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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

A nonrecursive order N preconditioned conjugate gradient: Range space formulation of MDOF dynamics

While excellent progress has been made in deriving algorithms that are efficient for certain combinations of system topologies and concurrent multiprocessing hardware, several issues must be resolved to incorporate transient simulation in the control design process for large space structures. Specifically, strategies must be developed that are applicable to systems with numerous degrees of freedom. In addition, the algorithms must have a growth potential in that they must also be amenable to implementation on forthcoming parallel system architectures. For mechanical system simulation, this fact implies that algorithms are required that induce parallelism on a fine scale, suitable for the emerging class of highly parallel processors; and transient simulation methods must be automatically load balancing for a wider collection of system topologies and hardware configurations. These problems are addressed by employing a combination range space/preconditioned conjugate gradient formulation of multi-degree-of-freedom dynamics. The method described has several advantages. In a sequential computing environment, the method has the features that: by employing regular ordering of the system connectivity graph, an extremely efficient preconditioner can be derived from the 'range space metric', as opposed to the system coefficient matrix; because of the effectiveness of the preconditioner, preliminary studies indicate that the method can achieve performance rates that depend linearly upon the number of substructures, hence the title 'Order N'; and the method is non-assembling. Furthermore, the approach is promising as a potential parallel processing algorithm in that the method exhibits a fine parallel granularity suitable for a wide collection of combinations of physical system topologies/computer architectures; and the method is easily load balanced among processors, and does not rely upon system topology to induce parallelism.

Kurdila, Andrew J.↗
DOE OSTI2023

The VTK-m Users' Guide (V.2.0)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1996

Efficient Helicopter Aerodynamic and Aeroacoustic Predictions on Parallel Computers

This paper presents parallel implementations of two codes used in a combined CFD/Kirchhoff methodology to predict the aerodynamics and aeroacoustics properties of helicopters. The rotorcraft Navier-Stokes code, TURNS, computes the aerodynamic flowfield near the helicopter blades and the Kirchhoff acoustics code computes the noise in the far field, using the TURNS solution as input. The overall parallel strategy adds MPI message passing calls to the existing serial codes to allow for communication between processors. As a result, the total code modifications required for parallel execution are relatively small. The biggest bottleneck in running the TURNS code in parallel comes from the LU-SGS algorithm that solves the implicit system of equations. We use a new hybrid domain decomposition implementation of LU-SGS to obtain good parallel performance on the SP-2. TURNS demonstrates excellent parallel speedups for quasi-steady and unsteady three-dimensional calculations of a helicopter blade in forward flight. The execution rate attained by the code on 114 processors is six times faster than the same cases run on one processor of the Cray C-90. The parallel Kirchhoff code also shows excellent parallel speedups and fast execution rates. As a performance demonstration, unsteady acoustic pressures are computed at 1886 far-field observer locations for a sample acoustics problem. The calculation requires over two hundred hours of CPU time on one C-90 processor but takes only a few hours on 80 processors of the SP2. The resultant far-field acoustic field is analyzed with state of-the-art audio and video rendering of the propagating acoustic signals.

Wissink, Andrew M.↗
DOE OSTI2014

Using architecture information and real-time resource state to reduce power consumption and communication costs in parallel applications.

As computer systems grow in both size and complexity, the need for applications and run-time systems to adjust to their dynamic environment also grows. The goal of the RAAMP LDRD was to combine static architecture information and real-time system state with algorithms to conserve power, reduce communication costs, and avoid network contention. We devel- oped new data collection and aggregation tools to extract static hardware information (e.g., node/core hierarchy, network routing) as well as real-time performance data (e.g., CPU uti- lization, power consumption, memory bandwidth saturation, percentage of used bandwidth, number of network stalls). We created application interfaces that allowed this data to be used easily by algorithms. Finally, we demonstrated the benefit of integrating system and application information for two use cases. The first used real-time power consumption and memory bandwidth saturation data to throttle concurrency to save power without increasing application execution time. The second used static or real-time network traffic information to reduce or avoid network congestion by remapping MPI tasks to allocated processors. Results from our work are summarized in this report; more details are available in our publications [2, 6, 14, 16, 22, 29, 38, 44, 51, 54].

