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DOE OSTI2020

On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters

The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software implementations which are capable of leveraging the latest advances in modern high-performance computing (HPC). With recent trends in HPC leading toward increasing reliance on heterogeneous accelerator-based architectures such as graphics processing units (GPU), existing code bases must embrace these architectural advances to maintain the high levels of performance that have come to be expected for these methods. In this work, we purpose a three-level parallelism scheme for the distributed numerical integration of the exchange-correlation (XC) potential in the Gaussian basis set discretization of the Kohn–Sham equations on large computing clusters consisting of multiple GPUs per compute node. In addition, we purpose and demonstrate the efficacy of the use of batched kernels, including batched level-3 BLAS operations, in achieving high levels of performance on the GPU. We demonstrate the performance and scalability of the implementation of the purposed method in the NWChemEx software package by comparing to the existing scalable CPU XC integration in NWChem.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A GPU-based 2D shallow water quality model

In this paper, a 2D shallow water flow solver integrated with a water quality model is presented. The interaction between the main water quality constituents included is based on the Water Quality Analysis Simulation Program. Efficiency is achieved by computing with a combination of a Central Processing Unit (CPU) and a Graphics Processing Unit (GPU) device. This technique is intended to provide robust and accurate simulations with high computation speedups with respect to a single-core CPU in real events. The proposed numerical model is evaluated in cases that include the transport and reaction of water quality components over irregular bed topography and dry–wet fronts, verifying that the numerical solution in these situations conserves the required properties (C-property and positivity). The model can operate in any steady or unsteady form allowing an efficient assessment of the environmental impact of water flows. The field data from an unsteady river reach test case are used to show that the model is capable of predicting the measured temporal distribution of dissolved oxygen and water temperature, proving the robustness and computational efficiency of the model, even in the presence of noisy signals such as wind speed.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2014

GPU Lossless Hyperspectral Data Compression System

Hyperspectral imaging systems onboard aircraft or spacecraft can acquire large amounts of data, putting a strain on limited downlink and storage resources. Onboard data compression can mitigate this problem but may require a system capable of a high throughput. In order to achieve a high throughput with a software compressor, a graphics processing unit (GPU) implementation of a compressor was developed targeting the current state-of-the-art GPUs from NVIDIA(R). The implementation is based on the fast lossless (FL) compression algorithm reported in "Fast Lossless Compression of Multispectral-Image Data" (NPO- 42517), NASA Tech Briefs, Vol. 30, No. 8 (August 2006), page 26, which operates on hyperspectral data and achieves excellent compression performance while having low complexity. The FL compressor uses an adaptive filtering method and achieves state-of-the-art performance in both compression effectiveness and low complexity. The new Consultative Committee for Space Data Systems (CCSDS) Standard for Lossless Multispectral & Hyperspectral image compression (CCSDS 123) is based on the FL compressor. The software makes use of the highly-parallel processing capability of GPUs to achieve a throughput at least six times higher than that of a software implementation running on a single-core CPU. This implementation provides a practical real-time solution for compression of data from airborne hyperspectral instruments.

Aranki, Nazeeh I.↗

DOE OSTI2020

Real-time Electromagnetic Transient Simulation of Multi-Terminal HVDC-AC Grids based on GPU

High-fidelity electromagnetic transient (EMT) simulation plays a critical role in understanding the dynamic behavior and fast transients involved in operation, control, and protection of Multi-Terminal dc (MTdc) grids. Here, this paper proposes a cost-effective high-performance real-time EMT simulation platform for large-scale cross-continental MTdc grids based on graphics processing unit (GPU). The proposed simulation platform: i) assembles detailed EMT models of all components within an MTdc-ac grid into a single platform. This setup provides a complete simulation solution to capture fast transient signals required for high-bandwidth controller design and protection studies without any compromise; ii) implements the first GPU-based simulation architecture and corresponding algorithms for MTdc-ac grids with real-time performance at scales of 1s; iii) is highly-efficient and balances the high utilization of GPU resources and low latency required for the simulation; and iv) outperforms the existing central processing unit (CPU)- or digital signal processor (DSP)/field-programmable gate array (FPGA)-based simulators in terms of its higher scalability on large-scale MTdc-ac grids and superior price-performance ratio on the hardware. Accuracy and performance of the proposed platform are evaluated with respect to the reference results from PSCAD/EMTDC environment.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2015

