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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 system.

CP2K website

Installed version​

Use module command to display information about installed version.

$ module avail cp2k

cp2k-2023.2/openmpi-4.1.5/gcc-13.1.0-openblas

Slurm script​

Please modify this script as required:

cp2k.slurm
#!/bin/bash -l

## Job Script script to be adapted as required ##

#SBATCH --job-name="MY_JOB_NAME" ## <---(modify me)
#SBATCH --output=%x.%J.out       ## %x=job name, %J=job id
#SBATCH --error=%x.%J.out
#SBATCH --time 24:00:00          ## 24h walltime ((hh:mm::ss)  <--- (modify me)
#SBATCH --partition=mpi2         ## mpi2 partition <---(modify me)
#SBATCH --ntasks=48              ## request 48 MPI tasks <---(modify me)
#SBATCH --mem=0                  ## request all node memory
#SBATCH --mail-user=<yourmail>@.yourdomain.fr   ##  <---(modify me)
#SBATCH --mail-type=END,FAIL     ## notify when job end/fail

## We strongly recommend using this command
module purge

module load cp2k-2023.2/openmpi-4.1.5/gcc-13.1.0-openblas

srun cp2k.popt -i model.inp

Submit job to Slurm:

$ sbatch cp2k.slurm