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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. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

Accessing CP2K on NLR's HPC Clusters#

There are 4 versions of CP2K available on NLR's HPC Clusters.

  • CPU Default
  • CPU Plumed
  • GPU Default
  • GPU Plumed

Runs of the GPU version must be launched from GPU login nodes kl5 or kl6. The modules for the GPU versions will only be visible from GPU login nodes. The CPU versions can only be seen/started from CPU login nodes.

Module load procedure:

CPU Default#

module reset
module load cp2k/2026.1-cpu-default

CPU Plumed#

module reset
module load cp2k/2026.1-cpu-plumed

GPU Default#

module reset
module load gcc
module load openmpi/5.0.3
module load cp2k/2025.2-gpu-default

GPU Plumed#

module reset
module load gcc
module load openmpi/5.0.3
module load cp2k/2025.2-gpu-plumed

As of 10/26/2026, the GPU versions are build using OpenMPI and must be launched using mpirun instead of srun.

The primary executable is cp2k.psmp. There are other utilities which are in the same directory as cp2k.psmp. These can be seen by running the command:

$(dirname $(which cp2k.psmp))

Below we have complete run scripts for the CPU and CPU versions of cp2k.psmp. The scripts encapsulate data files so they are runnable as is after you add you account information. Each script runs both the default and plumed versions which is redundant but done here for completeness.

These examples will run in a few seconds.

As written, the script will create a new directory for each run, go there and create the data file. If you want to use this script with your own data remove or replace all of the lines from cat > cp2k.inp <<'END_INPUT' to END_INPUT. (There cannot be a space after END_INPUT or the file creation will fail.)

The name of the input file is on the srun/mpirun line; in this case cp2k.inp. If you have a data file is in the starting directory you'll need to add lines to copy it to your execution directory. For example after the line cd $SLURM_JOBID add:

cp ../myinput cp2k.inp

Example run scripts#

Kestrel#

cp2k CPU example with encapsulated data file 
#!/bin/bash 
#SBATCH --time=1:00:00 
#SBATCH --partition=debug 
#SBATCH --nodes=1 
#SBATCH --exclusive 
#SBATCH --account=ACCOUNT

# make a directory for the run and go there 

mkdir -p $SLURM_JOBID 
cd $SLURM_JOBID 


# create an input file 

cat > cp2k.inp <<'END_INPUT' 
&GLOBAL 
  PRINT_LEVEL MEDIUM 
  PROJECT H2O-4 
  RUN_TYPE ENERGY 
&END GLOBAL 

&FORCE_EVAL 
  METHOD Quickstep 
  &DFT 
    CHARGE 0 
    LSD 
    &QS 
      METHOD PM6 
      &SE 
        ANALYTICAL_GRADIENTS T 
        &COULOMB 
          CUTOFF [angstrom] 12.0 
          RC_RANGE [bohr] 1.0 
        &END COULOMB 
        &EXCHANGE 
          CUTOFF [angstrom] 4.9325 
          RC_RANGE [bohr] 1.0 
          RC_TAPER [angstrom] 12.0 
        &END EXCHANGE 
      &END SE 
    &END QS 
    &SCF 
      EPS_SCF 1.0E-8 
      MAX_SCF 40 
      SCF_GUESS ATOMIC 
      &OT 
        MINIMIZER DIIS 
        N_DIIS 9 
        PRECONDITIONER FULL_SINGLE_INVERSE 
      &END OT 
      &OUTER_SCF 
        EPS_SCF 1.0E-8 
        MAX_SCF 5 
      &END OUTER_SCF 
      &PRINT 
        &RESTART OFF 
        &END RESTART 
      &END PRINT 
    &END SCF 
  &END DFT 
  &SUBSYS 
    &CELL 
      ABC 9.865 9.865 9.865 
    &END CELL 
    &COORD 
      O                  -0.083   4.218   0.070   H2O 
      H                  -0.431   3.397   0.609   H2O 
      H                   0.377   3.756  -0.688   H2O 
      O                  -0.740  -1.262  -0.029   H2O 
      H                  -1.272  -0.422  -0.099   H2O 
      H                  -0.403  -1.349   0.873   H2O 
    &END COORD 
    &KIND H 
    &END KIND 
    &KIND O 
    &END KIND 
    &TOPOLOGY 
      CONNECTIVITY OFF 
    &END TOPOLOGY 
  &END SUBSYS 
&END FORCE_EVAL 
END_INPUT


