Category: Science Apps-Molecular Dynamics
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:
The current version, 3.13, is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations ( see download ).
CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP).
CPMD main characteristics
- works with norm conserving or ultrasoft pseudopotentials
- LDA, LSD and the most popular gradient correction schemes; free energy density functional implementation
- isolated systems and system with periodic boundary conditions; k-points
- molecular and crystal symmetry
- wavefunction optimization: direct minimization and diagonalization
- geometry optimization: local optimization and simulated annealing
- molecular dynamics: constant energy, constant temperature and constant pressure
- path integral MD
- response functions
- excited states
- many electronic properties
- time-dependent DFT (excitations, molecular dynamics in excited states)
- coarse-grained non-Markovian metadynamics
If you want to know more about the CPMD capabilities please check the on-line manual.
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> module avail cpmd > module help cpmd ----------- Module Specific Help for 'cpmd/3.13.1' ---------------- Please note CPMD license and usage information at http://www.cpmd.org/cpmd_licence.html Sets up PATH to use cpmd (cpmd-3.13.1) Usage: $which cpmd.x will show the location of the executable > module load cpmd > which cpmd.x cpmd.x is /sw/xt5/cpmd/3.13.1/cnl2.1_pgi7.2.3/bin
This package has the following support level : Unsupported