Finally, the authors also discuss a new approach to generate kVCT images representing the deformed anatomy that accounts for gaps and antialiasing artifacts that may be caused by the biomechanical deformation process. Accuracy and stability of the model response were validated using ground-truth simulations representing soft tissue behavior under local and global deformations. Numerical accuracy of the HN deformations was analyzed by applying nonrigid skeletal transformations acquired from interfraction kVCT images to the model’s skeletal structures and comparing the subsequent soft tissue deformations of the model with the clinical anatomy. Results: The GPU based framework enabled the model deformation to be performed at 60 frames/s, facilitating simulations of posture changes and physiological regressions at interactive speeds. The soft tissue response was accurate with a R{sup 2} value of >0.98 when compared to ground-truth global and local force deformation analysis. The deformation of the HN anatomy by the model agreed with the clinically observed deformations with an average correlation coefficient of 0.956. For a clinically relevant range of posture and physiological changes, the model deformations stabilized with an uncertainty of less than 0.01 mm. Conclusions: Documenting dose delivery for HN radiotherapy is essential accounting for posture and physiological changes. The biomechanical model discussed in this paper was able to deform in real-time, allowing interactive simulations and visualization of such changes. The model would allow patient specific validations of the DIR method and has the potential to be a significant aid in adaptive radiotherapy techniques.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods, including GW and density functional based techniques. To provide an improved foundation for these calculations, we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Harnessing distributed GPU computing for generalizable graph convolutional networks in power grid reliability assessments

Although machine learning (ML) has emerged as a powerful tool for rapidly assessing grid contingencies, prior studies have largely considered a static grid topology in their analyses. This limits their application, since they need to be re-trained for every new topology. Here, this paper explores the development of generalizable graph convolutional network (GCN) models by pre-training them across a range of grid topologies and contingency types. We found that a GCN model with auto-regressive moving average (ARMA) layers with a line graph representation of the grid offered the best predictive performance in predicting voltage magnitudes (VM) and voltage angles (VA). We introduced the concept of phantom nodes to consider disparate grid topologies with a varying number of nodes and lines. For pre-training the GCN ARMA model across a variety of topologies, distributed graphics processing unit (GPU) computing afforded us significant training scalability. The predictive performance of this model on grid topologies that were part of the training data is substantially better than the direct current (DC) approximation. Although direct application of the pre-trained model to topologies that are not part of the grid is not particularly satisfactory, fine-tuning with small amounts of data from a specific topology of interest significantly improves predictive performance. In general, this paper highlights the feasibility of training large-scale GNN models to assess the reliability of power grids by considering a wide variety of grid topologies and contingency types. With the advent of foundational models in ML and the exponential increase in GPU computing clusters, generalizable ML models will significantly enhance how utilities manage power systems and make decisions in real-time or near-real-time.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Large Eddy Simulation of a Supercritical Fuel Jet in Cross Flow using GPU-Acceleration

Fuel is routinely injected into combustion chambers at elevated pressures resulting in formation of supercritical fluid flow. The dispersion of fuel and the combustion processes are significantly different in high pressure conditions as the raditional liquid atomization and evaporation are replaced by diffusion-dominated mixing. Modeling supercritical flow is challenging due to the complex thermodynamics and transport properties of the fluids and in most cases high fidelity numerical simulations are prohibitively expensive. However, numerical investigations must incorporate the flow properties appropriate for the regime for accurate description of the physical processes involved. In this paper, we consider real-fluid properties and simulate the turbulent mixing of fuel jet in cross flow at high ambient pressure. In order to make efficient use of the computer resources and reduce the time to solution, without compromising the resolution requirements, the real-fluid property routines are accelerated via Graphics Processing Unit (GPU) computation. The numerical simulations performed at different resolutions suggest that the high fidelity computations with refined mesh are essential to capture the non-linear dynamics of vortex evolution downstream of the fuel jet and signifies the necessity for an accelerated code. The code is accelerated using the Kokkos C++ library and is demonstrated to be about 2 times faster than the non-accelerated version. Considerable computational cost associated with the thermodynamics routines is reduced in the accelerated version. The results also suggest the resource requirements to compute turbulent closures and the need for acceleration of the routines associated with the sub-grid scale closures.

