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.

CPMD is licensed by IBM and Max-Planck Institute Stuttgart, free for noncommercial research purposes (CPMD License).

Permission of using CPMD

In order to run CPMD in the HPC systems, user must be assigned in the group of “cpmd“. Otherwise you will not have permission to run CPMD. You have to apply a valid CPMD license from CPMD website and then send your CPMD licensed username to group-its-hpc@hku.hk to arrange access.

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
HPC2015 4.1 module load cpmd/impi/4.1
HPC2021 4.3 module load cpmd/4.3-impi2020u4

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 PBS/SLURM command files can be obtained in /share1/cpmd/sample/.

Citation

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 1990-2019, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.

Additional Information

CPMD Official website: http://cpmd.org/
CPMD Online Manual: http://cpmd.org/wordpress/index.php/documentation
CPMD Tutorial: http://cpmd.org/wordpress/index.php/tutorial