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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Modeling of three-dimensional mixing and reacting ducted flows

A computer code based on a finite-element solution algorithm is developed to perform an analytical investigation on the turbulent mixing and reaction of hydrogen jets injected from multiple orifices transverse and parallel to a supersonic airstream. A laser optical cavity flow field was also analyzed to demonstrate the generality of the proposed model. Computational results provide a three-dimensional description of velocity, temperature, and species-concentration fields downstream of injection. Major conclusions are that the analysis has immediate utility in evaluating the mixing effectiveness of transverse H2 injection data since it has been tested in its ability to model this type of data and that turbulent mixing length theory, constant effective Prandtl number, and a Lewis number of unity provide reasonable agreement with transverse H2 injection data downstream of the near-injection region. Efforts are presently being directed toward using the code in modeling laser and scramjet data for a wide range of flow conditions.

Zelazny, S. W.↗
DOE OSTI2024

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid–base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.

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

VTK-m: Visualization for the Exascale Era and Beyond

A recent trend in modern high-performance computing is the increasing use of hybrid architectures, where the vast majority of performance comes from accelerators. Modern accelerators are based on Graphics Processing Units (GPU) that contain many low power cores that in their aggregate provides an extremely high computation rate. Current and future CPU processors are requiring more explicit parallelism as each successive version of the hardware packs in more cores, and technologies like hyperthreading and vector operations require even more parallel processing to leverage each core’s full potential. As an example, the Frontier supercomputer installed at Oak Ridge National Laboratories recently hit a record breaking 1.1 exaflops1 on the LINPACK HPC benchmark [Shoemaker 2022]. The system contains 37632 AMD MI250x GPUs which requires more than half a billion threads to keep the system fully utilized [Khizeran 2022].VTK-m is a toolkit of scientific visualization algorithms for these emerging processor architectures. VTK-m supports the fine-grained concurrency for data analysis and visualization algorithms required to drive extreme scale computing by providing abstract models for data and execution that can be applied to a variety of algorithms across many different processor architectures.

Bolstad, Mark↗
NASA NTRS1990

Reducing Speckle In One-Look SAR Images

Local-adaptive-filter algorithm incorporated into digital processing of synthetic-aperture-radar (SAR) echo data to reduce speckle in resulting imagery. Involves use of image statistics in vicinity of each picture element, in conjunction with original intensity of element, to estimate brightness more nearly proportional to true radar reflectance of corresponding target. Increases ratio of signal to speckle noise without substantial degradation of resolution common to multilook SAR images. Adapts to local variations of statistics within scene, preserving subtle details. Computationally simple. Lends itself to parallel processing of different segments of image, making possible increased throughput.

Nathan, K. S.↗
DOE OSTI2018

Persistent Octrees for Parallel Mesh Refinement Through Non-Volatile Byte-Addressable Memory

We report that octree-based mesh adaptation has enabled simulations of complex physical phenomena. Existing meshing algorithms were proposed with the assumption that computer memory is volatile. Consequently, for failure recovery, the in-core algorithms need to save memory states as snapshots with slow file I/Os. The out-of-core algorithms store octants on disks for persistence. However, neither of them was designed to leverage unique characteristics of non-volatile byte-addressable memory (NVBM). In this paper, we propose a novel data structure Distributed Persistent Merged octree (DPM-octree) for both meshing and in-memory storage of persistent octrees using NVBM. It is a multi-version data structure and can recover from failures using its earlier persistent version stored in NVBM. In addition, we design a feature-directed sampling approach to help dynamically transform the DPM-octree layout for reducing NVBM-induced memory write latency. DPM-octree uses parity trees which are created using erasure coding and stored in NVBM to support low-latency in-memory octant recovery after data loss. DPM-octree has been successfully integrated with Gerris software for simulation of fluid dynamics. Finally, our experimental results with real-world scientific workloads show that DPM-octree scales up to 1.1 billion mesh elements with 1000 processors on the Titan supercomputer.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2001

Computation of Coupled Thermal-Fluid Problems in Distributed Memory Environment

The thermal-fluid coupling problems are very important to aerospace and engineering applications. Instead of analyzing heat transfer and fluid flow separately, this study merged two well-accepted engineering solution methods, SINDA for thermal analysis and FDNS for fluid flow simulation, into a unified multi-disciplinary thermal fluid prediction method. A fully conservative patched grid interface algorithm for arbitrary two-dimensional and three-dimensional geometry has been developed. The state-of-the-art parallel computing concept was used to couple SINDA and FDNS for the communication of boundary conditions through PVM (Parallel Virtual Machine) libraries. Therefore, the thermal analysis performed by SINDA and the fluid flow calculated by FDNS are fully coupled to obtain steady state or transient solutions. The natural convection between two thick-walled eccentric tubes was calculated and the predicted results match the experiment data perfectly. A 3-D rocket engine model and a real 3-D SSME geometry were used to test the current model, and the reasonable temperature field was obtained.

