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. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. (Detailed overview of features.)

CP2K is written in Fortran 2003 and can be run efficiently in parallel using a combination of multi-threading, MPI, and CUDA. It is freely available under the GPL license. It is therefore easy to give the code a try, and to make modifications as needed.

About CP2K

You can check for available version on MOGON using

module av chem/CP2K

Benchmarks #

MOGON II #

We ran H2O-DFT-LS Benchmark (compare https://www.cp2k.org/performance#h2o-64) In the simplest case you can submit a cp2k-job like this:

#!/bin/bash
#========[ + + + + MOGON Script Engine v0.321 + + + + ]========#
#
#           Wiki:  https://mogonwiki.zdv.uni-mainz.de
#   Chat Support:  https://mattermost.gitlab.rlp.net/hpc-support
# Ticket Support:  hpc@uni-mainz.de

#========[ + + + + Job Information + + + + ]========#
#SBATCH --mail-user=user@uni-mainz.de
#SBATCH --account=<account>
#SBATCH --mail-type=ALL
#SBATCH --job-name=cp2k_benchmark
#SBATCH --output=psmp_N016_OMP16_MPI02_%x_%j.out
#SBATCH --error=psmp_N016_OMP16_MPI02_%x_%j.err

#========[ + + + + Job Description + + + + ]========#
#SBATCH --partition=parallel
#SBATCH --constrain=skylake
#SBATCH --time=0-00:10:00
#SBATCH --nodes=16
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=16

# Ensure OMP_NUM_THREADS is consistent with cpus-per-task above
export OMP_NUM_THREADS=2
export OMP_PLACES=cores

#========[ + + + + Modules + + + + ]========#
# Loading modules in the script ensures a consistent environment.
module purge
module load chem/CP2K/7.1-foss-2020b-psmp

# Launch the executable
srun --hint=nomultithread cp2k.psmp -i h20-dft-ls-4.inp