Deprecated: Use of this version of CP2K is deprecated. More information on our Applications Support and Retention Policy.
There is a newer version of CP2KCP2K 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.
Accessing CP2K 8.1-foss-2020b
To load the module for CP2K 8.1-foss-2020b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):
module load CP2K/8.1-foss-2020b
There is a GPU enabled version of this module: CP2K 8.1-fosscuda-2020b
BEAR Apps Version
For more information visit the CP2K website.
This version of CP2K has a direct dependency on: FFTW/3.3.8-gompi-2020b foss/2020b Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k libxc/4.3.4-GCC-10.2.0 libxsmm/1.16.1-GCC-10.2.0 PLUMED/2.6.2-foss-2020b
These versions of CP2K are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.
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Last modified on 1st June 2021