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
Availability
Package | Platform | Category | Version | Module | Install Date | Date Made Default |
---|---|---|---|---|---|---|
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 | hopper | applications/ material sciences | 2.1.534 | cp2k/2.1.534 | 2011-02-20 | 2011-02-20 |
CP2K | hopper | applications/ material sciences | 2011.10.05 | cp2k/2011.10.05 | 2012-01-13 |