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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

A Big Data Analytics Framework for HPC Log Data: Three Case Studies Using the Titan Supercomputer Log

Reliability, availability and serviceability (RAS) logs of high performance computing (HPC) resources, when closely investigated in spatial and temporal dimensions, can provide invaluable information regarding system status, performance, and resource utilization. These data are often generated from multiple logging systems and sensors that cover many components of the system. The analysis of these data for finding persistent temporal and spatial insights faces two main difficulties: the volume of RAS logs makes manual inspection difficult and the unstructured nature and unique properties of log data produced by each subsystem adds another dimension of difficulty in identifying implicit correlation among recorded events. To address these issues, we recently developed a multi-user Big Data analytics framework for HPC log data at Oak Ridge National Laboratory (ORNL). This paper introduces three in-progress data analytics projects that leverage this framework to assess system status, mine event patterns, and study correlations between user applications and system events. We describe the motivation of each project and detail their workflows using three years of log data collected from ORNL's Titan supercomputer.

Park, Byung↗
DOE OSTI2022

Universal Solvent Viscosity Reduction via Hydrogen Bonding Disruptors

Liquid Ion Solutions LLC (DBA RoCo Global) in partnership with Carnegie Mellon University and Carbon Capture Scientific LLC, has performed lab-scale development and evaluation of novel additives that lower the viscosity of water-lean amine solvents for post-combustion carbon dioxide capture. This project focuses on developing additives that minimize the formation of long-range electrostatic and hydrogen bonding (HB) networks, decreasing the solvent viscosity, improving diffusion, and improving the process economics. The project objectives included: 1) performing computer simulation to understand the molecular interactions of the additive molecules in water-lean CO 2 capture solvents, 2) design and synthesis of HB disruptors additives, 3) performance testing with additive molecules on model amine solvents, and 4) demonstration of the effectiveness of the optimized additives in the presence of synthetic flue gas. To meet the abovementioned objectives, the project team utilized a holistic approach that combines molecular simulation, experimental testing, and economic analysis studies. The project team developed ab initio molecular model and then perform computer simulation to develop relationship between hydrogen bonding, viscosity, and performed quantitative analysis of additive on the viscosity of the solvent. The team completed computational comparative study on a range of organic functional groups such as ethers, esters, cyclic carbonates, alkanes, and ammonium salts for their effect on viscosity gaining key insights into molecular interactions and the impact of various functional groups and molecular shapes on viscosity. Assisted with molecular simulation insights, the project team conducted additive synthesis and testing, including a proof-of-concept study, additive screening, optimization, and synthetic flue gas testing. The experimental proof-of-concept study proved that the hydrogen bonding acceptors result in significant decrease of viscosities. Detailed additive screening (exploring various functionalities and molecular structures) has been performed. Several promising additives showed excellent reduction in viscosity (30-41%) at 5% additive loading, and over 50% viscosity reduction at 10% additive loading for the model solvents. The team also performed complex screening studies on additive loadings and mixing effect among additives using the design of experiments. Based on multiple screening experiments, one additive-solvent candidate was down-selected for synthetic flue gas testing. A 100-hour continuous absorption/desorption study was conducted under simulated flue gas using a lab-scale continuous capture and separation system. No degradation (for both solvent and additive) was observed based on the GC results of the solvent samples collected from the continuous study. The team conducted preliminary engineering analyses and cost-benefit analyses to quantify the potential economic benefits of the additive approach for solvent viscosity reduction. Based on the experimental data, CO 2 capture cost savings from the capital and operating cost savings are estimated at $\$$4.7/tonne and $\$$0.3/tonne CO 2 captured, respectively. Considering the additive cost, the net benefit is estimated to be between $\$$4.32~$\$$4.86/tonne CO 2 captured.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2019

Performing optimized collective operations in an irregular subcommunicator of compute nodes in a parallel computer

In a parallel computer, performing optimized collective operations in an irregular subcommunicator of compute nodes may be carried out by: identifying, within the irregular subcommunicator, regular neighborhoods of compute nodes; selecting, for each neighborhood from the compute nodes of the neighborhood, a local root node; assigning each local root node to a node of a neighborhood-wide tree topology; mapping, for each neighborhood, the compute nodes of the neighborhood to a local tree topology having, at its root, the local root node of the neighborhood; and performing a one way, rooted collective operation within the subcommunicator including: performing, in one phase, the collective operation within each neighborhood; and performing, in another phase, the collective operation amongst the local root nodes.

