CP2K

• General Information
•  Usage on Vilje
  • Sample CP2K Job Script
• Test case: Geometry Optimization
• Further Information

General Information

Home page	Version	Module dependencies
		Compiler	MPT
www.cp2k.org	2.6	intelcomp/15.0.1	mpt/2.10
	3.0	intelcomp/16.0.1	mpt/2.13
	4.1	intelcomp/17.0.0	mpt/2.14

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials.

The CP2K installations on Vilje include support for Hartree-Fock exchange (libint) and the exchange-correlation functionals library (libxc).

 Usage on Vilje

Load one the cp2k, and the corresponding intel compiler and mpt modules to use CP2K on Vilje:

$ module load intelcomp/17.0.0 mpt/2.14 cp2k/4.1

Sample CP2K Job Script

#!/bin/bash
###################################################
#
#  CP2K job
#
###################################################
#
#PBS -N test
#PBS -A nn1234k
#PBS -l select=2:ncpus=32:mpiprocs=16
#PBS -l walltime=24:00:00
#
 
module load intelcomp/17.0.0
module load mpt/2.14
module load cp2k/4.1
 
case=$PBS_JOBNAME
 
cd $PBS_O_WORKDIR
 
# Create (if necessary) the working directory
w=/work/$PBS_O_LOGNAME/cp2k/$case
if [ ! -d $w ]; then mkdir -p $w; fi
 
# Copy inputfiles and move to working directory
cp $case.inp $w
cd $w

export MPI_BUFS_PER_PROC=1024

mpiexec_mpt cp2k.popt $case.inp

Test case: Geometry Optimization

This test case illustrate how to relax the structure of a system (without changing the cell dimensions) using CP2K. The relaxation of a water (H₂O) molecule is used as an example.

See the CP2K Tutorials web page for a detailed description of this test case.

1. Unpack the test case files

$ tar xf /sw/sdev/Modules/cp2k/cp2k-4.1/share/H2O.tar

2. Replace nn1234k with your project account number in the cp2k.pbs job script, and submit the job to the queuing system

$ qsub cp2k.pbs

3. When the job has finished, check the output file and compare with the output H20.out included in test case.

Further Information

• CP2K Reference Manual