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2 Components of the Software Stacks

The following table lists all the components currently available in the software stacks , specifying those that belong only to a subgroup of computers, and also the commercial and licensed software, which may be available only on one or a few sites.

Table 1: Current software components of the DEISA Common Production Environment (IBM indicates AIX, Linux/Power6, Linux/PowerPC IBM and Linux/BlueGene systems; IBM WBG indicates the same as 'IBM', but without the Linux/BlueGene systems

Software Class Description Restrictions
SHELLS
bash shell Bourne Again Shell (Bash)
tcsh shell Extended C Shell (Tcsh)
COMPILERS
c compiler C compiler
c++ compiler C++ compiler
fortran compiler Fortran compiler
java compiler Java compiler
LIBRARIES
acml numerical AMD Core Math Library Cray only
blacs numerical Basic Linear Algebra Communication Subroutines
blacssmp numerical Basic Linear Algebra Communication Subroutines (SMP) IBM only
blas numerical Basic Linear Algebra Subroutines
blassmp numerical Basic Linear Algebra Subroutines (SMP)
essl numerical IBM Engineering and Scientific Subroutine Library IBM only
esslsmp numerical IBM Engineering and Scientific Subroutine Library (SMP) IBM only
fftw numerical Fast Fourier Transform library
hdf5 data format Hierarchical Data Format (version 5)
lapack numerical Linear Algebra PACKage
lapacksmp numerical Linear Algebra PACKage (SMP) SGI only
libsci numerical Cray Scientific Library Cray only
mass numerical IBM basic numerical library IBM only
mkl numerical Intel Math Kernel Library SGI only
nag numerical Numerical library from the Numerical Algorithms Group AIX/SGI only. Commercial
netcdf data format Network Common Data Format Cray / IBM WBG only
pessl numerical IBM Parallel ESSL IBM WBG only
pesslsmp numerical IBM Parallel ESSL (SMP) IBM WBG only
pwsmp numerical IBM Watson Sparse Matrix Package (SMP) AIX only
scalapack numerical SCAlable Linear Algebra PACKage
scalapacksmp numerical SCAlable Linear Algebra PACKage (SMP) SGI only
scsl numerical SGI Scientific Computing Software Library SGI only
scslsmp numerical SGI Scientific Computing Software Library (SMP) SGI only
wsmp numerical IBM Watson Sparse Matrix Package AIX only. Commercial
TOOLS
emacs editor Text editor
globus utilities Globus Toolkit grid middleware
gmake utilities GNU make
histx profiler Application performance analysis tool SGI only
hpm profiler IBM Hardware Profiler Monitor AIX only
nedit editor Text editor
omniorb utilities CORBA implementation Cray / IBM WBG only
openssh utilities Secure shell
pat profiler Cray Performance Analysis Tool Cray only
perl utilities Practical Extraction and Report Language
python utilities Development language
tcl utilities Tool Command Language
tk utilities GUI toolkit for Tcl
totalview debugger Parallel debugger Cray/AIX only. Commercial
APPLICATIONS
cpmd chemistry Molecular dynamics (Car-Parrinello)
cpmd2cube chemistry Post-processing of CPMD density/wannier files Cray / IBM WBG only
gopenmol chemistry Post-processing of cubes-files IBM WBG only
lammps chemistry Molecular dynamics Cray/AIX/BG only
namd chemistry Molecular dynamics AIX/Cray/ SGI only
wien2k chemistry Electronic structure calculations of solids Cray/AIX only

Naturally, this list of components is evolving and it is enriched according to the requirements of the users and the decisions of the administrators.

For each component the current default version is available in this way. In fact, several other versions of each component (either older or newer) are generally accessible. The default version is the one without a number, and the other ones are suffixed by a number (like fortran/12.1). We will describe below how to find out which ones are available and how to use a version other than the default one.

Please, note that for each subgroup of homogeneous computers, the versions are the same. This is of course essential to allow the user’s applications to have the same behaviour on the different homogeneous platforms. To guarantee this characteristic, an upgrade of a component (that is to say changing the default version for a newer one) or a removal of an old one, is always done in a coordinated and synchronized way across all the relevant sites. Please, note also that the default versions of a component can be different between the subgroups of homogeneous computers (for instance the default version of the NAG library can be different between the AIX IBM and HPC Linux SGI platforms, the netCDF library can be different between the AIX IBM and Super-UX NEC platforms, etc.).

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