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.

Table of Contents

1. General Information
2. How to access the software
3. Example batch scripts

General Information

Following executables are available: cp2k.* cp2k_shell.* graph.*

Following versions are available:

• *.popt - MPI-parallelised version
• *.psmp - MPI- and OpenMP-parallelised (hybrid) version

That means, for MPI version of CP2K you call cp2k.popt binary, and for hybrid (MPI+OpenMP) cp2k.psmp

The Data directory path has been set using $CP2K_DATA_DIR environment variable. Change/unset if needed.

How to access the software

You have to load additional modules until you can load CP2K

module load GCC/11.3.0
module load OpenMPI/4.1.4
module load CP2K/2022.1

Available CP2K versions can be listed with module spider CP2K. Specifying a version will list the needed modules: module spider CP2K/2022.1

Example batch scripts

MPI parallel job:

#!/usr/bin/zsh

### 12 processes, all on one node
#SBATCH --nodes=1
#SBATCH --ntasks=12

### Limit for maximum memory per slot (in MB)
#SBATCH --mem-per-cpu=3900

### The time limit for the job in minutes (reaching this time limit, the process is signaled and killed)
#SBATCH --time=80

### load the necessary module files
module load GCC/11.3.0
module load OpenMPI/4.1.4
module load CP2K/2022.1

### start the MPI binary
$MPIEXEC $FLAGS_MPI_BATCH cp2k.popt U.inp

Hybrid (MPI+OpenMP) parallel job (two nodes, no BCS)

#!/usr/bin/zsh

### Hybrid Job with 4 MPI Processes in groups to 24 threads per process
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=24

#################
# ATTENTION !!! #
#################
# Divide the needed memory per task through the cpus-per-task, as slurm requests memory per cpu, not per task !
# Example:
# You need 24 GB memory per task, you have 24 cpus per task ordered
# order 24GB/24 -> 1G memory per cpu (i.e., per thread)
#SBATCH --mem-per-cpu=1850

### The time limit for the job in minutes (reaching this time limit, the process is signaled and killed)
#SBATCH --time=80

### load the necessary module files
module load GCC/11.3.0
module load OpenMPI/4.1.4
module load CP2K/2022.1

### start the hybrid binary
$MPIEXEC $FLAGS_MPI_BATCH cp2k.psmp U.inp

• https://www.cp2k.org/
• CP2K is a Fortran program and Fortran programs (especially OpenMP programs) are known to consume a lot of stack space. As now the default stack limit is set to 'unlimited' you do not need to issue any additional command.