software:cp2k

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 I/II using

module av chem/CP2K

We ran H2O-64 benchmark and H20- In the simplest case you can submit a cp2k-job like this:

#!/bin/bash
#-----------------------------------------------------------------
# Example SLURM job script to run GROMACS with MPI on Mogon I.
#
# This script requests 128 cores on two node. The job
# will have access to all the memory in the nodes.  
#-----------------------------------------------------------------
 
#SBATCH -J mycp2kjob          # Job name
#SBATCH -o mycp2kjob.%j.out   # Specify stdout output file (%j expands to jobId)
#SBATCH -p nodeshort          # Parition name
#SBATCH -N 2                  # Total number of nodes requested (64 cores/node)
#SBATCH -t 00:30:00           # Run time (hh:mm:ss) - 0.5 hours
 
#SBATCH -A <account>             # Specify allocation to charge against
 
# Load all necessary modules if needed (these are examples)
# Loading modules in the script ensures a consistent environment.
module purge 
module load chem/CP2K/4.1-intel-2016.04 
 
# Launch the executable
srun -n 64 -c 2 cp2k.popt <options> -i <inputfile> -o <outputfile>

Benchmarks

H2O-64 Benchmark (compare https://www.cp2k.org/performance#h2o-64) Run time as function of number of nodes. The numbers above the lines indicate the used cpus per rank (Option -c ). The performance difference between versions 2.5.1 and 4.1 is small. It seems like 2.5.1 is slightly slower for small number of nodes but slightly faster than 4.1 for big number of nodes.

Discussion

  • software/cp2k.txt
  • Last modified: 2018/05/03 11:38
  • by henkela