Davis, Kristan D.↗
DOE OSTI2021

Performing optimized collective operations in a irregular subcommunicator of compute nodes in a parallel computer

In a parallel computer, performing optimized collective operations in an irregular subcommunicator of compute nodes may be carried out by: identifying, within the irregular subcommunicator, regular neighborhoods of compute nodes; selecting, for each neighborhood from the compute nodes of the neighborhood, a local root node; assigning each local root node to a node of a neighborhood-wide tree topology; mapping, for each neighborhood, the compute nodes of the neighborhood to a local tree topology having, at its root, the local root node of the neighborhood; and performing a one way, rooted collective operation within the subcommunicator including: performing, in one phase, the collective operation within each neighborhood; and performing, in another phase, the collective operation amongst the local root nodes.

Davis, Kristan Suzanne D.↗
DOE OSTI2023

A Vision for Coupling Operation of US Fusion Facilities with HPC Systems and the Implications for Workflows and Data Management

The operation of large US Department of Energy (DOE) research facilities, like the DIII-D National Fusion Facility, results in the collection of complex multi-dimensional scientific datasets, both experimental and model-generated. In the future, it is envisioned that integrated data analysis coupled with large-scale high performance computing (HPC) simulations will be used to improve experimental planning and operation. Practically, massive data sets from these simulations provide the physics basis for generation of both reduced semi-analytic and machine-learning-based models. Storage of both HPC simulation datasets (generated from US DOE leadership computing facilities) and experimental datasets presents significant challenges. In this paper, we present a vision for a DOE-wide data management workflow that integrates US DOE fusion facilities with leadership computing facilities. Data persistence and long-term availability beyond the length of allocated projects is essential, particularly for verification and recalibration of artificial intelligence and machine learning (AI/ML) models. Because these data sets are often generated and shared among hundreds of users across multiple leadership computing facility centers, they would benefit from cross-platform accessibility, persistent identifiers (e.g. DOI, or digital object identifier), and provenance tracking. Here, the ability to handle different data access patterns suggests that a combination of low cost, high latency (e.g. for storing ML training sets) and high cost, low latency systems (e.g. for real-time, integrated machine control feedback) may be needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

I/O Access Patterns in HPC Applications: A 360-Degree Survey

The high-performance computing I/O stack has been complex due to multiple software layers, the inter-dependencies among these layers, and the different performance tuning options for each layer. In this complex stack, the definition of an “I/O access pattern” has been reappropriated to describe what an application is doing to write or read data from the perspective of different layers of the stack, often comprising a different set of features. It has become common to have to redefine what is meant when discussing a pattern in every new study, as no assumption can be made. This survey aims to propose a baseline taxonomy, harnessing the I/O community’s knowledge over the past 20 years. This definition can serve as a common ground for high-performance computing I/O researchers and developers to apply known I/O tuning strategies and design new strategies for improving I/O performance. We seek to summarize and bring a consensus to the multiple ways to describe a pattern based on common features already used by the community over the years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

A Scaling Study for Incompressible Multispecies Solver in Vertex-CFD

Multispecies incompressible flows occur widely in engineering and environmental applications, such as chemical reactors, fuel cells, ocean mixing, and biomedical systems. However, accurately resolving the complex transport and mixing phenomena associated with multiple interacting species remains computationally challenging, especially for large-scale problems. In this study, we present a robust, high-performance computing--enabled multispecies incompressible Navier–Stokes solver integrated within the Vertex-CFD framework. Our solver employs a fully coupled, implicit, finite element--based formulation that accurately captures the advection, diffusion, and interaction of multiple species in incompressible flows by leveraging the Kokkos library for parallel computing to achieve high computational efficiency. For pressure coupling, the entropically damped artificial compressibility method is utilized. We validated the solver against canonical test cases, including multispecies advection, diffusion, and Bateman systems; the results demonstrate second- and third-order spatial accuracy and consistent convergence. Additionally, we demonstrated the strong and weak scaling study results obtained on the leadership-class high-performance computing system, Frontier at Oak Ridge National Laboratory.

Oz, Furkan [ORNL] (ORCID:0000000265831724)↗
DOE OSTI2024

HPC and Cloud Convergence Beyond Technical Boundaries: Strategies for Economic Sustainability, Standardization, and Data Accessibility

At the IEEE/ACM International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC23), held in Denver, experts discussed the convergence of high-performance computing and cloud computing. Experts explored how this integration could address current scientific computing limitations, enhance computational capabilities, and foster global collaboration while focusing on economic, security, technical, and community challenges and opportunities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Nanoporous Materials Genome Center Final Technical Report

