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.


  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.
Last Updated on Friday, 27 April 2012 14:57  

More on CPMD

Sample job for blacklight


See the CPMD web site.

User Information

PSC Passwords

Connect to PSC systems:

PSC Policies

For technical questions:
Call the PSC hotline: 412-268-6350 / 800-221-1641 or mail to remarks@psc.edu.

Other services PSC provides:

Advanced Networking: High-speed network design, testing and tuning

3ROX: High-speed network access

Biomedical Applications: Computational biomedical research and training