CP2K

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. You need to load the prerequisite compiler and MPI modules before you can load CP2K. To determine those modules, use module spider cp2k/7.1. 

Batch Usage

When you log into pitzer.osc.edu you are actually logged into the login node. To gain access to the vast resources 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:

sinteractive -A <project-account> -n 1 -t 00:20:00

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

Non-interactive Batch Job

A 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:

#!/bin/bash 
#SBATCH --nodes=2
#SBATCH --time=1:00:0
#SBATCH --account=<project-account>
#SBATCH --gres=pfsdir

module load  gnu/8.4.0 intelmpi/2019.7
module load cp2k/7.1
module list


cp job.inp $PFSDIR/job.inp
cd $PFSDIR
srun cp2k.popt -i job.inp -o job.out.$SLURM_JOB_ID 
cp job.out.$SLURM_JOB_ID $SLURM_SUBMIT_DIR/job.out.$SLURM_JOB_ID

This script uses the Scratch storage system, which is designed to synchronize storage across nodes temporarily, more information is available under the storage documentation in the "Further reading" section.