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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.

Using CP2K in SLURM batch jobs
(Command Line Interface)

Test CP2K

Load the modules

[user@umbrella]$ module purge
[user@umbrella]$ module load CP2K/2023.1-foss-2023a
Check commandline version of Application 
[user@umbrella]$ cp2k.popt --version
 CP2K version 2023.1
 Source code revision git:b888bd8
 cp2kflags: omp libint fftw3 libxc parallel scalapack xsmm plumed2 libvori libbqb
 ......
[user@umbrella]$ cp2k.psmp --version CP2K version 2023.1 Source code revision git:b888bd8 cp2kflags: omp libint fftw3 libxc parallel scalapack xsmm plumed2 libvori libbqb ......

CP2K SLURM sbatch jobscript example using Shared Memory

#!/bin/bash
#SBATCH --job-name=test_cp2k
#SBATCH --output=test_cp2k-%j.log
#SBATCH --partition=tue.default.q
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --mem-per-cpu=2gb
#SBATCH --time=00:05:00

module purge
module load CP2K/2023.1-foss-2023a
cp2k.psmp example.inp

CP2K SLURM sbatch jobscript example using MPI

#!/bin/bash
#SBATCH --job-name=test_cp2k
#SBATCH --output=test_cp2k-%j.log
#SBATCH --partition=tue.default.q
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=2gb
#SBATCH --time=00:05:00

module purge
module load CP2K/2023.1-foss-2023a
mpirun  -n ${SLURM_NTASKS} cp2k.popt example.inp

CP2K SLURM sbatch jobscript example using Shared Memory and MPI

#!/bin/bash
#SBATCH --job-name=test_cp2k
#SBATCH --output=test_cp2k-%j.log
#SBATCH --partition=tue.default.q
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=4
#SBATCH --mem-per-cpu=2gb
#SBATCH --time=00:05:00

module purge
module load CP2K/2023.1-foss-2023a
mpirun -n ${SLURM_NTASKS} cp2k.psmp example.inp