#save our script for a reference 

cat $0 > script 

# a simple timer
mytime () 
{
    now=`date +"%s.%N"`
    if (( $# > 0 )); then
        rtn=$(printf "%0.3f" `echo $now - $1 | bc`);
    else
       rtn=$(printf "%0.3f" `echo $now`);
    fi
    echo $rtn
}

#run it 

module reset
module load cp2k/2026.1-cpu-plumed 

echo running plumed version

T1=`mytime`
export OMP_NUM_THREADS=4
srun -n 8 cp2k.psmp cp2k.inp > cp2k_pl.out 
DT=`mytime $T1`
echo RUNTIME $DT

module reset
module load cp2k/2026.1-cpu-default  

echo running not plumed version
T1=`mytime`
export OMP_NUM_THREADS=4
srun -n 8 cp2k.psmp cp2k.inp > cp2k.out 
DT=`mytime $T1`
echo RUNTIME $DT
cp2k GPU example with encapsulated data file 
#!/bin/bash 
#SBATCH --time=1:00:00 
#SBATCH --partition=gpu-h100 
#SBATCH --gres=gpu:h100:4
#SBATCH --nodes=1 
#SBATCH --exclusive 
#SBATCH --account=ACCOUNT


# make a directory for the run and go there 

mkdir -p $SLURM_JOBID 
cd $SLURM_JOBID 


# create an input file 

cat > cp2k.inp <<'END_INPUT' 
&GLOBAL 
  PRINT_LEVEL MEDIUM 
  PROJECT H2O-4 
  RUN_TYPE ENERGY 
&END GLOBAL 

&FORCE_EVAL 
  METHOD Quickstep 
  &DFT 
    CHARGE 0 
    LSD 
    &QS 
      METHOD PM6 
      &SE 
        ANALYTICAL_GRADIENTS T 
        &COULOMB 
          CUTOFF [angstrom] 12.0 
          RC_RANGE [bohr] 1.0 
        &END COULOMB 
        &EXCHANGE 
          CUTOFF [angstrom] 4.9325 
          RC_RANGE [bohr] 1.0 
          RC_TAPER [angstrom] 12.0 
        &END EXCHANGE 
      &END SE 
    &END QS 
    &SCF 
      EPS_SCF 1.0E-8 
      MAX_SCF 40 
      SCF_GUESS ATOMIC 
      &OT 
        MINIMIZER DIIS 
        N_DIIS 9 
        PRECONDITIONER FULL_SINGLE_INVERSE 
      &END OT 
      &OUTER_SCF 
        EPS_SCF 1.0E-8 
        MAX_SCF 5 
      &END OUTER_SCF 
      &PRINT 
        &RESTART OFF 
        &END RESTART 
      &END PRINT 
    &END SCF 
  &END DFT 
  &SUBSYS 
    &CELL 
      ABC 9.865 9.865 9.865 
    &END CELL 
    &COORD 
      O                  -0.083   4.218   0.070   H2O 
      H                  -0.431   3.397   0.609   H2O 
      H                   0.377   3.756  -0.688   H2O 
      O                  -0.740  -1.262  -0.029   H2O 
      H                  -1.272  -0.422  -0.099   H2O 
      H                  -0.403  -1.349   0.873   H2O 
    &END COORD 
    &KIND H 
    &END KIND 
    &KIND O 
    &END KIND 
    &TOPOLOGY 
      CONNECTIVITY OFF 
    &END TOPOLOGY 
  &END SUBSYS 
&END FORCE_EVAL 
END_INPUT


#save our script for a reference 
cat $0 > script 

# a simple timer
mytime () 
{
    now=`date +"%s.%N"`
    if (( $# > 0 )); then
        rtn=$(printf "%0.3f" `echo $now - $1 | bc`);
    else
       rtn=$(printf "%0.3f" `echo $now`);
    fi
    echo $rtn
}

#run it 

module reset
module load gcc
module load openmpi/5.0.3
module load cp2k/2025.2-gpu-plumed

echo running plumed version

T1=`mytime`
export OMP_NUM_THREADS=1
IRFLAG="-mca mtl ^ofi --mca btl ^ofi"
mpirun $IRFLAG -n 4 cp2k.psmp cp2k.inp > cp2k_pl.out 
DT=`mytime $T1`
echo RUNTIME $DT

module reset
module load gcc
module load openmpi/5.0.3
ml cp2k/2025.2-gpu-default  

echo running not plumed version
T1=`mytime`
export OMP_NUM_THREADS=1
IRFLAG="-mca mtl ^ofi --mca btl ^ofi"
mpirun $IRFLAG -n 4 cp2k.psmp cp2k.inp > cp2k.out 
DT=`mytime $T1`
echo RUNTIME $DT