CP2K

Overview

CP2K is a quantum chemistry and solid state physics software package that performs atomistic simulations of solid state, liquid, molecular, and biological systems. It provides two main methods for electronic structure calculations: the Quickstep method for mixed Gaussian and plane-wave (GPW) and Gaussian and augmented plane-wave (GAPW) calculations, and SIRIUS for plane-wave DFT calculations. Both methods are GPU-accelerated and can be used as the basis for ab-initio molecular dynamics simulations.

Package Details

Application or Library

Version

Short Description

CP2K

2026.1

Quantum chemistry and molecular simulations

DBCSR

2.9.1

Sparse matrix operations library

SIRIUS

7.10.0

Plane-wave DFT library

ROCm

7.0.2

AMD GPU runtime

Cray MPICH

9.1.0

MPI implementation for parallel execution

Usage

To use CP2K, load the required modules:

module load gcc-native/14.2
module load cray-mpich/9.1.0
module load rocm/7.0.2
module load cp2k/2026.1-gpu-mpi-omp

Beginner’s Guide

For new users of CP2K, an illustration of the workflow for a Quickstep DFT energy calculation is provided below. Let us use a system of 32 water molecules as an example.

0. Prepare a working directory.

Before running a calculation, we need a working directory with the necessary input files and basis sets. Your project directory is a good place to start. For example, if your project directory is /lustre/orion/<project id>, you might create a working directory named cp2k-water-example in the scratch space like:

mkdir -p /lustre/orion/<project id>/scratch/cp2k-water-example
cd /lustre/orion/<project id>/scratch/cp2k-water-example

1. Prepare the input file (input.in).

Now, we need an input file which describes the system and the calculation parameters. A simple input file for 32 water molecules might look like this:

&GLOBAL
    PROJECT H2O-32
    RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
    METHOD QS                                               ! Quickstep method for mixed Gaussian and plane-wave calculations
    &DFT
        BASIS_SET_FILE_NAME GTH_BASIS_SETS                  ! The name of the file containing the basis sets
        POTENTIAL_FILE_NAME POTENTIAL                       ! The name of the file containing the pseudopotentials
        &MGRID
            CUTOFF 280                                      ! Plane-wave cutoff energy in Ry
        &END MGRID
        &SCF
            SCF_GUESS ATOMIC                                ! Initial guess for the SCF procedure
        &END SCF
        &XC
            &XC_FUNCTIONAL PBE                              ! Exchange-correlation functional
            &END XC_FUNCTIONAL
        &END XC
    &END DFT
    &SUBSYS
        &CELL
            ABC 9.8528 9.8528 9.8528                        ! Cell dimensions in Angstroms
        &END CELL
        # 32 H2O (TIP5P,1bar,300K) a = 9.8528
        &COORD                                              ! Atomic coordinates
            O       2.280398       9.146539       5.088696
            O       1.251703       2.406261       7.769908
            O       1.596302       6.920128       0.656695
            O       2.957518       3.771868       1.877387
            O       0.228972       5.884026       6.532308
            O       9.023431       6.119654       0.092451
            O       7.256289       8.493641       5.772041
            O       5.090422       9.467016       0.743177
            O       6.330888       7.363471       3.747750
            O       7.763819       8.349367       9.279457
            O       8.280798       3.837153       5.799282
            O       8.878250       2.025797       1.664102
            O       9.160372       0.285100       6.871004
            O       4.962043       4.134437       0.173376
            O       2.802896       8.690383       2.435952
            O       9.123223       3.549232       8.876721
            O       1.453702       1.402538       2.358278
            O       6.536550       1.146790       7.609732
            O       2.766709       0.881503       9.544263
            O       0.856426       2.075964       5.010625
            O       6.386036       1.918950       0.242690
            O       2.733023       4.452756       5.850203
            O       4.600039       9.254314       6.575944
            O       3.665373       6.210561       3.158420
            O       3.371648       6.925594       7.476036
            O       5.287920       3.270653       6.155080
            O       5.225237       6.959594       9.582991
            O       0.846293       5.595877       3.820630
            O       9.785620       8.164617       3.657879
            O       8.509982       4.430362       2.679946
            O       1.337625       8.580920       8.272484
            O       8.054437       9.221335       1.991376
            H       1.762019       9.820429       5.528454
            H       3.095987       9.107088       5.588186
            H       0.554129       2.982634       8.082024
            H       1.771257       2.954779       7.182181
            H       2.112148       6.126321       0.798136
            H       1.776389       7.463264       1.424030
            H       3.754249       3.824017       1.349436
            H       3.010580       4.524142       2.466878
            H       0.939475       5.243834       6.571945
            H       0.515723       6.520548       5.877445
            H       9.852960       6.490366       0.393593
            H       8.556008       6.860063      -0.294256
            H       7.886607       7.941321       6.234506
            H       7.793855       9.141028       5.315813
            H       4.467366       9.971162       0.219851
            H       5.758685      10.102795       0.998994
            H       6.652693       7.917443       3.036562
            H       6.711966       7.743594       4.539279
            H       7.751955       8.745180      10.150905
            H       7.829208       9.092212       8.679343
            H       8.312540       3.218330       6.528858
            H       8.508855       4.680699       6.189990
            H       9.742249       1.704975       1.922581
            H       8.799060       2.876412       2.095861
            H       9.505360       1.161677       6.701213
            H       9.920117      -0.219794       7.161006
            H       4.749903       4.186003      -0.758595
            H       5.248010       5.018415       0.403676
            H       3.576065       9.078451       2.026264
            H       2.720238       9.146974       3.273164
            H       9.085561       4.493058       9.031660
            H       9.215391       3.166305       9.749133
            H       1.999705       2.060411       1.927796
            H       1.824184       0.564565       2.081195
            H       7.430334       0.849764       7.438978
            H       6.576029       1.537017       8.482885
            H       2.415851       1.576460       8.987338
            H       2.276957       0.099537       9.289499
            H       1.160987       1.818023       4.140602
            H       0.350256       2.874437       4.860741
            H       5.768804       2.638450       0.375264
            H       7.221823       2.257514       0.563730
            H       3.260797       5.243390       5.962382
            H       3.347848       3.732214       5.988196
            H       5.328688       9.073059       5.982269
            H       5.007063       9.672150       7.334875
            H       4.566850       6.413356       3.408312
            H       3.273115       7.061666       2.963521
            H       3.878372       7.435003       6.843607
            H       3.884673       6.966316       8.283117
            H       5.918240       3.116802       5.451335
            H       5.355924       2.495093       6.711958
            H       5.071858       7.687254      10.185667
            H       6.106394       7.112302       9.241707
            H       1.637363       5.184910       4.169264
            H       0.427645       4.908936       3.301903
            H       9.971698       7.227076       3.709104
            H      10.647901       8.579244       3.629806
            H       8.046808       5.126383       2.213838
            H       7.995317       4.290074       3.474723
            H       1.872601       7.864672       7.930401
            H       0.837635       8.186808       8.987268
            H       8.314696      10.115534       2.212519
            H       8.687134       8.667252       2.448452
        &END COORD
        &KIND H
            BASIS_SET TZV2P-GTH                             ! Basis set for hydrogen
            POTENTIAL GTH-PBE-q1                            ! Pseudopotential for hydrogen
        &END KIND
        &KIND O
            BASIS_SET TZV2P-GTH                             ! Basis set for oxygen
            POTENTIAL GTH-PBE-q6                            ! Pseudopotential for oxygen
        &END KIND
    &END SUBSYS
&END FORCE_EVAL