Wei, H.↗
DOE OSTI2017

Reproducibility and Variability of I/O Performance on BG/Q: Lessons Learned from a Data Aggregation Algorithm

Reading and writing data efficiently from different tiers of storage is necessary for most scientific simulations to achieve good performance at scale. Many software solutions have been developed to decrease the I/O bottleneck. One wellknown strategy, in the context of collective I/O operations, is the two-phase I/O scheme. This strategy consists of selecting a subset of processes to aggregate contiguous pieces of data before performing reads/writes. In our previous work, we implemented the two-phase I/O scheme with a MPI-based topology-aware algorithm. Our algorithm showed very good performance at scale compared to the standard I/O libraries such as POSIX I/O and MPI I/O. However, the algorithm had several limitations hindering a satisfying reproducibility of our experiments. In this paper, we extend our work by 1) identifying the obstacles we face to reproduce our experiments and 2) discovering solutions that reduce the unpredictability of our results.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

Prototype architecture for a VLSI level zero processing system

The prototype architecture and implementation of a high-speed level zero processing (LZP) system are discussed. Due to the new processing algorithm and VLSI technology, the prototype LZP system features compact size, low cost, high processing throughput, and easy maintainability and increased reliability. Though extensive control functions have been done by hardware, the programmability of processing tasks makes it possible to adapt the system to different data formats and processing requirements. It is noted that the LZP system can handle up to 8 virtual channels and 24 sources with combined data volume of 15 Gbytes per orbit. For greater demands, multiple LZP systems can be configured in parallel, each called a processing channel and assigned a subset of virtual channels. The telemetry data stream will be steered into different processing channels in accordance with their virtual channel IDs. This super system can cope with a virtually unlimited number of virtual channels and sources. In the near future, it is expected that new disk farms with data rate exceeding 150 Mbps will be available from commercial vendors due to the advance in disk drive technology.

Shi, Jianfei↗
NASA NTRS1998

New Estimates of Hydrological and Oceanic Excitations of Variations of Earth's Rotation, Geocenter and Gravitational Field

Hydrological mass transport in the geophysical fluids of the atmosphere-hydrosphere-solid Earth surface system can excite Earth's rotational variations in both length-of-day and polar motion. These effects can be computed in terms of the hydrological angular momentum by proper integration of global meteorological data. We do so using the 40-year NCEP data and the 18-year NASA GEOS-1 data, where the precipitation and evapotranspiration budgets are computed via the water mass balance of the atmosphere based on Oki et al.'s (1995) algorithm. This hydrological mass redistribution will also cause geocenter motion and changes in Earth's gravitational field, which are similarly computed using the same data sets. Corresponding geodynamic effects due to the oceanic mass transports (i.e. oceanic angular momentum and ocean-induced geocenter/gravity changes) have also been computed in a similar manner. We here compare two independent sets of the result from: (1) non-steric ocean surface topography observations based on Topex/Poseidon, and (2) the model output of the mass field by the Parallel Ocean Climate Model. Finally, the hydrological and the oceanic time series are combined in an effort to better explain the observed non-atmospheric effects. The latter are obtained by subtracting the atmospheric angular momentum from Earth rotation observations, and the atmosphere- induced geocenter/gravity effects from corresponding geodetic observations, both using the above-mentioned atmospheric data sets.

Chao, Benjamin F.↗
NASA NTRS2020

A ROS-based Simulator for Testing the Enhanced Autonomous Navigation of the Mars 2020 Rover

