CP2K-2.4 Car-Parrinello MD and general QCContrary to CPMD the newer CP2K is an open source quantum chemistry package that can be installed precompiled for Ubuntu Linux 14.04. The newest version is cp2k-2.5 (Feb. 26,2014), not yet available on Ubuntu-14.04 as a packaged download.
Just run the following three commands in a terminal to become operational:
sudo apt-get update
sudo apt-get install cp2k installs version 2.4.0
sudo apt-get install mpi
cp2k.popt and its symbolically linked cp2k is now installed in /usr/bin and ready to be run from any directory. The many additional files like Basis-sets, (Pseudo)Potentials a.o. are installed in /usr/share/cp2k and will be found by cp2k.
open MPI is similarly installed in /usr/bin together with the communication software ssh-server, ssh-client. You may prefer MPICH-2 or -3. cp2k has been compiled with mpi support.
cp2k runs on a single CPU like this:
cp2k inputfile > outputfile
or on the np cores of an SMP enclosure like this (assuming one 4 core node):
mpiexec -np 4 cp2k inputfile > outputfile
or on parallel operating machines in this manner:
mpiexec -f machinefile -np 4 cp2k ~/cp2kproj/inputfile > ~/cp2kproj/outputfile
where machinefile (a text file) contains the names or IP addresses (one per line) of the combined nodes. The nodes must be reachable without having to enter a password. Look into the manpages of mpirun and ssh.
Information on CP2K can be found abundantly on the internet. A fine tutorial for beginners wanting to write an inputfile is from Sébastien Le Roux and can be downloaded.
General background, many tutorials and a manual from the developers www.cp2k.org
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