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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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