GPU-based simulation of the two-dimensional unstable structure of gaseous oblique detonations

In this paper, the two-dimensional structure of unstable oblique detonations induced by the wedge from a supersonic combustible gas flow is simulated using the reactive Euler equations with a one-step Arrhenius chemistry model. A wide range of activation energy of the combustible mixture is considered. Computations are performed on the Graphical Processing Unit (GPU) to reduce the simulation runtimes. A large computational domain covered by a uniform mesh with high grid resolution is used to properly capture the development of instabilities and the formation of different transverse wave structures. After the initiation point, where the oblique shock transits into a detonation, an instability begins to manifest and in all cases, the left-running transverse waves first appear, followed by the subsequent emergence of right-running transverse waves forming the dual-head triple point structure. This study shows that for low activation energies, a long computational length must be carefully considered to reveal the unstable surface due to the slow growth rate of the instability. For high activation energies, the flow behind the unstable oblique detonation features the formation of unburnt gas pockets and strong vortex-pressure wave interaction resulting in a chaotic-like vortical structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

DEM Modeling and Validation of Pebble Bed Packing Using Chrono::GPU

Accurate prediction of pebble packing structure is important for pebble bed reactors because the spatial distribution of void fraction directly affects coolant flow, pressure drop, heat transfer, and neutronic behavior. However, experimentally validated DEM studies that directly evaluate local void-fraction structure in reactor-relevant pebble beds remain limited. In this work, the pebble bed experiment conducted at Missouri University of Science and Technology is simulated using the graphics processing unit (GPU)-based discrete element method (DEM) code Chrono::GPU. The study focuses on evaluating the ability of Chrono::GPU to reproduce the packing arrangement and void-fraction distribution of a randomly packed spherical pebble bed. The DEM results are first verified against established radial void-fraction correlations, including the Mueller and Vortmeyer-Schuster models, to assess the predicted bulk porosity, near-wall behavior, and oscillatory packing structure. The simulation is then verified against reference DEM data and validated against gamma-ray computed tomography (CT) experimental data at three axial locations. The Chrono::GPU results reproduce the main features of the experimental packing, including the high void fraction near the wall, the first near-wall trough, and the damped oscillatory radial profile caused by wall-induced ordering. Quantitative comparison with DEM data and the CT-based radial profiles shows good agreement, with mean absolute errors on the order of 0.07 and root-mean-square errors below 0.09 for the averaged profiles. These results demonstrate that Chrono::GPU can accurately capture the void-fraction structure of spherical pebble beds and provides a reliable DEM framework for future pebble bed reactor packing, recycling, and thermal-hydraulic studies.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Parallel beamlet dose calculation via beamlet contexts in a distributed multi‐GPU framework

