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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

  1. Create a script containing commands which:
    1. Set up the module command.
    2. Load the CPMD module
      module load cpmd
    3. 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.

  2. Submit the script using the qsub command.

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