CP2K 2023.1-foss-2021b-CUDA-11.4.1

There is a newer version of CP2K

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.

Accessing CP2K 2023.1-foss-2021b-CUDA-11.4.1

To load the module for CP2K 2023.1-foss-2021b-CUDA-11.4.1 please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load CP2K/2023.1-foss-2021b-CUDA-11.4.1

There is a CPU version of this module: CP2K 2023.1-foss-2021b

BEAR Apps Version

2019b

More Information

For more information visit the CP2K website.

Dependencies

This version of CP2K has a direct dependency on: CUDA/11.4.1 FFTW/3.3.10-gompi-2021b foss/2021b Libint/2.6.0-GCC-11.2.0-lmax-6-cp2k libxc/5.1.6-GCC-11.2.0 libxsmm/1.17-GCC-11.2.0 NCCL/2.10.3-GCCcore-11.2.0-CUDA-11.4.1 PLUMED/2.8.0-foss-2021b

Other Versions

These versions of CP2K are available on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 21st January 2023