CPMD
CPMD is a well parallelized, plane wave/pseudopotential implementation of Denisty Functional Theory, developed especially for ab-inito molecular dynamics. It was developed at IBM Zurich Research Laboratory.
The CPMD web site lists the following features for CPMD:
- 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
Installed on blacklight.
Usage
- Create a script containing commands which:
- Set up the module command.
- Load the CPMD module
module load cpmd
- Execute the code with a command like
mpirun -np $PBS_NCPUS dplace -s1 cpmd.x input-file > $PBS_WORKDIR/output-file
For information about the dplace command, see the blacklight document.
- Submit the script using the qsub command.
