RM600 Information  

SOFTWARE


 

SOFTWARE

1 Compilers and Tools for Developing Applications .

2) Parallel software development tools .

3) Numerical algebra .

4) Quantum chemistry  & visualization programs .

PC-USER PROGRAMS
 
 

SOFTWARE

1) Compilers and Tools for Developing Applications

CDS++          (C/C++ Development System)
CDS++ online doc
C/C++ Manuals & references

epcf90   -   Edinburgh Portable Compilers' Fortran 90 compiler
F90 EPC compiler directives

fort77  - SNI  FORTRAN77 Compiler

gcc, g++ - GNU project C and C++ Compiler

JDK  v1.6  - Java Development Kit

f2c

PERL5   - Practical Extraction and Report Language

TCL/TK 8.0

Emacs     - The GNU Emacs distribution includes: 
        - manual source in TeX format.
        - an enhanced regex (regular expression) library.

   XEmacs

JOE - JOE is a powerful ASCII-text screen editor.  It has a "mode-less" user  interface which is similer to many user-friendly PC editors.  Users of  Micro-Pro's WordStar or Borland's "Turbo" languages will feel at home.  JOE is a full featured UNIX screen-editor though, and has many     features for editing programs and text.

     JOE also emulates several other editors.  JSTAR is a close immitation of WordStar with many "JOE" extensions.  JPICO is a close immitation of the Pine mailing system's PICO editor, but with many extensions and improvements.  JMACS is a GNU-EMACS immitation.  RJOE is a restricted  version of JOE, which allowes you to edit only the files specified on  the command line.

     Although JOE is actually five different editors, it still requires  only one executable, but one with five different names. 

mc   - This is version 4 of the Midnight Commander, a free Norton Commander Clone with many useful features.
 

2) Parallel software development tools

MPI   (Message Passing Interface)

ADAPTOR  (Automatic DAta Parallelism TranslatOR) is a tool that transforms
data parallel programs written in High Performance Fortran or Connection
Machine Fortran to parallel programs with explicit message passing.

Jumpshot - Graphical Visualization Tool for Parallel Programs

DCE     Distributed Computing Environment
 

3) Numerical algebra

BLAS    (Basic Linear Algebra Subprograms)  are high quality "building block" routines for performing basic vector and
matrix operations. Level 1 BLAS do vector-vector operations, Level 2 BLAS do matrix-vector operations, and Level 3
BLAS do matrix-matrix operations.

PBLAS  (Parallel Basic Linear Algebra Subprograms)

BLACS  (Basic Linear Algebra Communication Subprograms)

LAPACK  - is a library of Fortran 77 subroutines for solving  the most commonly occurring problems in numerical linear algebra.
lapack_RM600.a
LAPACK Users' Guide

ScaLAPACK  -  library of high performance linear
algebra routines   supporting MPI. ScaLAPACK, version 1.5, includes routines for the solution of dense, band, and tridiagonal linear systems of equations, condition estimation and   iterative refinement, for LU and Cholesky factorization, matrix inversion,    full-rank linear least squares problems, orthogonal and generalized orthogonal factorizations, orthogonal transformation routines, reductions to upper     Hessenberg, bidiagonal and tridiagonal form, reduction of a symmetric-definite/Hermitian-definite generalized eigenproblem to standard form, the   symmetric/Hermitian, generalized symmetric/Hermitian and the nonsymmetric   eigenproblem, and the singular value decomposition.  With the exception  of the symmetric/Hermitian eigenproblem and the singular value decomposition, all routines are available in four types: single precision real, double   precision real, single precision complex, and double precision complex.
ScaLAPACK tutorial
ScaLAPACK Users' Guide
 

4) Quantum chemistry  & visualization programs

bz    General Brillouin Zone plotting program.
The main functions within BZ are:
1. To calculate the eigenvalue spectrum at specified points in  the BZ, and to determine the space-group irreducible representatio
2. To plot the eigenvalue spectrum along lines within the BZ.
3. To plot eigenvalue surfaces within a BZ.

Dalton .

draw

esplot     A graphical program for drawing Parametric Electrostatic Potential contours using MOPAC output  of a Ford-Wang calculation

Gamess

gnuplot

makpol

meplot     A graphical program for drawing Parametrized  Electrostatic Potential contours using MOPAC output  of an Orozco-Luque calculation.

Mopac93
Downlaod user manuel and background material on theoretical techniques used in Mopac 93 mopac93.pdf

Moldy - general-purpose molecular dynamics simulation program
Moldy User's Manual

Moldy-2.16e
Moldy-2.16e Users Manual

Molden

NWChem .


PC-USER PROGRAMS

ConQuest
PuTTY . PuTTY is a free (MIT-licensed) Win32 Telnet and SSH client. This manual documents PuTTY, and its companion utilities PSCP, Plink, Pageant and PuTTYgen.
token2 . http://www.choung.net/Token2Plus/
Exceed. It transforms your computer into a fully functional X Windows System workstation. It also allows you to accese UNIX-based applications from within the Windows3.1/95/98/NT/2000 enviroment.
Quick installation & configuration guide

Download Port applications to Reliant Unix
Download Portguide
 


 
 NEWS ..OVERVIEW ..Getting Started ..Benchmarks ..Personal