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CPMD

Overview

The 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 Use

There 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 Procedure

Once you have been added to the access control list you will be able to access CPMD using the module command: module load cpmd.

Running the Code

CPMD is an MPI code and should therefore be launched using the mpirun command on the Altix and Origins. For example to run the cpmd code with 16 processors you would set the number of processors to 16 in the options to the bsub command and then add the following to your batch script (where ... represent any additional arguments you would pass to cpmd)

mpirun -np 16 cpmd.x

Further Information

The CPMD website contains further information on running CPMD.

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