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CPMD at MCSR

What is CPMD?

The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularlydesigned for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes. During the years many people from diverse organizations contributed to the development of the code and of its pseudopotential library: 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.

CPMD runs on many different computer architectures, and it is well-parallelized (MPI and Mixed MPI/SMP). The main characteristics are:

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 and many electronic properties

If you need detailed information about CPMD, please visit the webpage CPMD.

CPMD Example on Redwood

CPMD version 3.9.2 has been compiled and tested on redwood. The executable is at /usr/local/appl/CPMD-3.9.2/bin/cpmd.x PBS script example to run a CPMD job on 2 processors:

#PBS -S /bin/csh #PBS -l cput=100:00:00 #PBS -l ncpus=2 #PBS -l mem=1GB setenv LD_LIBRARY_PATH /opt/intel/mkl/8.0/lib/64:/opt/cmplrs/8.0.046/lib/:/opt/cmplrs/8.0.066/lib:/usr/local/appl/CPMD-3.9.2/SOURCE setenv PP_LIBRARY_PATH /usr/local/appl/CPMD-3.9.2/PPLIBNEW cd /ptmp/r0XXX (your working directory) mpirun -np 4 dplace -s1 /usr/local/appl/CPMD-3.9.2/bin/cpmd.x [cpmd_input_file] > [cpmd_output_file]

CPMD Example on Sweetgum

CPMD version 3.5 has been compiled and tested on sweetgum. The executable is at /usr/local/appl/bin/cpmd.x and an example input file can be found at /usr/local/appl/cpmd/examples/example3a.in. PBS script example to run a CPMD job on 4 processors:

#PBS -S /bin/csh #PBS -l cput=280:00:00 #PBS -l ncpus=4 #PBS -l mem=1GB cd /ptmp/r0XXX (your working directory) mpirun -np 4 /usr/local/appl/cpmd/cpmd.x /usr/local/appl/cpmd/examples/example3a.in > example3.out