Brandt, James M.↗
DOE OSTI2022

A Non-perturbative Approach to Computing Seismic Normal Modes in Rotating Planets

In this work, a continuous Galerkin method based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core using a polynomial filtering eigensolver. The relevant elastic-gravitational system of equations, including the Coriolis force, is subjected to a mixed finite-element method, while self-gravitation is accounted for with the fast multipole method. Our discretization utilizes fully unstructured tetrahedral meshes for both solid and fluid regions. The relevant eigenvalue problem is solved by a combination of several highly parallel and computationally efficient methods. We validate our three-dimensional results in the non-rotating case using analytical results for constant elastic balls, as well as numerical results for an isotropic Earth model from standard “radial” algorithms. We also validate the computations in the rotating case, but only in the slowly-rotating regime where perturbation theory applies, because no other independent algorithms are available in the general case. The algorithm and code are used to compute the point spectra of eigenfrequencies in several Earth and Mars models studying the effects of heterogeneity on a large range of scales.

58 GEOSCIENCES↗
DOE OSTI2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. In this work, we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second order convergence in space, first order convergence in time, and it is straightforward to parallelize. Applications are presented to the advection diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Effective Ion Mobility Calculations for Macromolecules by Scattering off Electron Clouds

Broad commercialization and increasing resolving power of ion mobility spectrometry/mass spectrometry (IMS/MS) platforms has engendered an explosion of IMS applications to structural characterization of gas-phase biomolecules. That has renewed interest in more accurate and rapid ion mobility calculations needed to elicit ion geometries from the measurements. An approach based on scattering off electron density isosurfaces (SEDI) that mirrors the physics of molecular collisions was proven superior to the common methods involving atomic coordinates a decade ago, but has remained impractical for large ions because of extreme computational demands. Here, we accelerate SEDI by up to ~500 times using the fragment molecular orbital (FMO) approach for surface generation and the multiplexed scattering algorithm in conjunction with the new grid extrapolation procedure for cross section evaluations. Parallelization of the code on a supercomputer has produced major further speed gains, allowing SEDI calculations for proteins (defined by over a million surface points) with the precision of <0.1% in one minute. Initial tests reveal the anticipated dependences of mobility on the ion charge state and lower cross sections in view of reduced surface roughness. Present developments are expected to lead to broad application of SEDI in IMS studies of macromolecules, enabling more accurate and reliable structural assignments.

Alexeev, Yuri↗
DOE OSTI2024

Automated Calibration of Parallel and Distributed Computing Simulators: A Case Study

Many parallel and distributed computing research results are obtained in simulation, using simulators that mimic real-world executions on some target system. Each such simulator is configured by picking values for parameters that define the behavior of the underlying simulation models it implements. The main concern for a simulator is accuracy: simulated behaviors should be as close as possible to those observed in the real-world target system. This requires that values for each of the simulator's parameters be carefully picked, or “calibrated,” based on ground-truth real-world executions. Examining the current state of the art shows that simulator calibration, at least in the field of parallel and distributed computing, is often undocumented (and thus perhaps often not performed) and, when documented, is described as a labor-intensive, manual process. In this work we evaluate the benefit of automating simulation calibration using simple algorithms. Specifically, we use a real-world case study from the field of High Energy Physics and compare automated calibration to calibration performed by a domain scientist. Our main finding is that automated calibration is on par with or significantly outperforms the calibration performed by the domain scientist. Furthermore, automated calibration makes it straightforward to operate desirable tradeoffs between simulation accuracy and simulation speed.

Mc donald, Jesse↗
DOE OSTI2014

Scalable Nonlinear Compact Schemes

In this work, we focus on compact schemes resulting in tridiagonal systems of equations, specifically the fifth-order CRWENO scheme. We propose a scalable implementation of the nonlinear compact schemes by implementing a parallel tridiagonal solver based on the partitioning/substructuring approach. We use an iterative solver for the reduced system of equations; however, we solve this system to machine zero accuracy to ensure that no parallelization errors are introduced. It is possible to achieve machine-zero convergence with few iterations because of the diagonal dominance of the system. The number of iterations is specified a priori instead of a norm-based exit criterion, and collective communications are avoided. The overall algorithm thus involves only point-to-point communication between neighboring processors. Our implementation of the tridiagonal solver differs from and avoids the drawbacks of past efforts in the following ways: it introduces no parallelization-related approximations (multiprocessor solutions are exactly identical to uniprocessor ones), it involves minimal communication, the mathematical complexity is similar to that of the Thomas algorithm on a single processor, and it does not require any communication and computation scheduling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

