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Chapter 5


Application Software

This chapter describes some of the application software developed to meet those needs. These application software products were developed using the superior hardware technology and high-level compilers and architecture of NEC's SX-4 Series supercomputer.

The application software products designed for scientific and engineering needs include the following:

All of these valuable software products are indispensable for engineering calculations requiring high speed.

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5.1 MATHEMATICAL LIBRARIES

Mathematical libraries, which form the foundation of high performance scientific and engineering computations, are widely used as tools for solving the sophisticated numerical computational problems found in various fields such as atomic energy, molecular science, structural analysis, flow simulation, aerospace engineering, oceanophysics, astrophysics, climatology, earth sciences, and electrical engineering.

Mathematical libraries must keep pace with advances in computer technology and offer solution techniques based on the characteristics of the problem and accuracy required. Also, as the scale of problems to which supercomputers are applied increases, ever higher speeds are required. From this viewpoint, the advanced scientific library ASL/SX is provided as a mathematical library that aggressively adopts the products of the latest numerical analysis studies. Also, ASLCINT/SX is provided as an interface library for using ASL/SX functions from the C language, and ASLEME/SX is provided as a mathematical library for solving large-scale problems while using an extended memory unit as data space. Moreover, NEC's numerical calculation library MATHLIB, which many users have been familiar with for some time, is provided as MATHLIB/SX. All four of these libraries support IEEE floating-point data format, IBM floating-point data format, and CRAY floating-point data format.

5.1.1 Advanced Scientific Library ASL/SX

ASL/SX is a library of FORTRAN mathematical subroutines developed using algorithms that reflect the latest numerical analysis studies. By using ASL/SX, users can create high-level numerical simulation programs without being bothered by details of difficult-to-understand numerical calculation algorithms. ASL/SX is a high-level vectorized and parallelized library that makes effective use of the SX-4 Series hardware.

ASL/SX functions are listed below.

  1. Basic functions

    1. Basic matrix algebra

      • Storage mode conversion
      • Basic calculations

    2. Simultaneous linear equations (direct method)

      • Real matrix
      • Positive-definite symmetric matrix
      • Real symmetric matrix
      • Hermitian matrix
      • Complex matrix
      • Real band matrix
      • Real tridiagonal matrix
      • Real upper triangular matrix
      • Real lower triangular matrix
      • Real sparse matrix
      • Real sparse symmetric matrix

    3. Simultaneous linear equations (iterative method)

      • Symmetric sparse matrix
      • Asymmetric sparse matrix

    4. Eigenvalues and eigenvectors

      • Real matrix
      • Real symmetric matrix
      • Hermitian matrix
      • Complex matrix
      • Real symmetric band matrix
      • Real symmetric tridiagonal matrix
      • Generalized eigenvalue problem of a real matrix
      • Generalized eigenvalue problem of a real symmetric matrix
      • Generalized eigenvalue problem of a real symmetric band matrix

    5. Method of least squares

      • Least squares solution for a real matrix
      • Least squares minimum norm solution for a real matrix

    6. Fast Fourier transforms (FFT)

      • Real Fourier transform (one-, two-, or three-dimensional)
      • Complex Fourier transform (one-, two-, or three-dimensional)
      • SINE transform
      • COSINE transform
      • SINE-Q transform
      • COSINE-Q transform

    7. Spline functions

      • Curve line interpolation according to a cubic spline
      • Curved surface interpolation according to a bicubic spline

    8. Numerical integration

      • Integration over a finite interval
      • Integration over an infinite interval
      • Integration over a semi-infinite interval
      • Multidimensional integration over a finite interval

    9. Special functions

      • Bessel function and related functions
      • Gamma function and related functions
      • Elliptical functions, elliptical integration, and related functions
      • Associated Legendre function
      • Orthogonal polynomial
      • Other special functions

    10. Ordinary differential equations

      • Initial value problem
      • Boundary value problem
      • Integral equation

    11. Roots of equations

      • Algebraic equations
      • Nonlinear equations
      • Simultaneous nonlinear equations

    12. Extremum problems and optimization

      • Minimization of a function of one variable
      • Minimization of a function of many variables
      • Nonlinear least squares problem
      • Linear programming and quadratic programming problem

