CP2K: Difference between revisions
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'''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''' 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. | ||
== Example job == | == Example job == <!--T:2--> | ||
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Here we will use the static calculation example from the [https://www.cp2k.org/howto:static_calculation CP2K website] | Here we will use the static calculation example from the [https://www.cp2k.org/howto:static_calculation CP2K website] | ||
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First, log into one of the Compute Canada clusters and download the needed files with the following commands: | First, log into one of the Compute Canada clusters and download the needed files with the following commands: | ||
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Then, in that directory, create the following job submission script, with the account name changed to the one you are using. | Then, in that directory, create the following job submission script, with the account name changed to the one you are using. | ||
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To submit this job, execute: | To submit this job, execute: | ||
sbatch mpi_job.sh | <!--T:7--> | ||
sbatch mpi_job.sh | |||
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To see if the job completed, run the command | To see if the job completed, run the command | ||
sq | <!--T:9--> | ||
sq | |||
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If your job is no longer listed, that means it has completed. | If your job is no longer listed, that means it has completed. | ||
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The output of CP2K will be located in the file Si_bulk8.out. There will also be an output file named slurm-*.out which should be empty if the calculation completed without error. | The output of CP2K will be located in the file Si_bulk8.out. There will also be an output file named slurm-*.out which should be empty if the calculation completed without error. | ||
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Revision as of 17:10, 18 June 2021
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.
Example job[edit]
Here we will use the static calculation example from the CP2K website
First, log into one of the Compute Canada clusters and download the needed files with the following commands:
wget https://www.cp2k.org/_media/static_calculation.tgz tar xvfz static_calculation.tgz cd static_calculation/sample_output_no_smearing
Then, in that directory, create the following job submission script, with the account name changed to the one you are using.
#!/bin/bash
#SBATCH --account=def-someuser
#SBATCH --ntasks=4 # number of MPI processes
#SBATCH --mem-per-cpu=4G # memory; default unit is megabytes
#SBATCH --time=0-00:15 # time (DD-HH:MM)
module load cp2k/7.1
srun cp2k.popt -o Si_bulk8.out Si_bulk8.inp
To submit this job, execute:
sbatch mpi_job.sh
To see if the job completed, run the command
sq
If your job is no longer listed, that means it has completed.
The output of CP2K will be located in the file Si_bulk8.out. There will also be an output file named slurm-*.out which should be empty if the calculation completed without error.