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CP2K

Table of contents

General information

CP2K is a freely available program, written in Fortran 95, 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.

Licensing

The sources of CP2K are free for all users (GPL license) and all versions of the code are available from CVS.

Please visit the CP2K-webpage for complete information and documentation.

Installed Versions

The following version 2.0.0 of CP2K is available on the HLRB-II and Linux-Cluster.

How to run CP2K

Before running CP2K jobs, please load the module environment appropriate first after login to one of our system (HLRB-II or Linux-Cluster) via:

 module load cp2k

Serial execution of CP2K

After loading the module of CP2K, the executables files are in:

echo $CP2K_BIN

You can call the sequential execution of CP2K on SuperMUC or Linux-Cluster via:

cp2k inputfilename or cp2k -n 1 inputfilename

Parallel execution of CP2K on Linux-Cluster and SuperMUC

 

Linux-Cluster (SGE)

Linux-Cluster (Serial job on SGE)

 
#!/bin/bash
#$-o $HOME/mydir/myjob.$JOB_ID.out -j y 
#$ -N myjob
#$ -l h_rt=10:00:00
#$ -M wrzlprmft@mydomain
#$-l march=x86_64
#$ -pe mpi_8 8
. /etc/profile
cd mydir              
module load  cp2k
cp2k -n 8  my-job.inp
 

#!/bin/bash
#$-o $HOME/mydir/myjob.$JOB_ID.out -j y 
#$ -N myjob
#$ -l h_rt=10:00:00
#$ -M wrzlprmft@mydomain
#$-l march=x86_64
#$ -l mf=3000M
. /etc/profile

cd mydir
           
module load  cp2k
cp2k -n 1  my-job.inp

 

MPP-Cluster (SLURM)

SuperMUC (LoadLeveler)

 
#!/bin/bash
#SBATCH -o /home/cluster/<group>/<user>/mydir/cp2k.%j.out
#SBATCH -D /home/cluster/<group>/<user>/mydir
#SBATCH -J <job_name>
#SBATCH --clusters=mpp1
#SBATCH --get-user-env
#SBATCH --ntasks=32
#SBATCH --mail-type=end
#SBATCH --mail-user=<email_address>@<domain>
#SBATCH --export=NONE
#SBATCH --time=24:00:00

source /etc/profile.d/modules.sh

cd mydire <link to your data-set>  

module load cp2k

cp2k -n 32   inp.files >& out.log
 

#!/bin/bash
#@ wall_clock_limit = 24:00:00
#@ job_type = MPICH
#@ class = general
#@ node = 1
#@ tasks_per_node = 40
#@ initialdir = $(home)/mydir
#@ output = job$(jobid).out
#@ error = job$(jobid).err
#@ queue

. /etc/profile

cd  mydire <link to your data-set>                 

module load cp2k

cp2k -n 40  inp.files >& out.log

Then submit the job script using qsub (SGE), sbatch (SLURM) or llsubmit (LoadLeveler) commands.

e.g., assume the job script name is name-job.sh:

% qsub  name-job.sh

Documentation

After loading the appropriate module of CP2K, the directory below contain the CP2K documentation as it comes with the source code:

 % echo $CP2K_DOC

Please consult the CP2K-webpage for more documentation.

Examples

After loading the environment appropriate module, the CP2K the examples are in:

%echo $CP2K_EXAMPLES

Example of strong scaling on HLRB-II

uo2

Support

If you have any questions or problems with the installed version of CP2K on the different LRZ platforms, please don't hesitate to contact Dr. M. Allalen: allalen_at_lrz.de.