Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “GPU accelerated computing”

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

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

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

SPEL: Software tool for Porting E3SM Land Model with OpenACC in a Function Unit Test Framework

Most high-end computers adopt hybrid architecture, porting a large-scale scientific code onto accelerators is necessary. The paper presents a generic method for porting large-scale scientific code onto accelerators using compiler directives within a modularized function unit test platform. We have implemented the method and designed a software tool (SPEL) to port the E3SM Land Model (ELM) onto the GPUs in the Summit computer. SPEL automatically generates GPU-ready test modules for all ELM functions, such as CanopyFlux, SoilTemperature, and EcosystemDynamics. SPEL breaks the ELM into a collection of standalone unit test programs for easy code verification and further performance improvement. We further optimize several ELM test modules with advanced techniques, including memory reduction, reconstructed parallel loops, and asynchronous GPU kernel launch. We hope our study will inspire new toolkit developments that expedite large-scale scientific code porting with compiler directives.

Schwartz, Peter↗
DOE OSTI2021

Accelerating Scientific Applications With SambaNova Reconfigurable Dataflow Architecture

Here, our exploratory work finds that the SambaNova Reconfigurable Dataflow Architecture (RDA) along with the SambaFlow software stack provides for an attractive system and solution to accelerate AI for science workloads. We have observed the efficacy of using the system with a diverse set of science applications and reasoned their suitability for performance gains over traditional hardware. As the Data-Scale system provides for a very large memory capacity, the system can be used to train models that typically do not fit in a GPU. The architecture also provides for deeper integration with upcoming supercomputers at the Argonne Leadership Computing Facility (ALCF), a US Department of Energy Office of Science user facility, to help advance science insights.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Revisiting Huffman Coding: Toward Extreme Performance on Modern GPU Architectures

Today's high-performance computing (HPC) applications are producing vast volumes of data, which are challenging to store and transfer efficiently during the execution, such that data compression is becoming a critical technique to mitigate the storage burden and data movement cost. Huffman coding is arguably the most efficient Entropy coding algorithm in information theory, such that it could be found as a fundamental step in many modern compression algorithms such as DEFLATE. On the other hand, today's HPC applications are more and more relying on the accelerators such as GPU on supercomputers, while Huffman encoding suffers from low throughput on GPUs, resulting in a significant bottleneck in the entire data processing. In this paper, we propose and implement an efficient Huffman encoding approach based on modern GPU architectures, which addresses two key challenges: (1) how to parallelize the entire Huffman encoding algorithm, including codebook construction, and (2) how to fully utilize the high memory-bandwidth feature of modern GPU architectures. The detailed contribution is fourfold. (1) We develop an efficient parallel codebook construction on GPUs that scales effectively with the number of input symbols. (2) We propose a novel reduction based encoding scheme that can efficiently merge the codewords on GPUs. (3) We optimize the overall GPU performance by leveraging the state-of-the-art CUDA APIs such as Cooperative Groups. (4) We evaluate our Huffman encoder thoroughly using six real-world application datasets on two advanced GPUs and compare with our implemented multi-threaded Huffman encoder. Experiments show that our solution can improve the encoding throughput by up to 5.0x and 6.8x on NVIDIA RTX 5000 and V100, respectively, over the state-of-the-art GPU Huffman encoder, and by up to 3.3x over the multi-thread encoder on two 28-core Xeon Platinum 8280 CPUs.

Tian, Jiannan↗
DOE OSTI2021

Revisiting Huffman Coding: Toward Extreme Performance on Modern GPU Architectures

Today's high-performance computing (HPC) applications are producing vast volumes of data, which are challenging to store and transfer efficiently during the execution, such that data compression is becoming a critical technique to mitigate the storage burden and data movement cost. Huffman coding is arguably the most efficient Entropy coding algorithm in information theory, such that it could be found as a fundamental step in many modern compression algorithms such as DEFLATE. On the other hand, today's HPC applications are more and more relying on the accelerators such as GPU on supercomputers, while Huffman encoding suffers from low throughput on GPUs, resulting in a significant bottleneck in the entire data processing. In this paper, we propose and implement an efficient Huffman encoding approach based on modern GPU architectures, which addresses two key challenges: (1) how to parallelize the entire Huffman encoding algorithm, including codebook construction, and (2) how to fully utilize the high memory-bandwidth feature of modern GPU architectures. The detailed contribution is fourfold. (1) We develop an efficient parallel codebook construction on GPUs that scales effectively with the number of input symbols. (2) We propose a novel reduction based encoding scheme that can efficiently merge the codewords on GPUs. (3) We optimize the overall GPU performance by leveraging the state-of-the-art CUDA APIs such as Cooperative Groups. (4) We evaluate our Huffman encoder thoroughly using six real-world application datasets on two advanced GPUs and compare with our implemented multithreaded Huffman encoder. Experiments show that our solution can improve the encoding throughput by up to 5.0× and 6.8× on NVIDIA RTX 5000 and V100, respectively, over the state-of-the-art GPU Huffman encoder, and by up to 3.3× over the multithread encoder on two 28-core Xeon Platinum 8280 CPUs.