In order to achieve the ambitious objectives of the Mars 2020 (M2020) mission, in particular the ability to autonomously traverse more challenging terrains more efficiently, new surface mobility software was developed for Enhanced Navigation (ENav). That decision was made early in the project, before most of the new surface flight software (FSW) existed, which created a need for a separate framework where the new navigation algorithms could be quickly prototyped and tested, before more realistic FSW-based testbeds became available. The JPL robotics team chose the Robot Operating System [1] (ROS) as the environment in which to test the new ENav algorithms. This made it possible to write the algorithms in the C language required by the FSW, so they could be directly ported over to the flight module later on, while leveraging all the C++ libraries and tools provided by ROS for simulation and testing. The ENav algorithms were developed as a separate C library, and stubs were used to replace any FSW-specific code, such as Event Reporting (EVRs) and data products (DPs). A ROS simulator was developed to generate a rich set of varied 3D terrains representative of the candidate Mars landing sites and simulate the physics of the rover motion, the point cloud perceived by the rover’s stereo vision system, and the new thinking-while-driving (TWD) navigation logic which directs the rover to drive autonomously to user-specified waypoints. To simulate the rover motion and perception, a ROS node was developed that uses a software library called HyperDrive Sim (HDSim), which is a wrapper for the Rover Sequencing and Visualization Program [2] (RSVP). That library provides roverterrain settling, realistic slip modelling, and camera rendering capability based on the rover’s NavCam machine vision models. To simulate the navigation logic, a ROS node was created that initializes and runs the ENav algorithms in a way that mimics the FSW execution, while also providing the capability to load and replay data products, including re-running the recorded inputs through the ENav algorithms for testing. An engineering Graphical User Interface (GUI) was also developed to visualize various elements, such as the rover pose during the drive, the simulated and perceived terrain, the selected local and global paths to the goal, the evaluated candidate paths and the reasons why they were rejected, the keep-in and keep-out zones (KIOZs), etc. Finally, an advanced Monte Carlo (MC) framework that can run many simulations in parallel on the Cloud and automatically generate reports that capture the key ENav performance metrics was developed to evaluate the system in a statisticallymeaningful way. This paper provides an overview of the ROSbased simulator used for testing the M2020 ENav algorithms.

Toupet, Olivier↗
DOE OSTI2021

Implementing a neural network interatomic model with performance portability for emerging exascale architectures

The two main thrusts of computational science are increasingly accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g. neural network potentials, and novel hardware architectures, e.g. GPUs. Current implementations of neural network potentials are orders of magnitude slower than traditional interatomic models and while looming exascale computing offers the ability to run large, accurate simulations with these models, achieving portable performance for MD with new and varied exascale hardware requires rethinking traditional algorithms, using novel data structures, and library solutions. We re-implement a neural network interatomic model in CabanaMD, an MD proxy application, built on libraries developed for performance portability. Our implementation shows significantly improved thread scaling in this complex kernel as compared to a current LAMMPS implementation, across both strong and weak scaling. Our single-source solution enables simulations up to 20 million atoms on a single CPU node and 4 million atoms with improved performance on a single GPU. Furthermore, we also explore parallelism and data layout choices (using flexible data structures called AoSoAs) and their effect on performance, seeing up to ~50% and ~5% improvements in performance on a GPU by choosing the right level of parallelism and data layout respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Transforming microseismic clouds into near real-time visualization of the growing hydraulic fracture

SUMMARY Microseismic observations during unconventional reservoir stimulation are typically seen as a proxy for clusters of hydraulic fractures and the extent of the stimulated reservoir. Such straightforward interpretation is often misleading and fails to provide a physically reasonable image of the fracturing process. This paper demonstrates the application of a physics-based machine learning algorithm which enables a rapid and accurate fracture mapping from the microseismic data. Our training and validation data set relies on a history-matched geomechanical modelling workflow implemented in GEOS software for the Hydraulic Fracturing Test Site 1 (HFTS-1) project. For this study we augmented the simulated fracture growth through geostatistical modelling of induced seismicity, so that the synthetic microseismic catalogue matches the main statistical properties of the field observations. We formulated the problem of mapping the actual fracture in the clutter of events to parallel common video segmentation workflows: several past video frames (microseismic density snapshots) are passed through a deep convolutional network to classify whether a given voxel is associated with a fracture or intact rock. We found that for accurate fracture mapping, the network’s input and architecture must be augmented to incorporate the fluid injection parameters (pressure, rate, concentration of proppant, and location of the perforation within the cluster). The error rate for the network reached as little as 10 per cent of the fracture area, while a conventional microseismic interpretation approach yielded ∼300 per cent. Our approach also yields must faster predictions than conventional methods (minutes instead of weeks), and could enable engineers to make rapid decisions regarding engineering parameters (pumping rate, viscosity) in real time during stimulation.

58 GEOSCIENCES↗
DOE OSTI2022

Towards Superior Software Portability with SHAD and HPX C++ Libraries

As hardware architectures and software stacks complexity grows, development productivity, performance and software portability, quickly evolve from desirable features to actual needs. SHAD, the Scalable High-performance Algorithms and Data-structures C++ library is designed to mitigate these issues: it provides general purpose building blocks as well as high-level custom utilities, and offers a shared-memory programming abstraction which facilitates the programming of complex systems, scaling up to High Performance Computing clusters. SHAD’s portability is achieved through an abstract runtime interface, which decouples the upper layers of the library and hides the low level details of the underlying architecture. This layer enables SHAD to interface with different runtime/threading systems, e.g. Intel TBB and Global Memory and Threading (GMT). However, current backends targeting distributed systems, rely on a centralized controller which may possibly limit scalability up to hundreds of nodes and creates a network hot spot due to all to one communication for synchronization, and possibly resulting in degraded performance at high process counts. In this research, we explore HPX, the C++ standard library for parallelism and concurrency, as an additional backend in support of the SHAD library, and present the methodologies in support of local and remote task executions in SHAD with respect to HPX. Finally, we evaluate the proposed system by comparing against existing backends of SHAD and analyzing their performance on C++ Standard Template Library algorithms.

