CPMD
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 is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart,
and is distributed free of charge to non-profit organizations.
CPMD runs on many different computer architectures and it is well parallelized (using MPI and Mixed MPI/SMP).
For DEISA benchmark, 10 steps of steepest descent energy minimization of a water box have been used. The benchmark includes runs of systems with different box sizes, and number of water molecules to cover a wide range of computational weights.
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