CP2K 2024.3-foss-2023a-CUDA-12.1.1

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 2024.3-foss-2023a-CUDA-12.1.1

To load the module for CP2K 2024.3-foss-2023a-CUDA-12.1.1 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load CP2K/2024.3-foss-2023a-CUDA-12.1.1

There is a CPU version of this module: CP2K 2024.3-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-icelake (GPUs: NVIDIA A100, NVIDIA A30)

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the CP2K website.

Dependencies

This version of CP2K has a direct dependency on: CUDA/12.1.1 FFTW/3.3.10-GCC-12.3.0 foss/2023a Libint/2.7.2-GCC-12.3.0-lmax-6-cp2k libvori/220621-GCCcore-12.3.0 libxc/6.2.2-GCC-12.3.0 libxsmm/1.17-GCC-12.3.0 PLUMED/2.9.0-foss-2023a spglib/2.5.0-GCCcore-12.3.0

Other Versions

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

Last modified on 28th November 2024