CP2K

CP2K is a freely available quantum chemistry and solid state physics program package to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

Availability / Target HPC systems

  • Meggie parallel computer (untested)
  • TinyGPU (still some build errors …)

Notes

TBD

Sample job scripts

#!/bin/bash -l
#
#SBATCH --nodes=2
#SBATCH --tasks-per-node=20
#SBATCH --time=01:00:00
#SBATCH --job-name=name
#SBATCH --export=NONE

# do not export environment variables
unset SLURM_EXPORT_ENV

module load cp2k/8.1-gcc8.2.0-impi-mkl-k47hix

mpirun -n 2 cp2k.popt -i input.inp -o logfile.out

Further information

Mentors