CP2K

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

Availability

!!! warning “MPI Support on CPU” For MPI support for images from dockerhub use dev20220519 and newer images.

!!! warning “MPI Performance on Perlmutter GPU” The docker:nvcr.io/hpc/cp2k:v9.1.0 image has MPI support but multinode performance may not be optimal due to MPI ABI issues that are being actively addressed.

Support

The CP2K Reference Manual provides details on how to set up calculations and the various options available.

For questions about CP2K usage that are not specific to NERSC, please consult the CP2K Forum and CP2K FAQ.

CP2K at NERSC

Perlmutter

CPU

```slurm

!/bin/bash

SBATCH –image docker:cp2k/cp2k:2022.1

SBATCH –nodes 1

SBATCH –cpus-per-task 2

SBATCH –ntasks-per-node 128

SBATCH –constraint cpu

SBATCH –qos debug

SBATCH –time-min 5

SBATCH –time 30

srun shifter –entrypoint cp2k -i H2O-64.inp ```

GPU

```slurm

!/bin/bash

SBATCH –image docker:nvcr.io/hpc/cp2k:v9.1.0

SBATCH –nodes 1

SBATCH –cpus-per-task 32

SBATCH –gpus-per-task 1

SBATCH –ntasks-per-node 4

SBATCH –constraint gpu

SBATCH –qos debug

SBATCH –time-min 5

SBATCH –time 30

SBATCH -A

export OMP_NUM_THREADS=16 srun –cpu-bind cores –mpi pmi2 –module gpu shifter –entrypoint cp2k -i H2O-256.inp ```

Performance

Performance of CP2K can vary depending on the system size and run type. The multi-node scaling performance depends on the amount of work (i.e., number of atoms) per MPI rank. It is recommended to try a representative test case on different numbers of nodes to see what gives the best performance.

User Contributed Information

• User contributions (tips, etc.) are welcome!