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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#

  • TinyGPU (still some build errors ...)

Sample job scripts#

Parallel job on Meggie#

#!/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#