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CP2K

Description​

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

loading in CP2K library​

ml use /hpcapps/lib-edda/modules/all/Core
ml use /hpcapps/lib-chem/modules/all 

ml load CP2K