    13. Random numbers

      • Uniform random numbers
      • Distribution random numbers
      • Test of random numbers

    14. Approximations and interpolations

      • Least squares approximation
      • Least squares surface approximation
      • Interpolation
      • Surface interpolation

    15. Numerical differentials interpolations

  2. Extended functions

    1. Matrix storage mode conversion

    2. Simultaneous linear equations (direct method)

      • Positive-definite symmetric matrix
      • Real tridiagonal matrix

    3. Simultaneous linear equations (iterative method)

      • Symmetric regular sparse matrix
      • Symmetric irregular sparse matrix
      • Asymmetric regular sparse matrix
      • Asymmetric irregular sparse matrix

    4. Eigenvalues and eigevectors

      • Real symmetric regular sparse matrix
      • Real symmetric irregular sparse matrix

    5. Method of least squares

      • Least squares solution for a real matrix
      • Least squares minimum norm solution for a real matrix

    6. Fast Fourier transforms (FFT)

      • Complex Fourier transform (one- and two-dimensional)
      • Real Fourier transform
      • SINE transform
      • COSINE transform
      • Multi one-dimensional complex Fourier transform

    7. Spline functions

      • Curve line interpolation according to a cubic spline

    8. Numerical integration for the three-dimensional boundary element method

  3. Parallel processing functions

    1. Basic matrix algebra

    2. Simultaneous linear equations (direct method)

      • Real matrix
      • Complex matrix

    3. Fast Fourier transforms (FFT)

      • Complex Fourier transform (two- and three-dimensional)
      • Real Fourier transform (two- and three-dimensional)

5.1.2 Advanced Scientific Library C Language Interface ASLCINT/SX

ASLCINT/SX is an interface library used to call ASL/SX functions from a C language program.

For function details, see ASL/SX.

5.1.3 Advanced Scientific Library External Memory Extension ASLEME/SX

ASLEME/SX is a library of FORTRAN subroutines for solving problems such as simultaneous linear equations or eigenvalue problems while accessing large-scale data on an extended memory device. ASLEME/SX is effective for solving large-scale problems that exceed the available main memory capacity.

ASLEME/SX functions are shown below.

  1. Basic matrix algebra

    Matrix-matrix multiplication or matrix-vector multiplication involving a real complex, or other type of matrix

  2. Simultaneous linear equations (direct method)

    Simultaneous linear equations for a real, complex, real symmetric, Hermetian, real band, complex band, real symmetric band, Hermetian band, real irregular sparse, or real symmetric irregular sparse matrix

  3. Eigenvalues and eigenvectors

    Standard eigenvalue problem for a real, complex, real symmetric, Hermetian, real band, complex band, real symmetric band, real symmetric tridiagonal, real irregular sparse, or real symmetric irregular sparse matrix

  4. Fast Fourier transform (FFT)

    One-dimensional Fourier transform

  5. Simultaneous linear equations (iterative method)

    Simultaneous linear equations for a real symmetric irregular sparse, real irregular sparse, real symmetric regular sparse, or real regular sparse matrix

5.1.4 Mathematical Library MATHLIB/SX

MATHLIB/SX is a library of subroutines covering numerical through statistical calculations.

MATHLIB/SX functions are shown below.

  1. Basic matrix algebra
  2. Simultaneous linear equations
  3. Eigenvalues and eigenvectors
  4. Algebraic equations
  5. Nonlinear equations
  6. Polynomials
  7. Function approximation
  8. Numerical differentiation
  9. Numerical integration
  10. Ordinary differential equations
  11. Integral equations
  12. Special functions
  13. Data manipulations
  14. Basic statistics
  15. Probability distributions
  16. Regression analysis
  17. Multivariate analysis
  18. Time-series analysis
  19. Tests and estimates
  20. Analysis of variance
  21. Random numbers

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5.2 GRAPHICS SOFTWARE

Recently, much research has been done in the generation of three-dimensional or fractal images by computer graphics and the generation of three-dimensional models from two-dimensional images, which is called computer vision.

Also, there is a growing demand for high-speed visualization of the results of scientific and engineering computations in the form of easy-to-grasp graphics or images.

To meet these needs, the SX-4 system provides the Graphical Kernel System (GKS), the Programmer's Hierarchical Interactive Graphics System (PHIGS PLUS) (the PHIGS Extensions for X (PEX) is also available), and the visual simulation system (SXview).