Nanoporous materials (NPMs), including zeolites/zeotypes, metal-organic frameworks (MOFs), covalent organic frameworks, polymers with intrinsic microporosity, and molecular cages, possess enormous potential in diverse areas relevant to the DOE Office of Science Basic Energy Sciences (BES) mission and objectives. The Nanoporous Materials Genome Center (NMGC) has developed exascale-ready software, computational/theoretical chemistry methods, and data-driven science approaches that enable (i) the de-novo design of functional NPMs for chemical separation and catalysis tasks of increasing complexity, (ii) the discovery of the most promising functional NPMs from databases of synthesized and hypothetical adsorbent structures and the optimization of process conditions for specific applications, and (iii) the microscopic-level understanding of the fundamental interactions underlying the function of NPMs including hierarchical architectures, composite materials, responsive frameworks that may undergo phase transitions or post-synthetic modifications, and materials containing defects, partial disorder, or interfaces. A pivotal part of the NMGC project has been a tight collaboration between leading experimental groups for synthesis and characterization of NPMs and of computational groups that allowed for iterative feedback. The NMGC project has resulted in the publication of more than 290 research and review articles including more than 60 publications in high-impact journals and more than 15 journal covers. NMGC publications have already received more than 20,000 citations (with more than 3,000 citations per year in 2021, 2022, and 2023) and contribute to an h-index of more than 72. The NMGC award has supported collaborative research involving 28 research groups and contributed to the training of more than 40 postdocs, more than 60 graduate students, and more than 20 undergraduate students with broad expertise in data-driven science approaches, computational chemistry methods, and high-performance computing, in addition to the skills to thrive in an integrated experimental and computational research environment.

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

PhytoOracle: Scalable, modular phenomics data processing pipelines

As phenomics data volume and dimensionality increase due to advancements in sensor technology, there is an urgent need to develop and implement scalable data processing pipelines. Current phenomics data processing pipelines lack modularity, extensibility, and processing distribution across sensor modalities and phenotyping platforms. To address these challenges, we developed PhytoOracle (PO), a suite of modular, scalable pipelines for processing large volumes of field phenomics RGB, thermal, PSII chlorophyll fluorescence 2D images, and 3D point clouds. PhytoOracle aims to ( i ) improve data processing efficiency; ( ii ) provide an extensible, reproducible computing framework; and ( iii ) enable data fusion of multi-modal phenomics data. PhytoOracle integrates open-source distributed computing frameworks for parallel processing on high-performance computing, cloud, and local computing environments. Each pipeline component is available as a standalone container, providing transferability, extensibility, and reproducibility. The PO pipeline extracts and associates individual plant traits across sensor modalities and collection time points, representing a unique multi-system approach to addressing the genotype-phenotype gap. To date, PO supports lettuce and sorghum phenotypic trait extraction, with a goal of widening the range of supported species in the future. At the maximum number of cores tested in this study (1,024 cores), PO processing times were: 235 minutes for 9,270 RGB images (140.7 GB), 235 minutes for 9,270 thermal images (5.4 GB), and 13 minutes for 39,678 PSII images (86.2 GB). These processing times represent end-to-end processing, from raw data to fully processed numerical phenotypic trait data. Repeatability values of 0.39-0.95 (bounding area), 0.81-0.95 (axis-aligned bounding volume), 0.79-0.94 (oriented bounding volume), 0.83-0.95 (plant height), and 0.81-0.95 (number of points) were observed in Field Scanalyzer data. We also show the ability of PO to process drone data with a repeatability of 0.55-0.95 (bounding area).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Methods, apparatus and system for selective duplication of subtasks

A method for selective duplication of subtasks in a high-performance computing system includes: monitoring a health status of one or more nodes in a high-performance computing system, where one or more subtasks of a parallel task execute on the one or more nodes; identifying one or more nodes as having a likelihood of failure which exceeds a first prescribed threshold; selectively duplicating the one or more subtasks that execute on the one or more nodes having a likelihood of failure which exceeds the first prescribed threshold; and notifying a messaging library that one or more subtasks were duplicated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Methods, apparatus and system for selective duplication of subtasks

A method for selective duplication of subtasks in a high-performance computing system includes: monitoring a health status of one or more nodes in a high-performance computing system, where one or more subtasks of a parallel task execute on the one or more nodes; identifying one or more nodes as having a likelihood of failure which exceeds a first prescribed threshold; selectively duplicating the one or more subtasks that execute on the one or more nodes having a likelihood of failure which exceeds the first prescribed threshold; and notifying a messaging library that one or more subtasks were duplicated.

Andrade Costa, Carlos H.↗
DOE OSTI2019

Recommendations for Improving ASC Data Management

The Advanced Simulation & Computing (ASC) Program started in 1995 and has an essential mission that requires data stewardship for massive amounts of high performance computing data. This report provides general user requirements as determined through interviews of key users, describes the design attributes for high performance computing storage systems, and identifies improvements that would enable users to better manage their data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Can I/O Variability Be Reduced on QoS-Less HPC Storage Systems?

