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NASA NTRS2019

AladynPi – Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗

NASA NTRS1987

A research program in advanced information systems

Topics addressed cover: identification of large space structure dynamics; special-purpose architectures for computational fluid dynamics; fault-tolerant processor architectures; data flow techniques; software specification and verification tools; management of software development; software environment for concurrent computing; and parallel algorithms and architectures for the solution of partial differential equations.

Vandervelde, Wallace E.↗

NASA NTRS1989

Parallel Eigenvalue extraction

A new numerical algorithm for the solution of large-order eigenproblems typically encountered in linear elastic finite element systems is presented. The architecture of parallel processing is utilized in the algorithm to achieve increased speed and efficiency of calculations. The algorithm is based on the frontal technique for the solution of linear simultaneous equations and the modified subspace eigenanalysis method for the solution of the eigenproblem. Assembly, elimination and back-substitution of degrees of freedom are performed concurrently, using a number of fronts. All fronts converge to and diverge from a predefined global front during elimination and back-substitution, respectively. In the meantime, reduction of the stiffness and mass matrices required by the modified subspace method can be completed during the convergence/divergence cycle and an estimate of the required eigenpairs obtained. Successive cycles of convergence and divergence are repeated until the desired accuracy of calculations is achieved. The advantages of this new algorithm in parallel computer architecture are discussed.

Akl, Fred A.↗

NASA NTRS1991

Micro- and meso-scale simulations of magnetospheric processes related to the aurora and substorm morphology

The primary methodology during the grant period has been the use of micro or meso-scale simulations to address specific questions concerning magnetospheric processes related to the aurora and substorm morphology. This approach, while useful in providing some answers, has its limitations. Many of the problems relating to the magnetosphere are inherently global and kinetic. Effort during the last year of the grant period has increasingly focused on development of a global-scale hybrid code to model the entire, coupled magnetosheath - magnetosphere - ionosphere system. In particular, numerical procedures for curvilinear coordinate generation and exactly conservative differencing schemes for hybrid codes in curvilinear coordinates have been developed. The new computer algorithms and the massively parallel computer architectures now make this global code a feasible proposition. Support provided by this project has played an important role in laying the groundwork for the eventual development or a global-scale code to model and forecast magnetospheric weather.

Swift, Daniel W.↗

NASA NTRS1995

Computational aeroacoustics on massively parallel computers

A computational fluid dynamics (CFD) technique is employed to solve aeroacoustics problems on massively parallel computers. The algorithm is based on a 4th order accurate central finite difference and 4th order accurate 4-stage Runge-Kutta time integration method that solves the 3-D full Navier-Stokes/Euler equations on a curvilinear coordinate system. The code has been developed to predict noise radiation from ducted fans. A specific application of this code is made here to the oscillating circular piston problem (Workshop Category 4, Problem 2) by solving the full Euler equations with nonreflecting boundary conditions in the axisymmetric mode. The features of the code that apply to this particular problem are described in this paper.

Oezyoeruek, Yusuf↗

NASA NTRS2011

Options for Parallelizing a Planning and Scheduling Algorithm

Space missions have a growing interest in putting multi-core processors onboard spacecraft. For many missions processing power significantly slows operations. We investigate how continual planning and scheduling algorithms can exploit multi-core processing and outline different potential design decisions for a parallelized planning architecture. This organization of choices and challenges helps us with an initial design for parallelizing the CASPER planning system for a mesh multi-core processor. This work extends that presented at another workshop with some preliminary results.

parallel algorithms↗

NASA NTRS1986

Communications oriented programming of parallel iterative solutions of sparse linear systems

Parallel algorithms are developed for a class of scientific computational problems by partitioning the problems into smaller problems which may be solved concurrently. The effectiveness of the resulting parallel solutions is determined by the amount and frequency of communication and synchronization and the extent to which communication can be overlapped with computation. Three different parallel algorithms for solving the same class of problems are presented, and their effectiveness is analyzed from this point of view. The algorithms are programmed using a new programming environment. Run-time statistics and experience obtained from the execution of these programs assist in measuring the effectiveness of these algorithms.

Patrick, M. L.↗

NASA NTRS1992

Parallel computational fluid dynamics - Implementations and results

The present volume on parallel CFD discusses implementations on parallel machines, numerical algorithms for parallel CFD, and performance evaluation and computer science issues. Attention is given to a parallel algorithm for compressible flows through rotor-stator combinations, a massively parallel Euler solver for unstructured grids, a fast scheme to analyze 3D disk airflow on a parallel computer, and a block implicit multigrid solution of the Euler equations. Topics addressed include a 3D ADI algorithm on distributed memory multiprocessors, clustered element-by-element computations for fluid flow, hypercube FFT and the Fourier pseudospectral method, and an investigation of parallel iterative algorithms for CFD. Also discussed are fluid dynamics using interface methods on parallel processors, sorting for particle flow simulation on the connection machine, a large grain mapping method, and efforts toward a Teraflops capability for CFD.