5.2.1 Graphical Kernel System (GKS)

GKS is a subroutine library that provides device-independent, two-dimensional graphics input/output functions. NEC's GKS conforms to the international standard for computer graphics (ISO 7942) of the International Organization for Standardization (ISO).

GKS has the following features:

The primary functions of GKS are shown below.

  1. Coordinate systems

    To generate graphics and control their display, GKS performs various coordinate transformations between the application program and display surface of the output device.

  2. Graphic output

    GKS provides functions for specifying the following primitives and their attributes.

    Primitive Attributes
    Polyline Line style, width, color
    Polymarker Marker type, width, color
    Text Spacing, size, display direction, orientation, base point, color
    Polygon Fill pattern, hatching type, color
    Cell array
      
    Generalized drawing primitive
      

  3. Graphic input

    GKS has the six abstract, logical input classes shown below. Input can be performed in three modes: event mode, sample mode, or request mode.

    Input class Input data Typical corresponding device
    Locator Coordinate point Mouse
    Stroke Coordinate points Mouse
    Choice Integer Keyboard
    Valuator Real number Mouse
    Pick Segment name or identifier Mouse
    String Character code Keyboard

  4. Segment function

    This function enables the user to maintain all or parts of a graphic as segments and control the display of each segment. Functions for manipulating segments are also provided such as generation, deletion, insertion, copying, and the like. The following segment attributes are provided for display control.

  5. Metafile

    Users can save drawn graphics as data in a file, and this data can be read and interpreted.

  6. Inquiry function

    This function enables the application program to inquire about the current state of GKS, attribute values, or device capabilities.

5.2.2 Three-Dimensional Graphics System (PHIGS PLUS)

PHIGS PLUS is a three-dimensional graphics system that conforms to the international standard (ISO/IEC 9593) Programmer's Hierarchical Interactive Graphics System (PHIGS) and PHIGS PLUS, which is currently being standardized (DP 9592-4). PHIGS PLUS provides language interfaces for C and FORTRAN and enables graphics to be displayed in X-Window. By directly calling a function or subroutine of the library from an application program, users can draw, enter, and control three-dimensional graphics by using a logical interface, without having to be concerned with the details of the hardware that actually displays the graphics.

The primary functions of PHIGS PLUS are shown below.

  1. Structures

    PHIGS PLUS maintains all graphics data as elements that have hierarchical structure. By adding or deleting elements or manipulating the structure of elements, graphics information can be managed and displayed in a flexible manner. The smallest data component is called a structure element. Structure elements are grouped into structures. A structure has an oriented network organization called a structure network.

  2. Graphics output

    PHIGS PLUS provides basic graphics output functions required to create three-dimensional graphics. The output primitives supported include polyline, polymarker, text, fill area, and fill area set. They also include groups of triangular surfaces, polyhedrons, and so forth to implement shading or lighting functions effectively. The output primitives have output primitive attributes. The line style, marker size, character size, color, and so forth can be controlled. Each graphic is defined in a modeling coordinate system that can be defined by the user. It is then mapped onto the world coordinate system, view reference coordinate system, normalized projection coordinate system, and device coordinate system, and is finally drawn in a coordinate system that depends on the actual display device.

  3. High-level rendering functions

    PHIGS PLUS has shading, lighting, depth cueing and other functions to allow a perspective representation based on how light strikes objects and on brightness levels.

  4. Graphics input

    Input operations can be performed for a graphics program by using a mouse and keyboard. These input operations include locator input, stroke input, valuator input, choice input, pick input, and string input. These input operations can be performed in event mode, sample mode, or request mode.

  5. Inquiry functions

    PHIGS PLUS has numerous inquiry functions for acquiring information such as the capability and current attributes of each display device. These functions allow a device-independent system to be developed for application programs.

5.2.3 Visual Simulation System (SXview)

SXview is a visual simulation system that helps users understand analysis results by visualizing the numerical data produced by scientific and engineering calculations.

The SXview system that operates on the SX-4 Series (SUPER-UX) includes two products: SXview/GWS and SXview/IMG.

SXview/GWS is an interactive system for providing distributed processing in a network environment that includes an SX-4 Series supercomputer and graphics workstations (GWS) such as an SGI graphics workstation.

