This page provides more details on the software currently installed on HECToR. The list is not exhaustive so please contact the helpdesk if software you require is not here.

Software on HECToR

Third-Party Applications

There is a wide range of third party applications available on HECToR. Some are freely available to all HECToR users and others have licence conditions that must be met.

Commercial codes are not provided by the service. Users wishing to use commercial codes can do so provided that they supply the necessary licence. The licence agreement would be between the user and the 3rd party provider.

Other packages may also be available. Software requirements are reviewed at the time of application for HECToR resources.

Here is a list of some of the applications, tentatively organised by application area

Gas-phase Electronic Structure

These codes are based around a single-molecule description of the electronic structure but some can also treat periodic systems.

  • NWChem
  • GAMESS-UK
  • AIMPRO
  • DALTON
  • CASINO

Periodic Electronic Structure

These codes provide a periodic description of the electronic structure of the system and are often used for studying condensed-phase systems.

  • cp2k
  • CASTEP
  • CPMD
  • Siesta
  • CRYSTAL
  • VASP
  • ONETEP
  • Wein-2k

Classical Molecular Simulation

These codes use an empirically derived 'force-field' to describe the interaction between particles and can often treat much larger systems than the electronic structure codes.

  • Amber
  • DL_POLY
  • Gromacs
  • CHARMM
  • LAMMPS
  • NAMD
  • ChemShell

Statistics

General purpose statistical packages that can be used for a wide variety of applications.

  • R

Others

  • EBL
  • NEMO
  • OpenFOAM
  • PDNS3D (PCHAN)
  • POLCOMS
  • PRMAT
  • ROTORMBMGP

Plasma Physics

Codes used for studying the properties of high-energy plasmas.

  • CENTORI
  • GS2
  • H2MOL
  • HELIUM

Libraries

Various numerical, data and parallel libraries are available on the HECToR Facility.

  • BLAS and BLACS - Basic linear algebra (serial and parallel versions).
  • LAPACK and ScaLAPACK - Complex linear algebra (serial and parallel versions).
  • PETSc
  • ParaFEM
  • netCDF
  • hdf5
  • FFTW - Fast Fourier Transform
  • Cray libsci - The Cray Scientific Computing Library

Compilers and Tools

Compilers from:

Performance analysis tools include:


Operating system

HECToR runs the CLE operating system, which comprises two components. On the service nodes, which include the user login nodes, there is a full-featured Linux distribution. The compute nodes run a reduced version, Compute Node Linux (CNL), which is designed to minimise the demands on the compute time and memory.

Grid Middleware

As HECToR is part of the DEISA intiative it supports both the UNICORE and the Globus Toolkit grid middleware stacks.