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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease

The rapid increase in computing power, especially with the integration of graphics processing units, has dramatically increased the capabilities of molecular dynamics simulations. To date, these capabilities extend from running very long simulations (tens to hundreds of microseconds) to thousands of short simulations. However, the expansive data generated in these simulations must be made interpretable not only by the investigator who performs them but also by others as well. Here, we demonstrate how integrating learning techniques, such as artificial intelligence, machine learning, and neural networks, into analysis pipelines can reveal the kinetics of Alzheimer's disease (AD) protein aggregation. Finally, we review select AD targets, describe current simulation methods, and introduce learning concepts and their application in AD, highlighting limitations and potential solutions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Small-scale properties from exascale computations of turbulence on a $\mathbf{32\,768^3}$ periodic cube

To study the physics of small-scale properties of homogeneous isotropic turbulence at increasingly high Reynolds numbers, direct numerical simulation results have been obtained for forced isotropic turbulence at Taylor-scale Reynolds number R λ = 2500 on a 32 768 3 three-dimensional periodic domain using a GPU pseudo-spectral code on a 1.1 exaflop GPU supercomputer (Frontier). These simulations employ the multi-resolution independent simulation (MRIS) technique (Yeung & Ravikumar 2020, Phys. Rev. Fluids, vol. 5, 110517) where ensemble averaging is performed over multiple short segments initiated from velocity fields at modest resolution, and subsequently taken to higher resolution in both space and time. Reynolds numbers are increased by reducing the viscosity with the large-scale forcing parameters unchanged. Although MRIS segments at the highest resolution for each Reynolds number last for only a few Kolmogorov time scales, small-scale physics in the dissipation range is well captured – for instance, in the probability density functions and higher moments of the dissipation rate and enstrophy density, which appear to show monotonic trends persisting well beyond the Reynolds number range in prior works in the literature. Attainment of range of length and time scales consistent with classical scaling also reinforces the potential utility of the present high-resolution data for studies of short-time-scale turbulence physics at high Reynolds numbers where full-length simulations spanning many large-eddy time scales are still not accessible. A single snapshot of the 32 768 3 data is publicly available for further analyses via the Johns Hopkins Turbulence Database.

intermittency↗
DOE OSTI2019

Ocean Barrier Layers in the Energy Exascale Earth System Model

Ocean barrier layers (BLs) separate the mixed layer from the top of the thermocline and are able to insulate the mixed layer from entrainment of cold thermocline water. In this work, we provide the first global BL assessment in E3SMv1 and two other Earth system models. Compared to observations, models reproduce the global distributions as semipermanent features in some tropical regions and seasonal features elsewhere. Yet, model BLs are generally too thin in tropical regions and too thick in higher latitudes. BLs' ability to insulate the ocean surface from entrainment of cold thermocline water is most apparent in the tropics. Along these lines, E3SMv1s BL thickness biases most affect entrainment here. Tropical BLT biases appear driven by atmosphere biases, mainly through the effect of precipitation minus evaporation on mixed layer depth. At higher latitudes BL thickness biases are dominated by thermocline depth errors related to ocean circulation and vertical mixing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Chapter 1: Looking Forward: The Promise and Challenge of Exascale Computing

The demand for HFM development and HPC resources for improved predictive modelling capability for wind energy will continue to grow as industry and government seek solutions to (1) mitigate risk and uncertainty of technology development at multimegawatt-turbine scales, (2) address new requirements driving renewable energy deployment and high -penetration scenarios, (3) understand the impacts of multiple gigawatt-scale plant deployments on microclimatology and grid architectures for both land-based and offshore installation, and (4) evolve the systems and processes needed for the dispatch of renewable energy generation on a national scale supporting a mix of power-generation technologies. When considering the cost of developing a new offshore multimegawatt commercial wind turbine product line or the financial risk of a large offshore wind plant deployment, predictive HPC and HFM simulations that incorporate integrated design, cost analysis, and O&M predictions will become an essential part of the early design and development process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Toward exascale whole-device modeling of fusion devices: Porting the GENE gyrokinetic microturbulence code to GPU

GENE solves the five-dimensional gyrokinetic equations to simulate the development and evolution of plasma microturbulence in magnetic fusion devices. The plasma model used is close to first principles and computationally very expensive to solve in the relevant physical regimes. In order to use the emerging computational capabilities to gain new physics insights, several new numerical and computational developments are required. Here, we focus on the fact that it is crucial to efficiently utilize GPUs (graphics processing units) that provide the vast majority of the computational power on such systems. In this paper, we describe the various porting approaches considered and given the constraints of the GENE code and its development model, justify the decisions made, and describe the path taken in porting GENE to GPUs. We introduce a novel library called gtensor that was developed along the way to support the process. Performance results are presented for the ported code, which in a single node of the Summit supercomputer achieves a speed-up of almost 15× compared to running on central processing unit (CPU) only. Typical GPU kernels are memory-bound, achieving about 90% of peak. Our analysis shows that there is still room for improvement if we can refactor/fuse kernels to achieve higher arithmetic intensity. We also performed a weak parallel scalability study, which shows that the code runs well on a massively parallel system, but communication costs start becoming a significant bottleneck.

Germaschewski, K. (ORCID:0000000284956354)↗
DOE OSTI2019

Exascale Deep Learning to Accelerate Cancer Research

Deep learning, through the use of neural networks, has demonstrated remarkable ability to automate many routine tasks when presented with sufficient data for training. The neural network architecture (e.g. number of layers, types of layers, connections between layers, etc.) plays a critical role in determining what, if anything, the neural network is able to learn from the training data. The trend for neural network architectures, especially those trained on ImageNet, has been to grow ever deeper and more complex. The result has been ever increasing accuracy on benchmark datasets with the cost of increased computational demands. In this paper we demonstrate that neural network architectures can be automatically generated, tailored for a specific application, with dual objectives: accuracy of prediction and speed of prediction. Using MENNDL- an HPC-enabled software stack for neural architecture search-we generate a neural network with comparable accuracy to state-of-the-art networks on a cancer pathology dataset that is also 16× faster at inference. The speedup in inference is necessary because of the volume and velocity of cancer pathology data; specifically, the previous state-of-the-art networks are too slow for individual researchers without access to HPC systems to keep pace with the rate of data generation. Our new model enables researchers with modest computational resources to analyze newly generated data faster than it is collected.

Patton, Robert↗
DOE OSTI2018

Coupling Exascale Multiphysics Applications: Methods and Lessons Learned

With the growing computational complexity of science and the complexity of new and emerging hardware, it is time to re-evaluate the traditional monolithic design of computational codes. One new paradigm is constructing larger scientific computational experiments from the coupling of multiple individual scientific applications, each targeting their own physics, characteristic lengths, and/or scales. We present a framework constructed by leveraging capabilities such as in-memory communications, workflow scheduling on HPC resources, and continuous performance monitoring. This code coupling capability is demonstrated by a fusion science scenario, where differences between the plasma at the edges and at the core of a device have different physical descriptions. This infrastructure not only enables the coupling of the physics components, but it also connects in situ or online analysis, compression, and visualization that accelerate the time between a run and the analysis of the science content. Results from runs on Titan and Cori are presented as a demonstration.

Choi, Jong Youl↗