Simon, Horst D.↗

NASA NTRS1993

Computing Flow Transition On Parallel Processors

Parallel algorithm developed on multiple-microprocessor computer. Program initiated to develop computer codes capable of directly simulating and mathematically modeling transition process at mach numbers ranging from subsonic to hypersonic. Parallel computers potentially offer reduction of processing time; processing time inversely proportional to number of available processors.

Bokhari, S.↗

NASA NTRS1973

A parallel variable metric optimization algorithm

An algorithm, designed to exploit the parallel computing or vector streaming (pipeline) capabilities of computers is presented. When p is the degree of parallelism, then one cycle of the parallel variable metric algorithm is defined as follows: first, the function and its gradient are computed in parallel at p different values of the independent variable; then the metric is modified by p rank-one corrections; and finally, a single univariant minimization is carried out in the Newton-like direction. Several properties of this algorithm are established. The convergence of the iterates to the solution is proved for a quadratic functional on a real separable Hilbert space. For a finite-dimensional space the convergence is in one cycle when p equals the dimension of the space. Results of numerical experiments indicate that the new algorithm will exploit parallel or pipeline computing capabilities to effect faster convergence than serial techniques.

Straeter, T. A.↗

NASA NTRS2001

The Computational Complexity, Parallel Scalability, and Performance of Atmospheric Data Assimilation Algorithms

The computational complexity of algorithms for Four Dimensional Data Assimilation (4DDA) at NASA's Data Assimilation Office (DAO) is discussed. In 4DDA, observations are assimilated with the output of a dynamical model to generate best-estimates of the states of the system. It is thus a mapping problem, whereby scattered observations are converted into regular accurate maps of wind, temperature, moisture and other variables. The DAO is developing and using 4DDA algorithms that provide these datasets, or analyses, in support of Earth System Science research. Two large-scale algorithms are discussed. The first approach, the Goddard Earth Observing System Data Assimilation System (GEOS DAS), uses an atmospheric general circulation model (GCM) and an observation-space based analysis system, the Physical-space Statistical Analysis System (PSAS). GEOS DAS is very similar to global meteorological weather forecasting data assimilation systems, but is used at NASA for climate research. Systems of this size typically run at between 1 and 20 gigaflop/s. The second approach, the Kalman filter, uses a more consistent algorithm to determine the forecast error covariance matrix than does GEOS DAS. For atmospheric assimilation, the gridded dynamical fields typically have More than 10(exp 6) variables, therefore the full error covariance matrix may be in excess of a teraword. For the Kalman filter this problem can easily scale to petaflop/s proportions. We discuss the computational complexity of GEOS DAS and our implementation of the Kalman filter. We also discuss and quantify some of the technical issues and limitations in developing efficient, in terms of wall clock time, and scalable parallel implementations of the algorithms.

Lyster, Peter M.↗

NASA NTRS1993

Conjugate-Gradient Algorithms For Dynamics Of Manipulators

Algorithms for serial and parallel computation of forward dynamics of multiple-link robotic manipulators by conjugate-gradient method developed. Parallel algorithms have potential for speedup of computations on multiple linked, specialized processors implemented in very-large-scale integrated circuits. Such processors used to stimulate dynamics, possibly faster than in real time, for purposes of planning and control.

Fijany, Amir↗

NASA NTRS1989

Image segmentation by iterative parallel region growing and splitting

The spatially constrained clustering (SCC) iterative parallel region-growing technique is applied to image analysis. The SCC algorithm is implemented on the massively parallel processor at NASA Goddard. Most previous region-growing approaches have the drawback that the segmentation produced depends on the order in which portions of the image are processed. The ideal solution to this problem (merging only the single most similar pair of spatially adjacent regions in the image in each iteration) becomes impractical except for very small images, even on a massively parallel computer. The SCC algorithm overcomes these problems by performing, in parallel, the best merge within each of a set of local, possibly overlapping, subimages. A region-splitting stage is also incorporated into the algorithm, but experiments show that region splitting generally does not improve segmentation results. The SCC algorithm has been tested on various imagery data, and test results for a Landsat TM image are summarized.

Tilton, James C.↗

NASA NTRS1990

Artificial Intelligence (AI) Based Tactical Guidance for Fighter Aircraft

A research program investigating the use of Artificial Intelligence (AI) techniques to aid in the development of a Tactical Decision Generator (TDG) for Within Visual Range (WVR) air combat engagements is discussed. The application of AI programming and problem solving methods in the development and implementation of the Computerized Logic For Air-to-Air Warfare Simulations (CLAWS), a second generation TDG, is presented. The Knowledge-Based Systems used by CLAWS to aid in the tactical decision-making process are outlined in detail, and the results of tests to evaluate the performance of CLAWS versus a baseline TDG developed in FORTRAN to run in real-time in the Langley Differential Maneuvering Simulator (DMS), are presented. To date, these test results have shown significant performance gains with respect to the TDG baseline in one-versus-one air combat engagements, and the AI-based TDG software has proven to be much easier to modify and maintain than the baseline FORTRAN TDG programs. Alternate computing environments and programming approaches, including the use of parallel algorithms and heterogeneous computer networks are discussed, and the design and performance of a prototype concurrent TDG system are presented.