Note that the ! symbol followed by text indicates a comment.

2. Prepare the basis sets and pseudopotentials.

A Quickstep calculation requires the BASIS_MOLOPT and GTH_POTENTIALS data files referenced by BASIS_SET_FILE_NAME and POTENTIAL_FILE_NAME. These files are provided as part of the module and the environment variable CP2K_DATA_DIR points to their location. So, the user does not need to download the standard basis sets or pseudopotentials. The user can simply use the available ones by specifying in the input file:

BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME POTENTIAL

3. Prepare the job submission script.

To submit the calculation to the queue, we need a job submission script, like:

#!/bin/bash
#SBATCH -A <project id>
#SBATCH -J water-scf
#SBATCH -N 1
#SBATCH -p batch
#SBATCH -o %x-%j.out
#SBATCH -t 10:00

module load gcc-native/14.2
module load cray-mpich/9.1.0
module load rocm/7.0.2
module load cp2k/2026.1-gpu-mpi-omp

srun -N 1 -n 8 -c 7 --gpus-per-task=1 --gpu-bind=closest cp2k.psmp -i input.in > output.log

Here, we request 1 node, with 8 MPI ranks each bound to one GPU and 7 OpenMP threads, for 10 minutes. This example calculation only takes about one minute, so the requested time is sufficient. Adjust the resource requests and walltime as needed for larger systems.

4. Submit the job to the queue with sbatch.

Now we are ready to submit the job. Use the sbatch command to submit the job script to the queue:

sbatch <submit script>

Once in the queue, you can check the job status with squeue -u <username>. Once the job starts running, the output will be written to the file output.log as specified in the submit script.

Congratulations! You have successfully run a Quickstep DFT energy calculation with CP2K on Frontier. You can now analyze the output file and explore the results.