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.

Version

  • 2.3.43

Authorized Users

  • CIRCE account holders
  • SC account holders

Platforms

  • CIRCE cluster
  • SC cluster

Modules

CP2K requires the following module file to run:

  • apps/c2pk/2.3.43

Running CP2K on CIRCE

The CP2K user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

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

  • The script below (for testing, name it “cp2k-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue.
#!/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 test.inp 

 

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

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./cp2k-test.sh
  • You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

Benchmarks and Tests

The following folders contain input parameters for known CP2K tests:

  • /apps/cp2k/2.3-01082013/tests


More Job Information

See the following for more detailed job submission information:

Reporting Bugs

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