Software on Iridis

Software Available

The following table gives a summary of the main software packages installed on Iridis. Follow the links from each package name for more information. See the section below on Software Environment Settings for information on how to select different versions of packages 

 

Name Versions Description
Portland Group compilers  5.2, 6.1.16, 6.2.5,7.1.2 F90, F77, HPF, C, C++ compilers, debugger and profiler
GCC 3.4.4 Gnu compiler collection for C, C++ & Fortran 77
Intel compiler suite 9.1, 10.1 F90, F77, HPF, C, C++ compilers
MPICH 1.2.6 Message Passing Interface implementation
OpenMPI 1.2.4 Message Passing Interface implementation
ddd 3.3.1 Graphical Debugger
Abaqus 6.6-3, 6.7-EFL Finite Element Software
ACML 2.5.0, 2.1.0, 3.6.0 AMD Core Math Library
Ansys 11.0 Engineering Analysis Package
Castep 4.2 Chemistry density functional theory code
CFX 11.0 CFD Application
CNSsolve 1.1 Crystallographic analysis
DLPOLY 2.1.9 Molecular Dynamic software
FFTW 2.1.5, 3.1.2 efficient FFT library
freefem++ 2.4.1 general PDE solver using finite elements
Fluent 6.2.16, 6.3.26, 6.1.22 CFD Application
Gaussian G03 Electronic structure analysis
Gnuplot 4.0 Graphing/Plotting tool
Grace 5.1.22 WYSIWYG 2D plotting tool
Grass 6.2.3 GIS software
Gromacs 3.2.1,3.3.2,3.3.3 Molecular Dynamics package
Java 2 1.5.0_04 Java 2 Platform, Standard Edition
Matlab 7.0, 7.3, 7.4 Technical computing/visualisation
Molpro 2002 Ab-initio molecular electronic structure calculations
R 2.3.1,2.6.2,2.7.1 Statistical and graphics environment
SAS  9.1.3 Statistics
SHELX    Crystallographic analysis
Stata 9 Statistics

 

Software Environment settings

Traditionally software packages have been accessed by "wrapper scripts" in the /local/bin-64 these act effectively as commands which you can type at the command line to run the software. Eg. to run the default version of matlab you would type matlab. If you wanted to run the more recent Matlab 2007a, you would use the command matlab2007a. If you want to find out which matlab related commands exist you could use the command ls /local/bin-64/matlab*. These scripts will normally set up any environment variables needed to run the application, but some environment variables are still set at login time - eg. for the default  PGI 5.2.-2 compilers.

More recently Software Environment Modules have been introduced into the existing software environment framework.  Modules offer a much more powerful way of  managing the software environment, particularly if multiple versions or dependencies between packages are involved. At present Modules are an optional extra which can be used to select mostly more recent versions of applications.  As modules are created for some of the older software packages, and the current Iridis documentation is revised, we will move to a situation where modules are the dominant means of accessing software packages.