CP2K

Author

C. J. Mundy, F. Mohamed, F. Schiffman, G. Tabacchi, H. Forbert, W. Kuo, J. Hutter, M. Krack, M. Iannuzzi, M. McGrath, M. Guidon, T. D. Kuehne, T. Laino, J. VandeVondele and V. Weber.

Origin

CP2K (http://cp2k.berlios.de)

Version

CP2K version 2.1.586 (13^th April 2011)

Official Web Site

http://cp2k.berlios.de

Brief Program Description

CP2K is a program for performing atomistic and molecular simulations of solid state, liquid, molecular and biological systems.

Areas of Application

CP2K provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

Implementation and Access

The command runcp2k21 accesses and executes the computational chemistry program CP2K version 2.1.586 (13^th April 2011). CP2K runs both in serial and in parallel on Magellan only.

Warning: Users should be aware that there is no official release of CP2K and that the program comes with very little documentation and no warranty.

To run a CP2K job, access is via the command:

$CHEM/runcp2k21 inputfile > outputfile

Please see the runcp2k21 man page for more information.

Machines

Available on Magellan.

Documentation

The CP2K input reference manual is available from the CP2K web site: http://cp2k.berlios.de

There is a Unix-style man page containing information on the local implementation of CP2K, accessible by typing: man runcp2k21 .

Literature References

References can also be found on the CP2K website:
http://cp2k.berlios.de

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

Users should be aware that there is no official release of CP2K and that the program comes with very little documentation and no warranty.