Purpose Dose calculation is one of the most computationally intensive, yet essential tasks in the treatment planning process. With the recent interest in automatic beam orientation and arc trajectory optimization techniques, there is a great need for more efficient model‐based dose calculation algorithms that can accommodate hundreds to thousands of beam candidates at once. Foundational work has shown the translation of dose calculation algorithms to graphical processing units ( GPU s), lending to remarkable gains in processing efficiency. But these methods provide parallelization of dose for only a single beamlet, serializing the calculation of multiple beamlets and under‐utilizing the potential of modern GPU s. In this paper, the authors propose a framework enabling parallel computation of many beamlet doses using a novel beamlet context transformation and further embed this approach in a scalable network of multi‐ GPU computational nodes. Methods The proposed context‐based transformation separates beamlet‐local density and TERMA into distinct beamlet contexts that independently provide sufficient data for beamlet dose calculation. Beamlet contexts are arranged in a composite context array with dosimetric isolation, and the context array is subjected to a GPU collapsed‐cone convolution superposition procedure, producing the set of beamlet‐specific dose distributions in a single pass. Dose from each context is converted to a sparse representation for efficient storage and retrieval during treatment plan optimization. The context radius is a new parameter permitting flexibility between the speed and fidelity of the dose calculation process. A distributed manager‐worker architecture is constructed around the context‐based GPU dose calculation approach supporting an arbitrary number of worker nodes and resident GPU s. Phantom experiments were executed to verify the accuracy of the context‐based approach compared to Monte Carlo and a reference CPU ‐ CCCS implementation for single beamlets and broad beams composed by addition of beamlets. Dose for representative 4 π beam sets was calculated in lung and prostate cases to compare its efficiency with that of an existing beamlet‐sequential GPU ‐ CCCS implementation. Code profiling was also performed to evaluate the scalability of the framework across many networked GPU s. Results The dosimetric accuracy of the context‐based method displays <1.35% and 2.35% average error from the existing serialized CPU ‐ CCCS algorithm and Monte Carlo simulation for beamlet‐specific PDD s in water and slab phantoms, respectively. The context‐based method demonstrates substantial speedup of up to two orders of magnitude over the beamlet‐sequential GPU ‐ CCCS method in the tested configurations. The context‐based framework demonstrates near linear scaling in the number of distributed compute nodes and GPU s employed, indicating that it is flexible enough to meet the performance requirements of most users by simply increasing the hardware utilization. Conclusions The context‐based approach demonstrates a new expectation of performance for beamlet‐based dose calculation methods. This approach has been successful in accelerating the dose calculation process for very large‐scale treatment planning problems ‐ such as automatic 4 π IMRT beam orientation and VMAT arc trajectory selection, with hundreds of thousands of beamlets ‐ in clinically feasible timeframes. The flexibility of this framework makes it as a strong candidate for use in a variety of other very large‐scale treatment planning tasks and clinical workflows.

Neph, Ryan↗

DOE OSTI2015

TU-AB-303-08: GPU-Based Software Platform for Efficient Image-Guided Adaptive Radiation Therapy

Purpose: In this study, we develop an integrated software platform for adaptive radiation therapy (ART) that combines fast and accurate image registration, segmentation, and dose computation/accumulation methods. Methods: The proposed system consists of three key components; 1) deformable image registration (DIR), 2) automatic segmentation, and 3) dose computation/accumulation. The computationally intensive modules including DIR and dose computation have been implemented on a graphics processing unit (GPU). All required patient-specific data including the planning CT (pCT) with contours, daily cone-beam CTs, and treatment plan are automatically queried and retrieved from their own databases. To improve the accuracy of DIR between pCT and CBCTs, we use the double force demons DIR algorithm in combination with iterative CBCT intensity correction by local intensity histogram matching. Segmentation of daily CBCT is then obtained by propagating contours from the pCT. Daily dose delivered to the patient is computed on the registered pCT by a GPU-accelerated superposition/convolution algorithm. Finally, computed daily doses are accumulated to show the total delivered dose to date. Results: Since the accuracy of DIR critically affects the quality of the other processes, we first evaluated our DIR method on eight head-and-neck cancer cases and compared its performance. Normalized mutual-information (NMI) and normalized cross-correlation (NCC) computed as similarity measures, and our method produced overall NMI of 0.663 and NCC of 0.987, outperforming conventional methods by 3.8% and 1.9%, respectively. Experimental results show that our registration method is more consistent and roust than existing algorithms, and also computationally efficient. Computation time at each fraction took around one minute (30–50 seconds for registration and 15–25 seconds for dose computation). Conclusion: We developed an integrated GPU-accelerated software platform that enables accurate and efficient DIR, auto-segmentation, and dose computation, thus supporting an efficient ART workflow. This work was supported by NIH/NCI under grant R42CA137886.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

GPU-accelerated dislocation dynamics using subcycling time-integration

Discrete dislocation dynamics (DDD) simulations are being increasingly employed to investigate metal plasticity at the mesoscale. However, in spite of its ability to access beyond the length and time limits of atomistic methods, the DDD model is still limited by its high computational cost, with ranges of achievable strains too low and strain rates too high by several orders of magnitude compared with typical experimental conditions. By combining the efficiency of the recently developed subcycling time-integrator with the highly parallel architecture of graphics processing unit (GPU) devices, we developed a DDD model that provides significant acceleration compared to existing implementations. Our GPU-accelerated implementation enables large-scale DDD simulations that can reach relevant levels of strain using a moderate amount of computational resources.

36 MATERIALS SCIENCE↗

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 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 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 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↗