4. Contact Us
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.
Step 1: Please register to UTM HPC Account
Step 2: HPC admin (firstname.lastname@example.org) will sent HPC account to your email.
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.
#PBS -q bigmem
#PBS -l nodes=1:ppn=8
#PBS -N test-cp2k
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|
|qsub -q hpc pbs-script|