What is CPMD?

CPMD is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics(MD). It is mainly targeted at Car–Parrinello MD simulations, but also supports geometry optimizations, Born-Oppenheimer MD, path integral MD, response functions, QM/MM, excited states and calculation of some electronic properties.

In 2022, IBM made the CPMD code freely available on GitHub under the MIT License (CPMD License).

Using CPMD

The parallel version of CPMD is available in the cluster systems. Following command is used to setup required environment variables for CPMD.

System CPMD version Command
HPC2021 4.3 module load cpmd/4.3

The CPMD program is started with following command:
cpmd.x file.in [PP_path] > file.out
where file.in is the input file and file.out is the CPMD standard output file.

Pseudopotential files for all atomic species specified in file.in should be given at:

  • The second command line argument [PP_path]
  • Environment variables CPMD_PP_LIBRARY and PP_LIBRARY_PATH
  • Current directory

A list of CPMD pseudo library are available at the cluster system under $PP_LIBRARY_PATH (i.e. /share1/cpmd/PP_LIBRARY/).
Sample CPMD inputs and SLURM command files can be obtained in /share1/cpmd/sample/.


Publications of results obtained with CPMD should acknowledge its use by an appropriate citation of the following kind:
CPMD, http://www.cpmd.org/, Copyright IBM Corp 1990-2023, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.

Additional Information

CPMD Official website: http://cpmd.org/
CPMD Online Manual: https://github.com/CPMD-code/CPMD/tree/main/doc/manual