UK National HPC Service

Computer Services for Academic Research Logo
Home | Helpdesk | Machine Status | Search | Apply
 

Software

Please find detailed below information on the software available on the CSAR machines. Please let us know if there is any software that you would like to see installed on any of the CSAR systems.

Remember that you may need to load specific modules before you can run any software.

S = Supported - Software installed on behalf of many users, which will be kept up to date and problems will be escalated with the suppliers. US = Unsupported - Software typically installed on behalf of one or a very small number of users. All problems will be pursued as and when possible
NI = Not Installed NA = Not available on this platform

Computational Chemistry

A summary of all the Chemistry packages that are available on CSAR machines
PACKAGE NOTES Wren Fermat Green Newton
Computational Chemistry
AMBER A general purpose molecular mechanics/dynamics suite S S S S
CASTEP Performs ab-initio quantum-mechanical atomistic simulations S S S S
CPMD Car-Parrinello Molecular Dynamics code S S S S
DL_POLY A parallel molecular dynamics simulation package S S S S
GAMESS_UK A general purpose ab-initio molecular electronic structure program S S S NI
GAUSSIAN Performs semi-empirical and ab-initio molecular orbital calculations S S S S
GROMACS Molecular Dynamics package developed at University of Groningen S S S S
LAMMPS LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator. S S S S
NAMD Highly scalable molecular dynamics package. S S S S
NWChem A computational chemistry package designed to run on parallel supercomputers S S S S
SIESTA A linear-scaling density-functional method NI NI NI S
VASP Vienna Ab-initio Simulation Package S S S S

Bioinformatics

A summary of all the Bioinformatics packages that are available on CSAR machines
PACKAGE NOTES Wren Fermat Green Newton
Bioinformatics
FASTA Compares a protein sequence to another protein sequence, or a DNA sequence to another DNA sequence. US US US NI
BLASTA A collection of searching programs for biological sequence databases. US US US NI
Wise2 A package that is focused on comparing DNA sequences at the level of its conceptual translation, regardless of sequencing error and introns. US US US NI
HMMER An implementation of profile HMM methods for sensitive database searches using multiple sequence alignments as queries. US US US NI

Engineering

A summary of all the Enineering packages that are available on CSAR machines
PACKAGE NOTES Wren Fermat Green Newton
Engineering
DANFE A 3D Finite Element Package developed locally at the University of Manchester US US US NI
ParaFEM A library of parallel finite element analysis routines S S S S

Environment

A summary of all the Environment packages that are available on CSAR machines
PACKAGE NOTES Wren Fermat Green Newton
Environmental
OASIS Computational Fluid Dynamics Package for Turbulence and Combustion S S S NI
Unified Model version 4.5 The complex Weather and Climate Model, developed by the Met Office. S S S S
Unified Model version 5.5 The complex Weather and Climate Model, developed by the Met Office. S S S S
NetCDF The portable data facility. S S S S

Mathematical

A summary of all the Mathmatical packages that are available on CSAR machines
PACKAGE NOTES Wren Fermat Green Newton
Mathematical
SCSL BLAS, LAPACK and other numerical library routines S S S S
MKL BLAS, LAPACK and other numerical library routines NA NA NA S
GOTO BLAS, LAPACK and other numerical library routines NA NA NA US
NAG A comprehensive collection of numerical algorithms S S S NI
FFTW The Fastest Fourier Transform in the West US US US US
ccSHT A Fast Parallel Spherical Harmonic Transform NI NI NI US
SPRNG A scalable Parallel number generator. US US US NI
Netlib A major repository of numerical software US US US NI

Page maintained by This page last updated: Wednesday, 22-Feb-2006 10:53:20 GMT