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 |
|
