Information about software packages installed on the ICHEC systems.
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP).
The first version of CPMD 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.
A personal license is required for each user/group utilizing CPMD on the ICHEC systems. This can be verified by sending an e-mail to the Helpdesk, who will then contact the user with instructions for using CPMD on our cluster.
The code is compiled with the OpenMP support enabled. By default only one thread per MPI task is enabled. Please refer to this document for advices on how to use effectively the MPI/OpenMP mixed mode.
Job Submission Example
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=12
#PBS -A MyProjectCode
module load cpmd
mpiexec cpmd.x MyInputFile PPLIBFolder > MyOutputFile
This package is installed under /ichec/packages/CPMD.The pseudopotential libraries for CPMD and its add-ons are stored in /ichec/packages/CPMD. Users can either specify the required library using the enviroment variable CPMD_PP_LIBRARY_PATH, PP_LIBRARY_PATH or from the command line when CPMD is invoked. Further details are given in the CPMD user manual.
Further information can be obtained at www.cpmd.org.