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

% module load cp2k

Using CP2K on Edison and Cori

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

Sample Batch Script for CP2K on Edison

#!/bin/bash -l 
#SBATCH -p regular
#SBATCH -N 2
#SBATCH -t 8:00:00
#SBATCH -J test_cp2k
#SBATCH -o test_cp2k.o%j

module load cp2k

srun -n 48 cp2k.popt test.in > test.out #for Edison

#srun -n 64 cp2k.popt test.in > test.out #for Cori, use this line

Then submit the job script using sbatch command, eg., assume the job script name is test_cp2k.slurm,

% sbatch test_cp2k.slurm

Running CP2K interactively on Edison and Cori

To request an interactive batch session, issue the command (e.g., requesting 2 nodes):

% salloc -N 2 -p debug -t 30:00

When the batch session prompts, issue the following commands:

% module load cp2k
% srun -n 48 cp2k.popt test.in > test.out #for Edison

or for Cori,

% srun -n 64 cp2k.popt test.in > test.out #for Cori

Documentation

CP2K Information

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
CP2K cori applications/ material sciences 20151021_plumed cp2k/20151021_plumed 2015-12-17
CP2K cori applications/ material sciences 20160329 cp2k/20160329 2016-03-30
CP2K cori applications/ material sciences 3.0 cp2k/3.0 2016-06-30 2016-06-30
CP2K edison applications/ material sciences 2.3 cp2k/2.3 2013-04-16 2013-04-16
CP2K edison applications/ material sciences 2.5.1 cp2k/2.5.1 2014-03-31
CP2K edison applications/ material sciences 2.5.1-gcc cp2k/2.5.1-gcc 2014-04-30 2016-08-31
CP2K edison applications/ material sciences 2.6.0-gcc cp2k/2.6.0-gcc 2015-04-24
CP2K edison applications/ material sciences 2.6.1-gcc cp2k/2.6.1-gcc 2015-05-04
CP2K edison applications/ material sciences 20160329 cp2k/20160329 2016-03-30