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NASA NTRS2001

Computational Nanotechnology of Materials, Electronics and Machines: Carbon Nanotubes

This report presents the goals and research of the Integrated Product Team (IPT) on Devices and Nanotechnology. NASA's needs for this technology are discussed and then related to the research focus of the team. The two areas of focus for technique development are: 1) large scale classical molecular dynamics on a shared memory architecture machine; and 2) quantum molecular dynamics methodology. The areas of focus for research are: 1) nanomechanics/materials; 2) carbon based electronics; 3) BxCyNz composite nanotubes and junctions; 4) nano mechano-electronics; and 5) nano mechano-chemistry.

Srivastava, Deepak↗

NASA NTRS2000

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Srivastava, Deepak↗

NASA NTRS1991

Particle simulation in a multiprocessor environment

A parallel implementation of a particle simulation method that is portable between a wide class of multiprocessor computers is presented. A fine grain spatial decomposition is utilized where several subdomains having a regular structure are computed at each processing node. This leads directly to an efficient and straightforward load balancing scheme if the number of subdomains at each processor is permitted to vary in an appropriate manner. Three dimensional simulations incorporating full thermochemical nonequilibrium are possible using the resulting code. Vectorizable algorithms are retained from earlier work allowing efficient use of deeply pipelined node processors where available. Performance results are presented from three different machine architectures demonstrating the portability of the code. On a 128-node Intel iPSC/860, performance is twice that of a single Cray-Y/MP CPU running a highly vectorized simulation code. Speedup is linear over the full range of number of processors on all target machines, indicating scalability of the method to higher degrees of parallelism.

Mcdonald, Jeffrey D.↗

NASA NTRS1997

By Hand or Not By-Hand: A Case Study of Alternative Approaches to Parallelize CFD Applications

While parallel processing promises to speed up applications by several orders of magnitude, the performance achieved still depends upon several factors, including the multiprocessor architecture, system software, data distribution and alignment, as well as the methods used for partitioning the application and mapping its components onto the architecture. The existence of the Gorden Bell Prize given out at Supercomputing every year suggests that while good performance can be attained for real applications on general purpose multiprocessors, the large investment in man-power and time still has to be repeated for each application-machine combination. As applications and machine architectures become more complex, the cost and time-delays for obtaining performance by hand will become prohibitive. Computer users today can turn to three possible avenues for help: parallel libraries, parallel languages and compilers, interactive parallelization tools. The success of these methodologies, in turn, depends on proper application of data dependency analysis, program structure recognition and transformation, performance prediction as well as exploitation of user supplied knowledge. NASA has been developing multidisciplinary applications on highly parallel architectures under the High Performance Computing and Communications Program. Over the past six years, the transition of underlying hardware and system software have forced the scientists to spend a large effort to migrate and recede their applications. Various attempts to exploit software tools to automate the parallelization process have not produced favorable results. In this paper, we report our most recent experience with CAPTOOL, a package developed at Greenwich University. We have chosen CAPTOOL for three reasons: 1. CAPTOOL accepts a FORTRAN 77 program as input. This suggests its potential applicability to a large collection of legacy codes currently in use. 2. CAPTOOL employs domain decomposition to obtain parallelism. Although the fact that not all kinds of parallelism are handled may seem unappealing, many NASA applications in computational aerosciences as well as earth and space sciences are amenable to domain decomposition. 3. CAPTOOL generates code for a large variety of environments employed across NASA centers: MPI/PVM on network of workstations to the IBS/SP2 and CRAY/T3D.

Yan, Jerry C.↗

NASA NTRS1978

Computational aerodynamics requirements: The future role of the computer and the needs of the aerospace industry

The commercial airplane builder's viewpoint on the important issues involved in the development of improved computational aerodynamics tools such as powerful computers optimized for fluid flow problems is presented. The primary user of computational aerodynamics in a commercial aircraft company is the design engineer who is concerned with solving practical engineering problems. From his viewpoint, the development of program interfaces and pre-and post-processing capability for new computational methods is just as important as the algorithms and machine architecture. As more and more details of the entire flow field are computed, the visibility of the output data becomes a major problem which is then doubled when a design capability is added. The user must be able to see, understand, and interpret the results calculated. Enormous costs are expanded because of the need to work with programs having only primitive user interfaces.