Wu, Nanmiao↗
NASA NTRS1990

An upwind-biased, point-implicit relaxation algorithm for viscous, compressible perfect-gas flows

An upwind-biased, point-implicit relaxation algorithm for obtaining the numerical solution to the governing equations for three-dimensional, viscous, compressible, perfect-gas flows is described. The algorithm is derived using a finite-volume formulation in which the inviscid components of flux across cell walls are described with Roe's averaging and Harten's entropy fix with second-order corrections based on Yee's Symmetric Total Variation Diminishing scheme. Viscous terms are discretized using central differences. The relaxation strategy is well suited for computers employing either vector or parallel architectures. It is also well suited to the numerical solution of the governing equations on unstructured grids. Because of the point-implicit relaxation strategy, the algorithm remains stable at large Courant numbers without the necessity of solving large, block tri-diagonal systems. Convergence rates and grid refinement studies are conducted for Mach 5 flow through an inlet with a 10 deg compression ramp and Mach 14 flow over a 15 deg ramp. Predictions for pressure distributions, surface heating, and aerodynamics coefficients compare well with experiment data for Mach 10 flow over a blunt body.

Gnoffo, Peter A.↗
DOE OSTI2021

Calibration of elastoplastic constitutive model parameters from full-field data with automatic differentiation-based sensitivities

Here, we present a framework for calibration of parameters in elastoplastic constitutive models that is based on the use of automatic differentiation (AD). The model calibration problem is posed as a partial differential equation-constrained optimization problem where a finite element (FE) model of the coupled equilibrium equation and constitutive model evolution equations serves as the constraint. The objective function quantifies the mismatch between the displacement predicted by the FE model and full-field digital image correlation data, and the optimization problem is solved using gradient-based optimization algorithms. Forward and adjoint sensitivities are used to compute the gradient at considerably less cost than its calculation from finite difference approximations. Through the use of AD, we need only to write the constraints in terms of AD objects, where all of the derivatives required for the forward and inverse problems are obtained by appropriately seeding and evaluating these quantities. We present three numerical examples that verify the correctness of the gradient, demonstrate the AD approach's parallel computation capabilities via application to a large-scale FE model, and highlight the formulation's ease of extensibility to other classes of constitutive models.

42 ENGINEERING↗
DOE OSTI2020

Multigrid-Reduction-in-Time for the Rotating Shallow Water Equations

We consider multilevel time-parallel methods for the numerical solution of the rotating shallow water equations. In particular, the multigrid-reduction-in-time (MGRIT) algorithm is used for the parallel time integration. An asymptotic model is used at the coarse levels while the full model is employed at the finer levels. The asymptotic model is well-suited for highly oscillatory partial differential equations like the rotating shallow water equations because it can accurately and stably take the required large time-steps on coarse levels. Our work exploits the flexibility of the MGRIT algorithm in terms of the number of levels and relaxation schemes to show some computational benefits, especially with respect to FCF-relaxation and data reuse.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2005

A Parallel Processing Algorithm for Remote Sensing Classification

A current thread in parallel computation is the use of cluster computers created by networking a few to thousands of commodity general-purpose workstation-level commuters using the Linux operating system. For example on the Medusa cluster at NASA/GSFC, this provides for super computing performance, 130 G(sub flops) (Linpack Benchmark) at moderate cost, $370K. However, to be useful for scientific computing in the area of Earth science, issues of ease of programming, access to existing scientific libraries, and portability of existing code need to be considered. In this paper, I address these issues in the context of tools for rendering earth science remote sensing data into useful products. In particular, I focus on a problem that can be decomposed into a set of independent tasks, which on a serial computer would be performed sequentially, but with a cluster computer can be performed in parallel, giving an obvious speedup. To make the ideas concrete, I consider the problem of classifying hyperspectral imagery where some ground truth is available to train the classifier. In particular I will use the Support Vector Machine (SVM) approach as applied to hyperspectral imagery. The approach will be to introduce notions about parallel computation and then to restrict the development to the SVM problem. Pseudocode (an outline of the computation) will be described and then details specific to the implementation will be given. Then timing results will be reported to show what speedups are possible using parallel computation. The paper will close with a discussion of the results.

Gualtieri, J. Anthony↗