Gottiparthi, Kalyana C.↗
DOE OSTI2015

Fully iterative scatter corrected digital breast tomosynthesis using GPU-based fast Monte Carlo simulation and composition ratio update

Purpose: In digital breast tomosynthesis (DBT), scatter correction is highly desirable, as it improves image quality at low doses. Because the DBT detector panel is typically stationary during the source rotation, antiscatter grids are not generally compatible with DBT; thus, a software-based scatter correction is required. This work proposes a fully iterative scatter correction method that uses a novel fast Monte Carlo simulation (MCS) with a tissue-composition ratio estimation technique for DBT imaging. Methods: To apply MCS to scatter estimation, the material composition in each voxel should be known. To overcome the lack of prior accurate knowledge of tissue composition for DBT, a tissue-composition ratio is estimated based on the observation that the breast tissues are principally composed of adipose and glandular tissues. Using this approximation, the composition ratio can be estimated from the reconstructed attenuation coefficients, and the scatter distribution can then be estimated by MCS using the composition ratio. The scatter estimation and image reconstruction procedures can be performed iteratively until an acceptable accuracy is achieved. For practical use, (i) the authors have implemented a fast MCS using a graphics processing unit (GPU), (ii) the MCS is simplified to transport only x-rays in the energy range of 10–50 keV, modeling Rayleigh and Compton scattering and the photoelectric effect using the tissue-composition ratio of adipose and glandular tissues, and (iii) downsampling is used because the scatter distribution varies rather smoothly. Results: The authors have demonstrated that the proposed method can accurately estimate the scatter distribution, and that the contrast-to-noise ratio of the final reconstructed image is significantly improved. The authors validated the performance of the MCS by changing the tissue thickness, composition ratio, and x-ray energy. The authors confirmed that the tissue-composition ratio estimation was quite accurate under a variety of conditions. Our GPU-based fast MCS implementation took approximately 3 s to generate each angular projection for a 6 cm thick breast, which is believed to make this process acceptable for clinical applications. In addition, the clinical preferences of three radiologists were evaluated; the preference for the proposed method compared to the preference for the convolution-based method was statistically meaningful (p < 0.05, McNemar test). Conclusions: The proposed fully iterative scatter correction method and the GPU-based fast MCS using tissue-composition ratio estimation successfully improved the image quality within a reasonable computational time, which may potentially increase the clinical utility of DBT.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Evaluation of vectorized Monte Carlo algorithms on GPUs for a neutron Eigenvalue problem

Conventional Monte Carlo (MC) methods for radiation transport computations are 'history-based', which means that one particle history at a time is tracked. Simulations based on such methods suffer from thread divergence on the graphics processing unit (GPU), which severely affects the performance of GPUs. To circumvent this limitation, event-based vectorized MC algorithms can be utilized. A versatile software test-bed, called ARCHER - Accelerated Radiation-transport Computations in Heterogeneous Environments - was used for this study. ARCHER facilitates the development and testing of a MC code based on the vectorized MC algorithm implemented on GPUs by using NVIDIA's Compute Unified Device Architecture (CUDA). The ARCHER{sub GPU} code was designed to solve a neutron eigenvalue problem and was tested on a NVIDIA Tesla M2090 Fermi card. We found that although the vectorized MC method significantly reduces the occurrence of divergent branching and enhances the warp execution efficiency, the overall simulation speed is ten times slower than the conventional history-based MC method on GPUs. By analyzing detailed GPU profiling information from ARCHER, we discovered that the main reason was the large amount of global memory transactions, causing severe memory access latency. Several possible solutions to alleviate the memory latency issue are discussed. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Regional-scale fault-to-structure earthquake simulations with the EQSIM framework: Workflow maturation and computational performance on GPU-accelerated exascale platforms