CSRI Summer Proceedings 2021

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia National Laboratories for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researches to learn about problems in computer and computational science at DOE laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, algebraic preconditioners, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, validation and verification methods, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, beyond Moore’s Law computing, exascale computing tools and application design, reduced order and multiscale modeling, parallel input/output, and theoretical computer science. The CSRI Summer Program is organized by CSRI and includes a weekly seminar series and the publication of a summer proceedings.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Toward intelligent flight control

Flight control systems can benefit by being designed to emulate functions of natural intelligence. Intelligent control functions fall in three categories: declarative, procedural, and reflexive. Declarative actions involve decision-making, providing models for system monitoring, goal planning, and system/scenario identification. Procedural actions concern skilled behavior and have parallels in guidance, navigation, and adaptation. Reflexive actions are more-or-less spontaneous and are similar to inner-loop control and estimation. Intelligent flight control systems will contain a hierarchy of expert systems, procedural algorithms, and computational neural networks, each expanding on prior functions to improve mission capability to increase the reliability and safety of flight and to ease pilot workload.

Stengel, Robert F.↗
NASA NTRS1994

A software tool for dataflow graph scheduling

A graph-theoretic design process and software tool is presented for selecting a multiprocessing scheduling solution for a class of computational problems. The problems of interest are those that can be described using a dataflow graph and are intended to be executed repetitively on multiple processors. The dataflow paradigm is very useful in exposing the parallelism inherent in algorithms. It provides a graphical and mathematical model which describes a partial ordering of algorithm tasks based on data precedence.

Jones, Robert L., III↗
NASA NTRS2002

An Efficient Scheme for Updating Sparse Cholesky Factors

Raghavan had earlier developed the software package DCSPACK which can be used for solving sparse linear systems where the coefficient matrix is symmetric and positive definite (this project was not funded by NASA but by agencies such as NSF). DSCPACK-S is the serial code and DSCPACK-P is a parallel implementation suitable for multiprocessors or networks-of-workstations with message passing using MCI. The main algorithm used is the Cholesky factorization of a sparse symmetric positive positive definite matrix A = LL(T). The code can also compute the factorization A = LDL(T). The complexity of the software arises from several factors relating to the sparsity of the matrix A. A sparse N x N matrix A has typically less that cN nonzeroes where c is a small constant. If the matrix were dense, it would have O(N2) nonzeroes. The most complicated part of such sparse Cholesky factorization relates to fill-in, i.e., zeroes in the original matrix that become nonzeroes in the factor L. An efficient implementation depends to a large extent on complex data structures and on techniques from graph theory to reduce, identify, and manage fill. DSCPACK is based on an efficient multifrontal implementation with fill-managing algorithms and implementation arising from earlier research by Raghavan and others. Sparse Cholesky factorization is typically a four step process: (1) ordering to compute a fill-reducing numbering, (2) symbolic factorization to determine the nonzero structure of L, (3) numeric factorization to compute L, and, (4) triangular solution to solve L(T)x = y and Ly = b. The first two steps are symbolic and are performed using the graph of the matrix. The numeric factorization step is of dominant cost and there are several schemes for improving performance by exploiting the nested and dense structure of groups of columns in the factor. The latter are aimed at better utilization of the cache-memory hierarchy on modem processors to prevent cache-misses and provide execution rates (operations/second) that are close to the peak rates for dense matrix computations. Currently, EPISCOPACY is being used in an application at NASA directed by J. Newman and M. James. We propose the implementation of efficient schemes for updating the LL(T) or LDL(T) factors computed in DSCPACK-S to meet the computational requirements of their project. A brief description is provided in the next section.

