Overview
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.
For more information, see the CP2K web site
How to use
First you need to decide on the version of the software you want to use. Use
$ module avail cp2k
to check what versions are available. We recommend using the latest version available. For example, to load the 7.1.0 version of cp2k use
$ module load cp2k/8.1.0
For more details on using modules see our software applications guide.
Here is an example of a parallel cp2k job.
The example pbs job script cp2k_pbs uses a fictitious project a99, using 48 cpus, and is submitted to run within 10 minutes of wall clock time, and 64 GiB of memory.
#!/bin/bash #PBS -P a99 #PBS -l ncpus=48 #PBS -l mem=64GB #PBS -l walltime=10:00:00 #PBS -l software=cp2k #PBS -l wd # Load module, always specify version number. module load cp2k/8.1.0 # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` mpirun cp2k.psmp your-input-file-name
To submit the job to the queueing system:
$ qsub cp2k_pbs
Special note for running cp2k v9.1.0 and v2022.1 on multiple nodes
An extra parameter -mca coll_hcoll_enable 0 needs to be added to mpirun line, so it should look like this:
mpirun -mca coll_hcoll_enable 0 cp2k.psmp your-input-file-name
Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali
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