CP2K

Description

CP2K performs 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.

How to Access CP2K

NERSC uses modules to manage access to software. To use the default version of CP2K, type:

% module load cp2k

Using CP2K on Franklin

There are two ways of running CP2K on franklin: submitting a batch job, or running interactively in an interactive batch session.

Sample Batch Script for CP2K on Franklin

#PBS -N myjob 
#PBS -q regular
#PBS -l mppwidth=16
#PBS -l walltime=08:00:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load cp2k

aprun -n 16 cp2k.popt test.in [PP-path] > test.out

Where, PP-path is the directory where the pseudo potential file resides. Then submit the job script using qsub command, eg., assume the job script name is test_cp2k.pbs,

% qsub  test_cp2k.pbs

Sample Interactive Batch Script for CP2K on Franklin

To request an interactive batch session, issue the command (e.g., requesting 16 PEs):

% qsub  -I -V -q interactive -l mppwidth=16

When the batch session is returned to you, issue the following commands:

%  cd $PBS_O_WORKDIR 
%  module load cp2k
%  aprun -n 16 cp2k.popt test.in [PP-path] > test.out 

Documentation

CP2K Information

Availability