Rubbert, P. E.↗

NASA NTRS1978

A user oriented microcomputer facility for designing linear quadratic Gaussian feedback compensators

A laboratory design facility for digital microprocessor implementation of linear-quadratic-Gaussian feedback compensators is described. Outputs from user interactive programs for solving infinite time horizon LQ regulator and Kalman filter problems were conditioned for implementation on the laboratory microcomputer system. The software consisted of two parts: an offline high-level program for solving the LQ Ricatti equations and generating associated feedback and filter gains and a cross compiler/macro assembler which generates object code for the target microprocessor system. A PDP 11/70 with a UNIX operating system was used for all high level program and data management, and the target microprocessor system is an Intel MDS (8080-based processor). Application to the control of a two dimensional inverted pendulum is presented and issues in expanding the design/prototyping system to other target machine architectures are discussed.

Houpt, P. K.↗

NASA NTRS1979

A user oriented microcomputer facility for designing linear quadratic Gaussian feedback compensators

The paper describes a laboratory design facility for digital microprocessor implementation of Linear-Quadratic-Gaussian feedback compensators. Outputs from user interactive programs for solving infinite time horizon LQ regulator and Kalman filter problems are conditioned for implementation on a laboratory microcomputer system. The software consists of two parts: (1) an off-line high-level program for solving the LQ Ricatti equations and generating associated feedback and filter gains, and (2) a cross compiler/macro assembler which generates object code for the target microprocessor system. Application to the control of a two dimensional inverted pendulum and expanding the design/prototyping system to other target machine architectures are discussed.

Houpt, P. K.↗

NASA NTRS1984

Using Ada for a distributed, fault tolerant system

It is pointed out that advanced avionics applications increasingly require underlying machine architectures which are damage and fault tolerant, and which provide access to distributed sensors, effectors and high-throughput computational resources. The Advanced Information Processing System (AIPS), sponsored by NASA, is to provide an architecture which can meet the considered requirements. Ada was selected for implementing the AIPS system software. Advantages of Ada are related to its provisions for real-time programming, error detection, modularity and separate compilation, and standardization and portability. Chief drawbacks of this language are currently limited availability and maturity of language implementations, and limited experience in applying the language to real-time applications. The present investigation is concerned with current plans for employing Ada in the design of the software for AIPS. Attention is given to an overview of AIPS, AIPS software services, and representative design issues in each of four major software categories.

Dewolf, J. B.↗

NASA NTRS1987

Programming a hillslope water movement model on the MPP

A physically based numerical model was developed of heat and moisture flow within a hillslope on a parallel architecture computer, as a precursor to a model of a complete catchment. Moisture flow within a catchment includes evaporation, overland flow, flow in unsaturated soil, and flow in saturated soil. Because of the empirical evidence that moisture flow in unsaturated soil is mainly in the vertical direction, flow in the unsaturated zone can be modeled as a series of one dimensional columns. This initial version of the hillslope model includes evaporation and a single column of one dimensional unsaturated zone flow. This case has already been solved on an IBM 3081 computer and is now being applied to the massively parallel processor architecture so as to make the extension to the one dimensional case easier and to check the problems and benefits of using a parallel architecture machine.

Devaney, J. E.↗

NASA NTRS1987

A bibliography on parallel and vector numerical algorithms

This is a bibliography of numerical methods. It also includes a number of other references on machine architecture, programming language, and other topics of interest to scientific computing. Certain conference proceedings and anthologies which have been published in book form are listed also.

Ortega, J. M.↗

NASA NTRS1988

A bibliography on parallel and vector numerical algorithms

This is a bibliography on numerical methods. It also includes a number of other references on machine architecture, programming language, and other topics of interest to scientific computing. Certain conference proceedings and anthologies which have been published in book form are also listed.

