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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

This program is currently available at NERSC on Carver, Hopper, and Edison.  NERSC uses modules to manage access to software. To use the default version of CP2K, type:

% module load cp2k

Using CP2K on Hopper

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

Sample Batch Script for CP2K on Hopper

#PBS -N myjob
#PBS -q regular
#PBS -l mppwidth=24
#PBS -l walltime=08:00:00
#PBS -j oe
#PBS -V

cd $PBS_O_WORKDIR
module load cp2k

aprun -n 24 cp2k.popt test.in > test.out

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 Hopper

To request an interactive batch session, issue the command (e.g., requesting 24 PEs):

% qsub -I -V -q interactive -l mppwidth=24

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

% cd $PBS_O_WORKDIR
% module load cp2k
% aprun -n 24 cp2k.popt test.in > test.out

Documentation

CP2K Information

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
CP2K carver applications/ material sciences 2.4 cp2k/2.4 2013-09-02
CP2K carver applications/ material sciences 2.5.1 cp2k/2.5.1 2014-04-01
CP2K carver applications/ material sciences 2010.06.22 cp2k/2010.06.22 2012-01-13
CP2K carver applications/ material sciences 2011.10.05 cp2k/2011.10.05 2012-01-13
CP2K edison applications/ material sciences 2.3 cp2k/2.3 2013-04-16 2013-04-16
CP2K edison applications/ material sciences 2.4 cp2k/2.4 2013-09-02
CP2K edison applications/ material sciences 2.5.1 cp2k/2.5.1 2014-03-31
CP2K hopper applications/ material sciences 2.1.534 cp2k/2.1.534 2011-02-20 2011-02-20
CP2K hopper applications/ material sciences 2.4 cp2k/2.4 2013-09-01
CP2K hopper applications/ material sciences 2.5.1 cp2k/2.5.1 2014-04-01
CP2K hopper applications/ material sciences 2011.10.05 cp2k/2011.10.05 2012-01-13