CP2K

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods and classical force fields. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

Availability and Restrictions

Versions

ORCA is available on the OSC clusters. These are the versions currently available:

VERSION ruby owens pitzer notes
6.1     X*  
* Current default version

You can use module spider cp2k to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access

CP2K is available to all OSC users.

Publisher/Vendor/Repository and License Type

CP2K, GNU General Public License

Usage

Usage on Pitzer

Set-up

CP2K usage is controlled via modules. Load one of the CP2K modulefiles at the command line, in your shell initialization script, or in your batch scripts. To load the default version of CP2K module, use module load cp2k. To select a particular software version, use module load cp2k/version. For example, use module load cp2k/6.1to load CP2K version 6.1 on Pitzer. 

IMPORTANT NOTE: You need to load correct compiler and MPI modules before you use CP2K. In order to find out what modules you need, use module spider orca/{version}.

Batch Usage

When you log into pitzer.osc.edu you are actually logged into a linux box referred to as the login node. To gain access to the mutiple processors in the computing environment, you must submit your job to the batch system for execution. Batch jobs can request mutiple nodes/cores and compute time up to the limits of the OSC systems. Refer to Queues and Reservations and Batch Limit Rules for more info.  Batch jobs run on the compute nodes of the system and not on the login node. It is desirable for big problems since more resources can be used.

Interactive Batch Session

For an interactive batch session one can run the following command:

qsub -I -l nodes=1:ppn=1 -l walltime=00:20:00

which requests one core (-l nodes=1:ppn=1), for a walltime of 20 minutes (-l walltime=00:20:00). You may adjust the numbers per your need.

Non-interactive Batch Job

batch script can be created and submitted for a serial or parallel run. You can create the batch script using any text editor you like in a working directory on the system of your choice. Below is the example batch script for a parallel run:

#PBS -N cp2k_popt_test
#PBS -l walltime=0:10:0
#PBS -l nodes=2:ppn=40
cd $PBS_O_WORKDIR
module load gnu/4.8.5
module load mvapich2/2.3
module load cp2k/6.1
module list

cd $PBS_O_WORKDIR
pbsdcp -p job.inp $TMPDIR
cd $TMPDIR
mpiexec -np $PBS_NP cp2k.popt -o job.out.$PBS_JOBID -i job.inp
pbsdcp -g job.out $PBS_O_WORKDIR 

Further Reading

General documentation is available from the CP2K website.

Supercomputer: 
Service: