CPMD

Author

Michele Parrinello, Jurg Hutter, D. Marx, P. Focher, M. Tuckerman, W. Andreoni, A. Curioni, E. Fois, U. Roetlisberger, P. Giannozzi, T. Deutsch, A. Alavi, D. Sebastiani, A. Laio, J. VandeVondele, A. Seitsonen, S. Billeter and others.

Origin

CPMD is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations.

Version

CPMD 3.11.1

Official Web Site

http://www.cpmd.org/

Brief Program Description

The CPMD code is a parallelized plane wave/pseudopotential implementation of density functional theory, particularly designed for ab initio molecular dynamics.

Specific features of the program include:

• an ability to work 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

New functionality in Version 3.11.1 includes:

• Calculation of electric field gradient tensor along MD trajectory

• EPR calculations

• Efficient wavefunction extrapolation for BOMD

• Distance screening for HFX calculation and hybrid funcional for PBC

• Interaction perturbation method

• Molecular states in TDDFT calculations

• Analytic second derivatives of GC XC functionals

• Born Charge tensor during FD vibrational analysis

• Gromacs QM/MM interface

• Distributed linear algebra

Areas of Application

The release notes can be found in the User Manaul which is available in PDF format in the directory $CHEM/doc/cpmd3.11 directory.

Implementation and Access

The command runcpmd accesses and executes the computational chemistry program CPMD 3.11.1. CPMD runs both in serial and in parallel on Magellan.

Due to license restrictions, users must have signed a CPMD license agreement before they can be given access to the code. If you would like to use the code, then please contact Sarah Wilsey at sarah.wilsey@imperial.ac.uk.

CPMD requires an input file and a pseudopotential file for every species specified in the input file. The path to the pseudopotential library can either be given via the second command line argument [PP path].

Access is via the command:

$CHEM/runcpmd inputfile [PP path] > outfile

Please see the runcpmd man page for more information.

Machines

Available on Magellan.

Documentation

The CPMD User Guide is available as a PDF file from the directory $CHEM/doc/cpmd3.11 along with a directory of test cases.

There is a Unix-style man page containing information on the local implementation of CPMD, accessible by typing: man runcpmd

Further information can also be found on the CPMD website:
http://www.cpmd.org/

Literature References

References can also be found on the CPMD website:
http://www.cpmd.org/

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

N/A