SXview/IMG provides real-time animation by outputting results generated as images on the SX-4 Series supercomputer to the frame buffer (UltraNet frame buffer or High Speed Image Processing System HIPS), which is an image display device.

  1. System configuration

  2. SXview/GWS features

    1. Client/server system for efficient distributed processing

      The graphics processing load can be distributed, taking the data transfer volume from the user-created client program and processing time into consideration. This is ideal for processing large-scale graphics programs. Using this method, graphics can be created on the SX-4 Series and transferred to the GWS for display. This saves time over processing the graphics with the GWS alone.

    2. Easy visualization of computation results

      Computation result data created on the SX-4 Series can be selected from a menu at the GWS and visualized at any time.

    3. Data file loader

      SXview provides a data file loader that can read both a native SXview file format and MOVIE.BYU format.

    4. Abundant graphics and image processing functions (This function is common to the SXview/GWS and SXview/IMG)

      • Creation of various types of scientific graphs such as contour, isosurface, stream line, and particle trace diagrams.
      • Creation of primitives, color bars, coordinate axes, and the like.
      • VTR frame-by-frame recording and camera work functions

  3. SXview/IMG features

    SXview/IMG is a realtime animation system that uses the UltraNet ultra high-speed network and UFB frame buffer.

    It creates graphics (or images) based on the results of computations performed on the SX-4 Series, and implements animation by outputting image data to the frame buffer in realtime.

    By using SXview/IMG together with SXview/GWS, users can transfer generated image data to an IRIS workstation for display and recording.

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5.3 MOLECULAR SCIENCE SOFTWARE

Molecular science experimentally and theoretically elucidates the physical and chemical properties of materials from a micromolecular standpoint. Improvements in experimental equipment due to advances in microelectronics has made it possible to perform high-precision experiments that had been difficult to perform in the past.

However, high-precision experiments tend to require a great deal of time since large-scale devices must be constructed, and experimental costs also tend to increase. A new computational molecular science using supercomputers has been receiving attention in place of these experiments. These simulated experiments clarify the properties of materials by using computers to numerically solve the atomic and nuclear fundamental equations that govern phenomena without resorting to approximations based on experimental values or rules derived from experience. These kinds of computations, which require enormous numbers of calculations, have only become possible due to recent advances in computers. These new molecular sciences, particularly computational physics and computational chemistry, continue to exhibit tremendous power in solving practical problems.

The primary application fields include material design in the development of new materials and protein engineering in the development of enzymes. Nowadays, these have become essential for shortening research and development cycles.

The molecular science software provided as application software for NEC's SX-4 Series supercomputer is the Ab initio Molecular Orbital System AMOSS/SX based on molecular orbital theory.

5.3.1 Ab initio Molecular Orbital Calculation System (AMOSS/SX)

AMOSS/SX is an integrated computational chemistry system for analyzing and estimating physical and chemical properties of materials based on molecular orbital calculations. By using AMOSS/SX, the development period can be shortened and costs reduced for research and development of new materials, new medicines, and LSI manufacturing processes.

AMOSS/SX has the following features.

  1. High-precision simulation based on ab initio molecular orbital calculations for molecules consisting of more than 100 atoms.

  2. High-speed processing using optimal algorithms for supercomputers.

  3. High operability through interactive input and graphics output functions.

  4. Computation of various physical quantities such as the stable structure of a molecule and the dipole moment.

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5.4 FLOW SIMULATION SOFTWARE

The use of computers for highspeed numerical simulation of fluid phenomena such as the flow of air or water, the distribution of temperatures, and the concentration and diffusion of matter transported by flows provides advantages such as cost containment, safety, reproducibility, and ease of setting a variety of conditions. As a result, this use of computers has spread to a wide variety of fields including mechanical, aeronautical, and automotive design, architecture and civil engineering design, and basic research. In addition, rapid advancements in the processing power of supercomputers in recent years have contributed to increasing the uses of computational fluid dynamics even further.

With this as background, there is a rapidly increasing necessity for flow simulation software that takes advantage of the high speed processing power of supercomputers.