McManus, John W.↗

NASA NTRS1989

Parallel conjugate gradient algorithms for manipulator dynamic simulation

Parallel conjugate gradient algorithms for the computation of multibody dynamics are developed for the specialized case of a robot manipulator. For an n-dimensional positive-definite linear system, the Classical Conjugate Gradient (CCG) algorithms are guaranteed to converge in n iterations, each with a computation cost of O(n); this leads to a total computational cost of O(n sq) on a serial processor. A conjugate gradient algorithms is presented that provide greater efficiency using a preconditioner, which reduces the number of iterations required, and by exploiting parallelism, which reduces the cost of each iteration. Two Preconditioned Conjugate Gradient (PCG) algorithms are proposed which respectively use a diagonal and a tridiagonal matrix, composed of the diagonal and tridiagonal elements of the mass matrix, as preconditioners. Parallel algorithms are developed to compute the preconditioners and their inversions in O(log sub 2 n) steps using n processors. A parallel algorithm is also presented which, on the same architecture, achieves the computational time of O(log sub 2 n) for each iteration. Simulation results for a seven degree-of-freedom manipulator are presented. Variants of the proposed algorithms are also developed which can be efficiently implemented on the Robot Mathematics Processor (RMP).

Fijany, Amir↗

NASA NTRS1988

The 2nd Symposium on the Frontiers of Massively Parallel Computations

Programming languages, computer graphics, neural networks, massively parallel computers, SIMD architecture, algorithms, digital terrain models, sort computation, simulation of charged particle transport on the massively parallel processor and image processing are among the topics discussed.

Mills, Ronnie↗

NASA NTRS1991

Efficient computation of aerodynamic influence coefficients for aeroelastic analysis on a transputer network

Aeroelastic analysis is multi-disciplinary and computationally expensive. Hence, it can greatly benefit from parallel processing. As part of an effort to develop an aeroelastic capability on a distributed memory transputer network, a parallel algorithm for the computation of aerodynamic influence coefficients is implemented on a network of 32 transputers. The aerodynamic influence coefficients are calculated using a 3-D unsteady aerodynamic model and a parallel discretization. Efficiencies up to 85 percent were demonstrated using 32 processors. The effect of subtask ordering, problem size, and network topology are presented. A comparison to results on a shared memory computer indicates that higher speedup is achieved on the distributed memory system.

Janetzke, David C.↗

NASA NTRS1997

Efficient Parallel Kernel Solvers for Computational Fluid Dynamics Applications

Distributed-memory parallel computers dominate today's parallel computing arena. These machines, such as Intel Paragon, IBM SP2, and Cray Origin2OO, have successfully delivered high performance computing power for solving some of the so-called "grand-challenge" problems. Despite initial success, parallel machines have not been widely accepted in production engineering environments due to the complexity of parallel programming. On a parallel computing system, a task has to be partitioned and distributed appropriately among processors to reduce communication cost and to attain load balance. More importantly, even with careful partitioning and mapping, the performance of an algorithm may still be unsatisfactory, since conventional sequential algorithms may be serial in nature and may not be implemented efficiently on parallel machines. In many cases, new algorithms have to be introduced to increase parallel performance. In order to achieve optimal performance, in addition to partitioning and mapping, a careful performance study should be conducted for a given application to find a good algorithm-machine combination. This process, however, is usually painful and elusive. The goal of this project is to design and develop efficient parallel algorithms for highly accurate Computational Fluid Dynamics (CFD) simulations and other engineering applications. The work plan is 1) developing highly accurate parallel numerical algorithms, 2) conduct preliminary testing to verify the effectiveness and potential of these algorithms, 3) incorporate newly developed algorithms into actual simulation packages. The work plan has well achieved. Two highly accurate, efficient Poisson solvers have been developed and tested based on two different approaches: (1) Adopting a mathematical geometry which has a better capacity to describe the fluid, (2) Using compact scheme to gain high order accuracy in numerical discretization. The previously developed Parallel Diagonal Dominant (PDD) algorithm and Reduced Parallel Diagonal Dominant (RPDD) algorithm have been carefully studied on different parallel platforms for different applications, and a NASA simulation code developed by Man M. Rai and his colleagues has been parallelized and implemented based on data dependency analysis. These achievements are addressed in detail in the paper.

Sun, Xian-He↗