CP2K

Description

From the CP2K home page: CP2K is a program 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. CP2K is written in Fortran 95 and can be run efficiently in parallel. However, you’ll find all versions of the CP2K code come with little documentation and without any warranty.

• CP2K Home Page

Version

• 2.3.43 (9 January 2013), compiled against
  • Intel 12.1.0
  • OpenMPI 1.6.1

Authorized Users

• CIRCE account holders

Platforms

• CIRCE cluster

Modules

CP2K requires the following module file with prerequisites to run:

• apps/cp2k/2.3.43

See Modules for more information.

Running CP2K on CIRCE

Please reference the CP2K home page for information on configuring the application inputs for execution.

Once you’re ready to execute a job, you’ll need to create a submission script:

#!/bin/sh
#SBATCH --job-name=cp2k_test
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=8 
#SBATCH --time=01:00:00

#### Slurm 4 node, 8 processor CP2K test to run for 1 hour.

module load apps/cp2k/2.3.43

mpirun cp2k.popt -i H2O-32.inp 

This script will request 4 nodes with 8 processors per node for an MPI job totaling 32 processors using the input file H20-32.inp.

Next, you can change to your job’s directory, and run the sbatch command to submit the job:

cd my/job/directory
sbatch ./cp2k-test.sh

• You can view the status of your job with the “squeue -u <username>” command

Benchmarks and Tests

The following folders contain input parameters for known CP2K tests:

• /apps/cp2k/2.3-01082013/tests

Vendor Documentation

• http://www.cp2k.org/tutorials
• http://manual.cp2k.org/

Reporting Bugs

Report bugs with CP2K to the IT Help Desk: rc-help@usf.edu