Tian, Jiannan↗
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 OSTI2024

Formulation, Implementation and Validation of a 1D Boundary Layer Inflow Scheme for the QUIC Modeling System

Recent studies have highlighted the importance of accurate meteorological conditions for urban transport and dispersion calculations. In this work, we present a novel scheme to compute the meteorological input in the Quick Urban & Industrial Complex () diagnostic urban wind solver to improve the characterization of upstream wind veer and shear in the Atmospheric Boundary Layer (ABL). The new formulation is based on a coupled set of Ordinary Differential Equations (ODEs) derived from the Reynolds Averaged Navier–Stokes (RANS) equations, and is fast to compute. Building upon recent progress in modeling the idealized ABL, we include effects from surface roughness, turbulent stress, Coriolis force, buoyancy and baroclinicity. We verify the performance of the new scheme with canonical Large Eddy Simulation (LES) tests with the GPU-accelerated FastEddy"Equation missing" solver in neutral, stable, unstable and baroclinic conditions with different surface roughness. Furthermore, we evaluate QUIC calculations with and without the new inflow scheme with real data from the Urban Threat Dispersion (UTD) field experiment, which includes Lidar-based wind measurements as well as concentration observations from multiple outdoor releases of a non-reactive tracer in downtown New York City. Compared to previous inflow capabilities that were limited to a constant wind direction with height, we show that the new scheme can model wind veer in the ABL and enhance the prediction of the surface cross-isobaric angle, improving evaluation statistics of simulated concentrations paired in time and space with UTD measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer

Molecular simulation is an important tool for nu- merous efforts in physics, chemistry, and the biological sciences. Simulating molecular dynamics requires extremely rapid cal- culations to enable sufficient sampling of simulated temporal molecular processes. The Hewlett Packard Enterprise (HPE) Cray EX Frontier supercomputer installed at the Oak Ridge Leadership Computing Facility (OLCF) will provide an exascale resource for open science, and will feature graphics processing units (GPUs) from Advanced Micro Devices (AMD). The future LUMI supercomputer in Finland will be based on an HPE Cray EX platform as well. Here we test the ports of several widely used molecular dynamics packages that have each made substantial use of acceleration with NVIDIA GPUs, on Spock, the early Cray pre-Frontier testbed system at the OLCF which employs AMD GPUs. These programs are used extensively in industry for pharmaceutical and materials research, as well as academia, and are also frequently deployed on high-performance computing (HPC) systems, including national leadership HPC resources. We find that in general, performance is competitive and installation is straightforward, even at these early stages in a new GPU ecosystem. Our experiences point to an expanding arena for GPU vendors in HPC for molecular simulation.

Sedova, Ada↗
DOE OSTI2025

Geometric GNNs for charged particle tracking at GlueX

Nuclear physics experiments are aimed at uncovering the fundamental building blocks of matter. The experiments involve high-energy collisions that produce complex events with many particle trajectories. Tracking charged particles resulting from collisions in the presence of a strong magnetic field is critical to enable the reconstruction of particle trajectories and precise determination of interactions. It is traditionally achieved through combinatorial approaches that scale worse than linearly as the number of hits grows. Since particle hit data naturally form a point cloud and can be structured as graphs, graph neural networks (GNNs) emerge as an intuitive and effective choice for this task. In this study, we evaluate the GNN model for track finding on the data from the GlueX experiment at Jefferson Lab. We use simulation data to train the model and test on both simulation and real GlueX measurements. We demonstrate that GNN-based track finding outperforms the currently used traditional method at GlueX in terms of segment-based efficiency at a fixed purity while providing faster inferences. We show that the GNN model can achieve significant speedup by processing multiple events in batches, which exploits the parallel computation capability of graphical processing units (GPUs). Finally, we compare the GNN implementation on GPU and field-programmable gate array and describe the trade-off.