Continuous advancements in scientific and engineering understanding of earthquake phenomena, combined with the associated development of representative physics-based models, is providing a foundation for high-performance, fault-to-structure earthquake simulations. However, regional-scale applications of high-performance models have been challenged by the computational requirements at the resolutions required for engineering risk assessments. The EarthQuake SIMulation (EQSIM) framework, a software application development under the US Department of Energy (DOE) Exascale Computing Project, is focused on overcoming the existing computational barriers and enabling routine regional-scale simulations at resolutions relevant to a breadth of engineered systems. This multidisciplinary software development—drawing upon expertise in geophysics, engineering, applied math and computer science—is preparing the advanced computational workflow necessary to fully exploit the DOE’s exaflop computer platforms coming online in the 2023 to 2024 timeframe. Achievement of the computational performance required for high-resolution regional models containing upward of hundreds of billions to trillions of model grid points requires numerical efficiency in every phase of a regional simulation. This includes run time start-up and regional model generation, effective distribution of the computational workload across thousands of computer nodes, efficient coupling of regional geophysics and local engineering models, and application-tailored highly efficient transfer, storage, and interrogation of very large volumes of simulation data. This article summarizes the most recent advancements and refinements incorporated in the workflow design for the EQSIM integrated fault-to-structure framework, which are based on extensive numerical testing across multiple graphics processing unit (GPU)-accelerated platforms, and demonstrates the computational performance achieved on the world’s first exaflop computer platform through representative regional-scale earthquake simulations for the San Francisco Bay Area in California, USA.

58 GEOSCIENCES↗
DOE OSTI2015

Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule provides a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are demonstrated in a physically realistic Brownian coagulation case. The computational accuracy is validated with benchmark solution of discrete-sectional method. The simulation results show that the comprehensive approach can attain very favorable improvement in cost without sacrificing computational accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

OpenACC acceleration of an unstructured CFD solver based on a reconstructed discontinuous Galerkin method for compressible flows

Here, an OpenACC directive-based graphics processing unit (GPU) parallel scheme is presented for solving the compressible Navier–Stokes equations on 3D hybrid unstructured grids with a third-order reconstructed discontinuous Galerkin method. The developed scheme requires the minimum code intrusion and algorithm alteration for upgrading a legacy solver with the GPU computing capability at very little extra effort in programming, which leads to a unified and portable code development strategy. A face coloring algorithm is adopted to eliminate the memory contention because of the threading of internal and boundary face integrals. A number of flow problems are presented to verify the implementation of the developed scheme. Timing measurements were obtained by running the resulting GPU code on one Nvidia Tesla K20c GPU card (Nvidia Corporation, Santa Clara, CA, USA) and compared with those obtained by running the equivalent Message Passing Interface (MPI) parallel CPU code on a compute node (consisting of two AMD Opteron 6128 eight-core CPUs (Advanced Micro Devices, Inc., Sunnyvale, CA, USA)). Speedup factors of up to 24× and 1.6× for the GPU code were achieved with respect to one and 16 CPU cores, respectively. The numerical results indicate that this OpenACC-based parallel scheme is an effective and extensible approach to port unstructured high-order CFD solvers to GPU computing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Implementation and Validation of a Generalized Actuator Disk Parameterization for Wind Turbine Simulations Within the FastEddy Model

ABSTRACT Fast and accurate large‐eddy simulation (LES) of the atmospheric boundary layer plays a crucial role in advancing wind energy research. Long‐duration wind farm studies at turbine‐resolving scales have become increasingly important to understand the intricate interactions between large wind farms and the atmospheric boundary layer. However, the prohibitive computational cost of these turbulence‐ and turbine‐resolving simulations has precluded such modeling to be exercised on a regular basis. To that end, we implement and validate the generalized actuator disk (GAD) model in the computationally efficient, graphics processing unit (GPU)–resident, LES model FastEddy. We perform single‐turbine simulations under three atmospheric stabilities (neutral, unstable, and stable) and compare them against observations from the Scaled Wind Farm Technology (SWiFT) facility and other LES codes from the recent Wakebench turbine wake model benchmark. Our idealized LES results agree well with observed wake velocity deficit and downstream recovery across stability regimes. Turbine response in terms of rotational speed, generated power, torque, and thrust coefficient are well predicted across stability regimes and are consistent with the LES results from the benchmark. The FastEddy simulations are found to be at least two orders of magnitude more efficient than the traditional CPU‐based LES models, opening the door for realistic LES simulations of full wind plants as a viable standard practice.