Raghavan, Padma↗
NASA NTRS2010

Kepler Science Operations Center Architecture

We give an overview of the operational concepts and architecture of the Kepler Science Data Pipeline. Designed, developed, operated, and maintained by the Science Operations Center (SOC) at NASA Ames Research Center, the Kepler Science Data Pipeline is central element of the Kepler Ground Data System. The SOC charter is to analyze stellar photometric data from the Kepler spacecraft and report results to the Kepler Science Office for further analysis. We describe how this is accomplished via the Kepler Science Data Pipeline, including the hardware infrastructure, scientific algorithms, and operational procedures. The SOC consists of an office at Ames Research Center, software development and operations departments, and a data center that hosts the computers required to perform data analysis. We discuss the high-performance, parallel computing software modules of the Kepler Science Data Pipeline that perform transit photometry, pixel-level calibration, systematic error-correction, attitude determination, stellar target management, and instrument characterization. We explain how data processing environments are divided to support operational processing and test needs. We explain the operational timelines for data processing and the data constructs that flow into the Kepler Science Data Pipeline.

Middour, Christopher↗
DOE OSTI2019

Accelerating DCA++ (Dynamical Cluster Approximation) Scientific Application on the Summit supercomputer

Optimizing scientific applications on today’s accelerator-based high performance computing systems can be challenging, especially when multiple GPUs and CPUs with heterogeneous memories and persistent non-volatile memories are present. An example is Summit, an accelerator-based system at the Oak Ridge Leadership Computing Facility (OLCF) that is rated as the world’s fastest supercomputer to-date. New strategies are thus needed to expose the parallelism in legacy applications, while being amenable to efficient mapping to the underlying architecture.In this paper we discuss our experiences and strategies to port a scientific application, DCA++, to Summit. DCA++ is a highperformance research application that solves quantum manybody problems with a cutting edge quantum cluster algorithm, the dynamical cluster approximation.Our strategies aim to synergize the strengths of the different programming models in the code. These include: (a) streamlining the interactions between the CPU threads and the GPUs, (b) implementing computing kernels on the GPUs and decreasing CPU-GPU memory transfers, (c) allowing asynchronous GPU communications, and (d) increasing compute intensity by combining linear algebraic operations.Full-scale production runs using all 4600 Summit nodes attained a peak performance of 73.5 PFLOPS with a mixed precision implementation.We observed a perfect strong and weak scaling for the quantum Monte Carlo solver in DCA++, while encountering about 2× input/output (I/O) and MPI communication overhead on the time-to-solution for the full machine run. Our hardware agnostic optimizations are designed to alleviate the communication and I/O challenges observed, while improving the compute intensity and obtaining optimal performance on a complex, hybrid architecture like Summit.

Balduzzi, Giovanni↗
DOE OSTI2022

Cabana: A Performance Portable Library for Particle-Based Simulations

Particle-based simulations are ubiquitous throughout many fields of computational science and engineering, spanning the atomistic level with molecular dynamics (MD), to mesoscale particle-in-cell (PIC) simulations for solid mechanics, device-scale modeling with PIC methods for plasma physics, and massive N-body cosmology simulations of galaxy structures, with many other methods in between (Hockney & Eastwood, 1989). While these methods use particles to represent significantly different entities with completely different physical models, many low-level details are shared including performant algorithms for short- and/or long-range particle interactions, multi-node particle communication patterns, and other data management tasks such as particle sorting and neighbor list construction. Cabana is a performance portable library for particle-based simulations, developed as part of the Co-Design Center for Particle Applications (CoPA) within the Exascale Computing Project (ECP) (Alexander et al., 2020). The CoPA project and its full development scope, including ECP partner applications, algorithm development, and similar software libraries for quantum MD, is described in (Mniszewski et al., 2021). Cabana uses the Kokkos library for on-node parallelism (Edwards et al., 2014; Trott et al., 2022), enabling simulation on multi-core CPU and GPU architectures, and MPI for GPU-aware, multi-node communication. Cabana provides particle simulation capabilities on almost all current Kokkos backends, including serial execution, OpenMP (including OpenMP-Target for GPUs), CUDA (NVIDIA GPUs), HIP (AMD GPUs), and SYCL (Intel GPUs), providing a clear path for the coming generation of accelerator-based exascale hardware. Cabana builds on Kokkos by providing new particle data structures and particle algorithms resulting in a similar execution policy-based, node-level programming model that is intended to be used in addition to the core Kokkos library within an application. Cabana is designed as an application and physics agnostic, but particle-specific toolkit which can either be used to generate a new application, or to be used as needed in existing applications at various levels of invasiveness including through interfaces that wrap user memory in existing data structures.

97 MATHEMATICS AND COMPUTING↗