5.4.1 Three-Dimensional Real-Time Flow Simulation System (-FLOW/SX)

-FLOW/SX is a system that combines the highspeed and high-level calculation capabilities of the SX-4 Series supercomputer and the exceptional graphical user interface (GUI) of workstations. It fulfills frontline research, development, and design needs in various fields dealing with fluid phenomena. As flow simulation solvers on the supercomputer, -FLOW/SX provides simulation functions related to heat conduction and the transfer of matter by fluids as well as simulation of subsonic to supersonic flows. In addition, it provides functions for modeling shapes, generating computational grids, entering simulation conditions, and visualizing computational results, which make practical use of the user interface of workstations. Together, these functions enable -FLOW/SX to be used as an integrated flow simulation system.

-FLOW/SX is based on -FLOW, which is a program that was jointly developed by the Association for Large Scale Fluid Dynamics Analysis Code (see Note). NEC enhanced the functions, increased the speed, and improved the operability of -FLOW in creating -FLOW/SX.

-FLOW/SX has the following features.

  1. It uses numerical calculation techniques that fully exploit the performance of the SX-4 Series.

  2. It provides outstanding operability based on mouse operations.

  3. It offers abundant simulation functions including an incompressible flow solver, compressible flow solver, and solver for flows with free surfaces.

  4. It uses the latest flow simulation techniques.

  5. It provides an interface for adding user-specific solvers.

NOTE

The Association for Large Scale Fluid Dynamics Analysis Code, which consisted of 15 companies including NEC Corporation, was at the core of the a-FLOW development effort (ALFA Project), which was accomplished through the cooperation of Japanese universities, research institutes, and private enterprises.

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5.5 THIRD-PARTY SOFTWARE

To allow users to make the greatest possible use of the SX-4 system, application software is available from numerous third parties through the SX MEDIATOR (see Note) software distribution service in addition to the software products supplied directly by NEC.

This section lists third-party software that is available through SX MEDIATOR. For detailed information about software listed here, refer to the SX MEDIATOR catalog and make inquiries directory to the suppliers.

The SX MEDIATOR software distribution service has been established to introduce software products developed and sold by independent third party vendors to the users of NEC's SX-4 supercomputer systems. Vendors who have developed and are selling software have registered their products with this service.

The current SX Mediator catalogue is available from the local NEC Representative Current Categories in Mediator include Structural Analysis, Fluid Dynamics, Mechanical Analysis, Vibration Analysis, Magnetic Analysis, Electromagnetic Analysis, Ground Analysis, Acoustic Analysis, Electrical/Electronic Analysis, Injection Molding, Molecular Science, Mathematical Libraries, Pre/Post Processors, Graphics, Architecture/Civil Engineering, Database, and General Tools.