For a production high-performance computing (HPC) system, where storage devices are shared between multiple applications and managed in a best effort manner, I/O contention is often a major problem. In this paper, we propose a balanced messaging-based re-routing in conjunction with throttling at the middleware level. This work tackles two key challenges that have not been fully resolved in the past: whether I/O variability can be reduced on a QoS-less HPC storage system, and how to design a runtime scheduling system that can scale up to a large amount of cores. The proposed scheme uses a two-level messaging system to re-route I/O requests to a less congested storage location so that write performance is improved, while limiting the impact on read by throttling re-routing. An analytical model is derived to guide the setup of optimal throttling factor. We thoroughly analyze the virtual messaging layer overhead and explore whether the in-transit buffering is effective in managing I/O variability. Contrary to the intuition, in-transit buffer cannot completely solve the problem. It can reduce the absolute variability but not the relative variability. The proposed scheme is verified against a synthetic benchmark as well as being used by production applications.

Huang, Dan↗
DOE OSTI2020

Distributed Macroscopic Traffic Simulation with Open Traffic Models

This paper presents OTM-MPI, an extension of the Open Traffic Models platform (OTM) for running macroscopic traffic simulations in high-performance computing environments. OTM-MPI represents the first open-source, distributed-memory, macroscopic simulation model developed for modern high performance parallel machines and large networks. Macroscopic simulations are appropriate for studying regional traffic scenarios when aggregate trends are of interest, rather than individual vehicle traces. They are also appropriate for studying the routing behavior of classes of vehicles, such as app-informed vehicles. The network partitioning was performed with METIS. Inter-process communication was done with MPI (message-passing interface). Results are provided for two networks: one realistic network which was obtained from Open Street Maps for Chattanooga, TN, and another larger synthetic grid network. The software recorded a speedups of 198x using 256 cores for Chattanooga, and 475x with 1,024 cores for the synthetic network.

macro-scopic traffic simulation↗
DOE OSTI2022

Progress in Modeling the 2019 Extended Magnetically Insulated Transmission Line (MITL) and Courtyard Environment Trial at HERMES-III

This report documents the progress made in simulating the HERMES-III Magnetically Insulated Transmission Line (MITL) and courtyard with EMPIRE and ITS. This study focuses on the shots that were taken during the months of June and July of 2019 performed with the new MITL extension. There were a few shots where there was dose mapping of the courtyard, 11132, 11133, 11134, 11135, 11136, and 11146. This report focuses on these shots because there was full data return from the MITL electrical diagnostics and the radiation dose sensors in the courtyard. The comparison starts with improving the processing of the incoming voltage into the EMPIRE simulation from the experiment. The currents are then compared at several location along the MITL. The simulation results of the electrons impacting the anode are shown. The electron impact energy and angle is then handed off to ITS which calculates the dose on the faceplate and locations in the courtyard and they are compared to experimental measurements. ITS also calculates the photons and electrons that are injected into the courtyard, these quantities are then used by EMPIRE to calculated the photon and electron transport in the courtyard. The details for the algorithms used to perform the courtyard simulations are presented as well as qualitative comparisons of the electric field, magnetic field, and the conductivity in the courtyard. Because of the computational burden of these calculations the pressure was reduce in the courtyard to reduce the computational load. The computation performance is presented along with suggestion on how to improve both the computational performance as well as the algorithmic performance. Some of the algorithmic changed would reduce the accuracy of the models and detail comparison of these changes are left for a future study. As well as, list of code improvements there is also a list of suggested experimental improvements to improve the quality of the data return.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

H-AMR: A New GPU-accelerated GRMHD Code for Exascale Computing with 3D Adaptive Mesh Refinement and Local Adaptive Time Stepping

General relativistic magnetohydrodynamic (GRMHD) simulations have revolutionized our understanding of black hole accretion. Here, we present a GPU-accelerated GRMHD code H-AMR with multifaceted optimizations that, collectively, accelerate computation by 2–5 orders of magnitude for a wide range of applications. First, it introduces a spherical grid with 3D adaptive mesh refinement that operates in each of the three dimensions independently. This allows us to circumvent the Courant condition near the polar singularity, which otherwise cripples high-resolution computational performance. Second, we demonstrate that local adaptive time stepping on a logarithmic spherical-polar grid accelerates computation by a factor of ≲10 compared to traditional hierarchical time-stepping approaches. Jointly, these unique features lead to an effective speed of ~10 9 zone cycles per second per node on 5400 NVIDIA V100 GPUs (i.e., 900 nodes of the OLCF Summit supercomputer). We illustrate H-AMR's computational performance by presenting the first GRMHD simulation of a tilted thin accretion disk threaded by a toroidal magnetic field around a rapidly spinning black hole. With an effective resolution of 13,440 × 4608 × 8092 cells and a total of ≲22 billion cells and ~0.65 × 10 8 time steps, it is among the largest astrophysical simulations ever performed. We find that frame dragging by the black hole tears up the disk into two independently precessing subdisks. The innermost subdisk rotation axis intermittently aligns with the black hole spin, demonstrating for the first time that such long-sought alignment is possible in the absence of large-scale poloidal magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