DaresburyApplcations - Northwest Grid

Applications and Software at Daresbury

We have provided environment modules on the system split broadly into three classes as follows:

Compiler plus associated serial and SMP libraries (e.g. blas, lapack, hdf5, etc.). These are sub-divided into compiler distro and version number.
MPI plus associated distributed memory parallel libraries (e.g. OpenMPI, SCALAPACK, etc.). These are subdivided by version and compiler built against.
Application packages which are sufficient to run a single application as an end user.

Compiler

All compilers assume 64-bit for Linux with OpenMP (SMP) thread support.

Libraries bundled with these modules are as follows.

OpenMPI

We are currently using OpenMPI v1.4.1. Modules for v1.3.1 r1 and v1.3.3-1 are available for legacy codes.

openmpi/1.4.1/*	OpenMPI for Gnu, PGI or Intel compiler
openmpi/1.3.3-1/*	OpenMPI for Gnu, PGI or Intel compiler
openmpi/1.3.1-1/pgi	OpenMPI for PGI compiler

Libraries bundled with these modules are as follows.

...

MPICH-2

mpich/2-1.2.1/*

MPICH-2 for Gnu, PGI or Intel compiler

Packages

cp2k	CP2K Car-Parrinello code with GCC-4.4.1 and OpenMPI-1.4.1 - serial and parallel optimsed for 64-bit Linux (4/5/2010)
openfoam	OpenFOAM-1.6 with OpenMPI-1.3.3 and Gnu compiler - installed from 64-bit binary.
pelegant	loads appropriate paths for the Pelegant application compiled with Gnu compiler, Goto BLAS and LAPACK
sabre	loads appropriate paths for the Sabre-6.0 application sabe_p.out compiled with PGI compiler
saturne-1.4/*	Code_Saturne-1.4 with Gnu, PGI or Intel compiler and OpenMPI-1.3.1
scalapack/*	ScaLAPACK with Gnu, PGI or Intel compiler and OpenMPI-1.4.1. Includes BLAS, BLACS and LAPACK
visit	VisIT - visualisation suite
vorpal	Vorpal - licensed software from TX-Corp. (currently being installed)

Others

dot	appends a dot to the PATH so that local executables will be seen
use.own	allow users to add their own modules to MODULEPATH