CP2K

cp2k-logo

Contents

            1. Description

            2. Requirement

            3. How to run job CP2k using HPC

            4. Contact Us

Description:

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.
https://www.cp2k.org/

Requirement

Step 1: Please register to UTM HPC Account
Step 2: HPC admin (hpc@utm.my) will sent HPC account to your email.

How to run job CP2K using HPC

Submit a CP2K job

In the example below the input files Si_bulk8.inp will be run after submit a job using PBS script, pbs-script. For example, create a submission script file called pbs-script that contains the lines below. This example requests one node and eight processor cores.

#!/bin/sh

#PBS -q bigmem
#PBS -l nodes=1:ppn=8
#PBS -N test-cp2k

INP_FILE=Si_bulk8.inp

cd $HOME/cp2k/static_calculation/sample_output_no_smearing/
mpirun -np 8 cp2k.popt_mpich $INP_FILE > Si_bulk8.out 2>&1

Transfering Files & Submitting Job

Then, upload the submission script above and your input file to the HPC using WinSCP tool. To submit a job, please using a Putty tool and run the command below. How to access the HPC server, please go to our New User Guide page.
 

Submit the CP2K submission job to the queue:

Users can submit the job using two options as below. The pbs-script name below is the name of your submission script.

qsub -q bigmem pbs-script
OR
qsub -q hpc pbs-script
Please note that queue for hpc above have 8 core’s for each cluster/node so if you are using this cluster please make sure in the script, you state “ppn=8″ to make sure your job can run.

Contact Us

Any problem about HPC, please email to hpc@utm.my or our facebook (CP2K)