# 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 userâ€™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.).