Installing cp2k on CentOS 6 via yum

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems.

If you are installing cp2k on the linux box, you may want to use the good old yum. Make sure you have EPEL repository on. For more information, do take a look at Repository of CentOS 6 and Scientific Linux 6

For serial cp2k

# yum install cp2k

For OpenMPI

# yum install cp2k-openmpi

For MPICH2

# yum install cp2k-mpich2