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CPMDOverviewThe CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes. During the years many people from diverse organizations contributed to the development of the code and of its pseudopotential library: Michele Parrinello, Jurg Hutter, D. Marx, P. Focher, M. Tuckerman, W. Andreoni, A. Curioni, E. Fois, U. Roetlisberger, P. Giannozzi, T. Deutsch, A. Alavi, D. Sebastiani, A. Laio, J. VandeVondele, A. Seitsonen, S. Billeter and others. CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/ SMP ). CPMD version 3.7.2 is available on the Origin machines. CPMD version 3.9.1 is the default on Newton, but versions 3.7.2 and 3.9.2 are also available. Restrictions on UseThere are no restrictions on the use of the executable software for most CSAR users, however you will need to contact a member of the CSAR frontline team in order to be added to the access control list for the code. Any users of the CSAR service from profit making organisations may be subject to further licence conditions, or may have to arrange a licence with the suppliers in order to use the software. Set Up ProcedureOnce you have been added to the access control list
you will be able to access CPMD using the module
command: Running the Code
CPMD is an MPI
code and should therefore be launched
using the mpirun -np 16 cpmd.x
Further InformationThe CPMD website contains further information on running CPMD. |
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Page maintained by csar-advice@cfs.ac.uk This page last updated: Friday, 02-Dec-2005 10:25:51 GMT |