Category Software Supplier
Structural Analysis ABAQUS Hibbit, Karlsson & Sorensen, Inc.
ASTEA Research Center of Computational Mechanics, Inc.
ASTEA-RATCHET Research Center of Computational Mechanics, Inc.
ASTEA-RC Research Center of Computational Mechanics, Inc.
BEASY Computational Mehanics, Inc.
ENDURE Engineering Mechanics Research Corp.
FEAP Engineering Mechanics Research Corp.
FINAS CRC Research Institute, Inc.
JOH/NIKE The Japan Research Institute, Limited
JTACO The Japan Research Institute, Limited
MARC MARC Analysis Research, Corp.
MSC/NASTRAN The MacNeal-Schwendler Corp.
NISA II Engineering Mechanics Research Corp.
NISAOPT Engineering Mechanics Research Corp.
OPTISHAPE CRC Research Institute, Inc.
SEEPAGE Research Center of Computational Mechanics, Inc.
SENSIT CRC Research Institute, Inc.
UAI/NASTRAN Advanced Technology Co., Ltd.
Computational Fluid Dynamics -FLOW/SXNEC Corporation
CAPLAS CRC Research Institute, Inc.
FIDAP Fluid Dynamics International
FLOW-3D Flow Science, Inc.
FLUENT Fluent Inc.
HARWELL-FLOW3D Sumitomo Metal Industries, Ltd.
HOTFLOW II Kozo Keikaku Engineering Inc.
NAGARE Institute of Computational Fluid Dynamics
NISA/3D-FLUID Engineering Mechanics Research Corp.
PHOENICS Concentration, Heat & Momentum Limited
RAMPANT Fluent Inc.
SALE2D Mitsubishi Research Institute, Inc.
SCRYU Software Cradle Co., Ltd.
SICEVM-2D Mitsubishi Research Institute, Inc.
SIGMET-J Kozo Keikaku Engineering Inc.
STREAM Software Cradle Co., Ltd.
VM-2D Mitsubishi Research Institute, Inc.
VSAERO Analytical Methods, Inc.
Mechanical Engineering DYNES Engineering Mechanics Research Corp.
Crash Analysis LS-DYNA3D Livermore Software Technology, Corp.
PAM-CRASH PAM SYSTEM INTERNATIONAL S.A.
PAM STAMP PAM SYSTEM INTERNATIONAL S.A.
RADIOSS MECALOG SARL
Vibration Analysis RESP-M Kozo Keikaku Engineering Inc.
SuperFLUSH/3D Kozo Keikaku Engineering Inc.
Magnetic Field Analysis ELF/MAGIC ELF Corp.
JMAG-DYNPL The Japan Research Institute, Limited
JMAG series The Japan Research Institute, Limited
MAGICAL-3D Research Center of Computational Mechanics, Inc.
MAGICAL-DYNE Research Center of Computational Mechanics, Inc.
MAGIC-TREC ELF Corp.
MAGNA/FIM CRC Research Institute, Inc.
MAGNA/JIBA CRC Research Institute, Inc.
Electromagnetic Waves Analysis PLANC Information and Mathematical Science Laboratory Inc.
SDEM2D Information and Mathematical Science Laboratory Inc.
Ground Analysis RESP-F Kozo Keikaku Engineering Inc.
Acoustic Analysis ACOUST/BOOM The Japan Research Institute, Limited
NOISE CRC Research Institute, Inc.
Electron Device Simulation CAPACITY-2D/A Fuji Research Institute Corp.
ELFINELF Corp.
F TREPTON Fuji Research Institute Corp.
LASER-2D/A Fuji Research Institute Corp.
PARAM-A Fuji Research Institute Corp.
VENUS-2D/B Fuji Research Institute Corp.
VENUS-3D Fuji Research Institute Corp.
VS-M Fuji Research Institute Corp.
VS-P/B Fuji Research Institute Corp.
Injection Molding C-MOLD Advanced CAE Technology, Inc.
Computational Chemistry AMBERNEC Corporation
AMOSS/SX NEC Corporation
AMPAC NEC Corporation
GAUSSIAN Gaussian, Inc.
MM2 NEC Corporation
MOPAC NEC Corporation
Xtal University of Western Australia
Mathematical LIbrary ASL/SX NEC Corporation
ASLCINT/SX NEC Corporation
ASLEME/SX NEC Corporation
CERNlib CERN
IMSL LIBRARIES Visual Numerics Inc.
MATHLIB/SX NEC Corporation
Math Advantage Series Quantiative Technology Co.
NAG FORTRAN Library NAG Inc.
NAG FORTRAN ONLINE
INFORMATION
SUPPLEMENT
NAG Inc.
ODEPACK NEC Corporation
PDLIB/SX NEC Corporation
SPECFUN NEC Corporation
TEXPANDER Information and Mathematical Science Laboratory Inc.
Simulation Language SLAM II Kozo Keikaku Engineering Inc.
Pre- and Post- processing DISPLAY III Engineering Mechanics Research Corp.
GHS3D SIMULOG
JMESH The Japan Research Institute, Limited
JPOST The Japan Research Institute, Limited
MENTAT MARC Analysis Research, Corp.
OPTIMESH CRC Research Institute, Inc.
Svivid Sumitomo Metal Industries, Ltd.
Graphics AVS Advanced Visual Systems, Inc.
MOVIE.BYU Brigham Young University
NAG Graphics Library NAG Inc.
SXview/GWS NEC Corporation
SXview/IMG NEC Corporation
UNIRAS Advanced Visual Systems, Inc.
Civil Engineering FANSY/BRIDGE CRC Research Institute, Inc.
MULTI-SLOSH Research Center of Computational Mechanics, Inc.
SPTRAN Research Center of Computational Mechanics, Inc.
Tools CONVERTER/SX NEC Corporation
F*FLOWER Information and Mathematical Science Laboratory Inc.

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