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¶

Support¶

The CP2K Reference Manual provides details on how to setup 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.

If you need to make your own customized build of CP2K the Makefile and build script used to create NERSC's modules are available.

CP2K at NERSC¶

Perlmutter¶

CPU¶

#!/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¶

#!/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 <account>

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 of the code depends on the amount of work (or number of atoms) per MPI rank. It is recommended to try a representative test case on different number of nodes to see what gives the best performance.

User Contributed Information¶

• User contributions (tips/etc) are welcome!