CPMD 3.13.2
CPMD is a plane wave/pseudopotential implementation of Density Functional Theory (DFT), particularly designed for ab-initio molecular dynamics.
The main characteristics of CPMD 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
- many electronic properties
- time-dependent DFT (excitations, molecular dynamics in excited states)
- coarse-grained non-Markovian metadynamics
Licensing Terms and Conditions
CPMD is copyrighted by IBM Corp and MPI Stuttgart. CSCS owns a license for its own internal use, users are supposed to obtain their own license independently from http://www.cpmd.org/ and to agree to the terms and conditions of the "Early Release Software Program License Agreement". Publications of results obtained with CPMD should acknowledge its use by an appropriate citation (ref. to CPMD Homepage)
Setup
You should use the module command to load the proper environment as follows:
module load cpmd
You can either type this command every time you intend to use CPMD within a new session, or you can automatically load it by including it in your .profile or .login script.
How to Run CPMD on the CRAY XT5
Job script using PBS:
#!/bin/bash
#PBS -l mppwidth=128
#PBS -l walltime=08:00:00
#PBS -N test_128
#PBS -e test_128.sterr
#PBS -o test_128.stout
#PBS -V
#
# WORKING directory
export WRK=$PBS_O_WORKDIR
cd $WRK
#
# set the SCRATCH directory
export SCR=${SCRATCH}/${PBS_JOBNAME}.${PBS_JOBID}
mkdir -p $SCR
#
export NO_STOP_MESSAGE=" "
# set CPMD environment and run
export PP_LIBRARY_PATH=$WRK
export INP=$WRK/input
export OUT=$WRK/output
export EXE=cpmd.x
#
cd $SCR
aprun -n 128 $EXE $INP > $OUT
cd ${WRK}
/bin/rm -rf $SCR