Ortega, James M.↗

NASA NTRS1989

A family of permutations for concurrent factorization of block tridiagonal matrices

The inherent strong seriality of closely coupled systems is circumvented by defining a family of permutations for reordering equation sets whose matrix of coefficients is Hermitian block tridiagonal. The authors show how these permutations can be used to achieve relatively high concurrency in the Cholesky factorization of banded systems at the expense of introducing limited extra computations due to fill-in terms in the factors. Directed graphs are developed for the concurrent factorization of the transformed matrix of coefficients by the Cholesky algorithm. Expressions for speedup and efficiency are derived in terms of parameters of the permutation, set of equations, and machine architecture.

Utku, Senol↗

NASA NTRS1990

Managing Mobile/Satellite Propagation Data

"Data Management System for Mobile Satellite Propagation" software package collection of FORTRAN programs and UNIX shell scripts designed to handle huge amounts of data resulting from mobile/satellite radio-propagation experiments. Data from experiments converted into standard and more useful forms. Software package contains program to convert binary format of data into standard ASCII format suitable for use with wide variety of computing-machine architectures. Written in either FORTRAN 77 or UNIX shell scripts.

Kantak, Anil V.↗

NASA NTRS1989

QUICK - An interactive software environment for engineering design

QUICK, an interactive software environment for engineering design, provides a programmable FORTRAN-like calculator interface to a wide range of data structures as well as both built-in and user created functions. QUICK also provides direct access to the operating systems of eight different machine architectures. The evolution of QUICK and a brief overview of the current version are presented.

Skinner, David L.↗

NASA NTRS1988

Problems in characterizing barrier performance

The barrier is a synchronization construct which is useful in separating a parallel program into parallel sections which are executed in sequence. The completion of a barrier requires cooperation among all executing processes. This requirement not only introduces the wait for the slowest process delay which is inherent in the definition of the synchronization, but also has implications for the efficient implementation and measurement of barrier performance in different systems. Types of barrier implementation and their relationship to different multiprocessor environments are described. Then the problem of measuring the performance of barrier implementations on specific machine architecture is discussed. The fact that the barrier synchronization requires the cooperation of all processes makes the problem of performance measurement similarly global. Making non-intrusive measurements of sufficient accuracy can be tricky on systems offering only rudimentary measurement tools.

Jordan, Harry F.↗

NASA NTRS1990

Experience with abstract notation one

The development of computer science has produced a vast number of machine architectures, programming languages, and compiler technologies. The cross product of these three characteristics defines the spectrum of previous and present data representation methodologies. With regard to computer networks, the uniqueness of these methodologies presents an obstacle when disparate host environments are to be interconnected. Interoperability within a heterogeneous network relies upon the establishment of data representation commonality. The International Standards Organization (ISO) is currently developing the abstract syntax notation one standard (ASN.1) and the basic encoding rules standard (BER) that collectively address this problem. When used within the presentation layer of the open systems interconnection reference model, these two standards provide the data representation commonality required to facilitate interoperability. The details of a compiler that was built to automate the use of ASN.1 and BER are described. From this experience, insights into both standards are given and potential problems relating to this development effort are discussed.

Harvey, James D.↗

NASA NTRS1990

A bibliography on parallel and vector numerical algorithms

Ortega, James M.↗

NASA NTRS1991

A new technique for simulating composite material

This project dealt with the development on new methodologies and algorithms for the multi-spectrum electromagnetic characterization of large scale nonmetallic airborne vehicles and structures. A robust, low memory, and accurate methodology was developed which is particularly suited for modern machine architectures. This is a hybrid finite element method that combines two well known numerical solution approaches. That of the finite element method for modeling volumes and the boundary integral method which yields exact boundary conditions for terminating the finite element mesh. In addition, a variety of high frequency results were generated (such as diffraction coefficients for impedance surfaces and material layers) and a class of boundary conditions were developed which hold promise for more efficient simulations. During the course of this project, nearly 25 detailed research reports were generated along with an equal number of journal papers. The reports, papers, and journal articles are listed in the appendices along with their abstracts.

Volakis, John L.↗