17 WIND ENERGY↗
DOE OSTI2022

Numerical algorithms for water waves with background flow over obstacles and topography

Abstract We present two accurate and efficient algorithms for solving the incompressible, irrotational Euler equations with a free surface in two dimensions with background flow over a periodic, multiply connected fluid domain that includes stationary obstacles and variable bottom topography. One approach is formulated in terms of the surface velocity potential while the other evolves the vortex sheet strength. Both methods employ layer potentials in the form of periodized Cauchy integrals to compute the normal velocity of the free surface, are compatible with arbitrary parameterizations of the free surface and boundaries, and allow for circulation around each obstacle, which leads to multiple-valued velocity potentials but single-valued stream functions. We prove that the resulting second-kind Fredholm integral equations are invertible, possibly after a physically motivated finite-rank correction. In an angle-arclength setting, we show how to avoid curve reconstruction errors that are incompatible with spatial periodicity. We use the proposed methods to study gravity-capillary waves generated by flow around several elliptical obstacles above a flat or variable bottom boundary. In each case, the free surface eventually self-intersects in a splash singularity or collides with a boundary. We also show how to evaluate the velocity and pressure with spectral accuracy throughout the fluid, including near the free surface and solid boundaries. To assess the accuracy of the time evolution, we monitor energy conservation and the decay of Fourier modes and compare the numerical results of the two methods to each other. We implement several solvers for the discretized linear systems and compare their performance. The fastest approach employs a graphics processing unit (GPU) to construct the matrices and carry out iterations of the generalized minimal residual method (GMRES).

Ambrose, David M.↗
DOE OSTI2020

Toward large-scale simulation of residual stress and distortion in wire and arc additive manufacturing

In this study, we aim to advance the structural analysis of wire and arc additive manufacturing (WAAM) by considering the thermomechanical features inherent in direct energy deposition. Simulation approaches including the iterative substructure method (ISM), dynamic mesh refining method (DMRM), and graphics processing unit (GPU) based explicit finite element method (FEM) were developed for accelerating additive manufacturing stress analysis that is very time consuming by conventional numerical methods. ISM and DMRM take advantage of the strong nonlinearity phenomenon near the moving heat source by reducing the global iterations and refining the local mesh, respectively. In addition to the use of GPUs, the explicit FEM is accelerated by a time scaling technique based on the inherent strain concept. The residual stress and distortion of two large builds were analyzed, showing very consistent numerical results and good agreement with experiments. Compared with the commercial software Abaqus, the novel approaches reduced the computational cost substantially without compromising accuracy. The GPU code showed the highest computational efficiency (30~70×), while DMRM and ISM had acceleration factors of 9× and 3×, respectively. Finally, such high-fidelity modeling approaches will be very useful for building up a digital twin of WAAM to reduce development time and cost.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Graphics processing unit accelerated phase field dislocation dynamics: Application to bi-metallic interfaces

We present the first high-performance computing implementation of the meso-scale phase field dislocation dynamics (PFDD) model on a graphics processing unit (GPU)-based platform. The implementation takes advantage of the portable OpenACC standard directive pragmas along with Nvidia's compute unified device architecture (CUDA) fast Fourier transform (FFT) library called CUFFT to execute the FFT computations within the PFDD formulation on the same GPU platform. The overall implementation is termed ACCPFDD-CUFFT. The package is entirely performance portable due to the use of OPENACC-CUDA inter-operability, in which calls to CUDA functions are replaced with the OPENACC data regions for a host central processing unit (CPU) and device (GPU). A comprehensive benchmark study has been conducted, which compares a number of FFT routines, the Numerical Recipes FFT (FOURN), Fastest Fourier Transform in the West (FFTW), and the CUFFT. The last one exploits the advantages of the GPU hardware for FFT calculations. The novel ACCPFDD-CUFFT implementation is verified using the analytical solutions for the stress field around an infinite edge dislocation and subsequently applied to simulate the interaction and motion of dislocations through a bi-phase copper-nickel (Cu–Ni) interface. It is demonstrated that the ACCPFDD-CUFFT implementation on a single TESLA K80 GPU offers a 27.6X speedup relative to the serial version and a 5X speedup relative to the 22-multicore Intel Xeon CPU E5-2699 v4 @ 2.20 GHz version of the code.

97 MATHEMATICS AND COMPUTING↗