batched GNN pipeline↗
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 OSTI2025

Advanced Computing Annual Report 2024

In fiscal year (FY) 2024, the National Renewable Energy Laboratory (NREL) took a major leap forward with the completed full buildout of Kestrel, the Office of Energy Efficiency and Renewable Energy's newest high-performance computing (HPC) system. Kestrel is already supporting science across the portfolio, bringing roughly 44 petaflops of computing power, which is more than five times the capacity of our previous supercomputer, Eagle. By delivering greater GPU capacity, Kestrel enables faster progress in artificial intelligence (AI) and opens new avenues in energy research - from defining long-term planning scenarios to accommodate a growing power system to material discovery to improving energy efficiency in photovoltaics (PV). Across the portfolio, research is being accelerated by Kestrel's impressive power. During FY24, 427 projects and more than 700 researchers used NREL's HPC, supporting the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy across 13 funding areas. Through these collaborations, researchers produced more than 450 technical outputs, including 195 articles in peer-reviewed publications, pushing the boundaries of science and engineering. This year's report features new sections spotlighting the expanding roles of Artificial Intelligence and Accelerated Computing. We also introduce an early career section to celebrate the accomplishments of our up-and-coming researchers, whose pioneering work is shaping the future of energy. We hope you enjoy the new insights and discoveries highlighted in these pages.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Distributed Optimization for Nonrigid Nano-Tomography

Resolution level and reconstruction quality in nano-computed tomography (nano-CT) are in part limited by the stability of microscopes, because the magnitude of mechanical vibrations during scanning becomes comparable to the imaging resolution, and the ability of the samples to resist radiation induced deformations during data acquisition. In such cases, there is no incentive in recovering the sample state at different time steps like in time-resolved reconstruction methods, but instead the goal is to retrieve a single reconstruction at the highest possible spatial resolution and without any imaging artifacts. Here we propose a distributed optimization solver for tomographic imaging of samples at the nanoscale. Our approach solves the tomography problem jointly with projection data alignment, nonrigid sample deformation correction, and regularization. Projection data consistency is regulated by dense optical flow estimated by Farneback's algorithm, leading to sharp sample reconstructions with less artifacts. Synthetic data tests show robustness of the method to Poisson and low-frequency background noise. We accelerated the solver on multi-GPU systems and validated the method on three nano-imaging experimental data sets.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine learning accelerated discrete element modeling of granular flows

Granular flows are widely encountered in many industrial processes and natural phenomena. Discrete Element Modeling (DEM) is a useful tool for understanding and troubleshooting devices, which handle granular materials. However, its applicability is significantly limited by the huge computational cost associated with detecting and computing collisions. In this research, the computation speed of DEM was accelerated by orders of magnitude using a convolutional neural network to replace the direct calculation of particle-particle and particle-boundary collisions. The MFiX software was used to generate the training and testing dataset. Additionally, a GPU accelerated TensorFlow model was used to train the neural network and test the results. The model fluctuations caused by different training steps were reduced with a multi-scale loss function. The accuracy was improved with more frames within one training step. The modeling of a rotating drum and a hopper demonstrated the accuracy and efficiency of this machine learning accelerated DEM in the simulation of granular flows.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

NASA GPU Hackathon Yields Significant Code Improvements

The NASA GPU Hackathon 2020 brought together application developers and computer experts to help get important NASA applications running effectively on graphics processing unit (GPU) nodes. Nine teams of application developers participated in this virtual event, a major impetus for teams to modernize codes of interest for NASA missions to CPU nodes containing GPU accelerators, with a focus on hands-on problem solving. The photo in Figure1 shows 30 of the more than50 participants. The HECC project and NVIDIA jointly organized the event, and HECC provided five Pleiades nodes each with 4 V100 GPUs for teams to use. The virtual event, which took place over four days from September 28–October 7, 2020, used Microsoft Teams and Slack as collaboration tools. Each team consisted of three to six members from NASA Centers and supporting organizations. The teams were paired with one to two mentors from industry, government, and academia. The experience levels of the teams ranged from being GPU novices to advanced CUDA programming experts. OpenACC and the emerging Kokkos API were used in addition to CUDA for GPU programming. During the event, which focused on accelerating AeroSciences and CFD applications, most teams achieved considerable performance improvements on both GPUs and CPUs. For example, a team with no GPU experience completed a first port of a time-critical loop to a GPU. Another team of expert CUDA programmers were able to restructure their algorithm, yielding a factor of five speed-up. And another team sped up some of their CUDA kernels by a factor of 20, which directly translated into their production code. This article highlights some of the many successes resulting from the event.

HECC↗
DOE OSTI2024

LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

A portable and performant graphics processing unit (GPU)-accelerated library for electron repulsion integral (ERI) evaluation, named LibERI, has been developed and implemented via directive-based (e.g., OpenMP and OpenACC) and standard language parallelism (e.g., Fortran DO CONCURRENT). Offloaded ERIs consist of integrals over low and high contraction s, p, and d functions using the rotated-axis and Rys quadrature methods. GPU codes are factorized based on previous developments with two layers of integral screening and quartet presorting. In this work, the density screening is moved to the GPU to enhance the computational efficacy for large molecular systems. Here, the L-shells in the Pople basis set are also separated into pure S and P shells to increase the ERI homogeneity and reduce atomic operations and the memory footprint. LibERI is compatible with any quantum chemistry drivers supporting the MolSSI Driver Interface. Benchmark calculations of LibERI interfaced with the GAMESS software package were carried out on various GPU architectures and molecular systems. The results show that the LibERI performance is comparable to other state-of-the-art GPU-accelerated codes (e.g., TeraChem and GMSHPC) and, in some cases, outperforms conventionally developed ERI CUDA kernels (e.g., QUICK) while fully maintaining portability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Iterative methods in GPU-resident linear solvers for nonlinear constrained optimization

Linear solvers are major computational bottlenecks in a wide range of decision support and optimization computations. The challenges become even more pronounced on heterogeneous hardware, where traditional sparse numerical linear algebra methods are often inefficient. For example, methods for solving ill-conditioned linear systems have relied on conditional branching, which degrades performance on hardware accelerators such as graphical processing units (GPUs). To improve the efficiency of solving ill-conditioned systems, our computational strategy separates computations that are efficient on GPUs from those that need to run on traditional central processing units (CPUs). Our strategy maximizes the reuse of expensive CPU computations. Iterative methods, which thus far have not been broadly used for ill-conditioned linear systems, play an important role in our approach. In particular, we extend ideas from Arioli et al., (2007) to implement iterative refinement using inexact LU factors and flexible generalized minimal residual (FGMRES), with the aim of efficient performance on GPUs. In conclusion, we focus on solutions that are effective within broader application contexts, and discuss how early performance tests could be improved to be more predictive of the performance in a realistic environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Optimizing inference of segmentation on high-resolution images in MLExchange

MLExchange is a machine learning (ML) operations platform providing web user-interfaces (UIs) for data visualization and analysis pipelines at synchrotron facilities. Among these UIs is the segmentation app which helps synchrotron users utilize ML algorithms to automatically segment high-resolution scientific images with minimal manual annotation effort. In this work, we share code optimizations that significantly speed up the segmentation inference workflow of large data in short time. By optimizing the sequence of CPU-GPU data transfers and introducing CPU parallelization to key operations, we improve the per-device, per-image frame computational efficiency and observe close to 3×$$\times$$ speedup over the original segmentation inference workflow run time when utilizing a single GPU. Further adaptations enabling multi-GPU inference yield more than 40×$$\times$$ speedup with 100 GPUs compared to the optimized single GPU inference workflow. This acceleration of the segmentation inference workflow will provide MLExchange users with easy access to segmentation results with little wait time.

Lu, Shizhao↗
NASA NTRSDate not supplied

Recent Improvements to the LAURA and HARA Codes

This paper describes recent improvements to the LAURA and HARA codes. LAURA is a CFD code for aerothermodynamics, and HARA evaluates the shock-layer radiation that provides the radiative source term for the flowfield energy equations and radiative heating to a surface. The next release of LAURA and HARA includes a variety of new capabilities. These new capabilities include an automated uncertainty quantification workflow for radiative heat transfer, options for specifying surface roughness and turbulent transition location in the algebraic turbulence models, and improved grid and solution interpolation techniques. Additionally, the computational efficiency of both LAURA and HARA have been improved. Optimization of the MPI communication routines in LAURA are shown to improve the parallel efficiency of the primary flow when running with multiple processes per block, and recent optimization of HARA leverage graphics processing unit (GPU) acceleration in the radiation calculations. Using GPU acceleration of HARA is shown to decrease the cost of the radiation line-of-sight calculation by approximately one order of magnitude for a 10.5 km/s Earth entry simulation.

LAURA HARA CFD 5.6↗