exercises:2019_conexs_newcastle:ex0
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exercises:2019_conexs_newcastle:ex0 [2019/09/10 16:40] – [Launching a CP2K calculation] abussy | exercises:2019_conexs_newcastle:ex0 [2019/09/10 16:57] – [Launching a CP2K calculation] abussy | ||
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The next paragraph specifies a bunch of indications for the queue system which we do not need to understand and should not modify. | The next paragraph specifies a bunch of indications for the queue system which we do not need to understand and should not modify. | ||
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+ | The `module load` line indicates which (available) version of CP2K to use and the final line is the actual launch command. | ||
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+ | Look at the structure of that last line. `/ | ||
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+ | To launch the calculation, | ||
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+ | |||
+ | < | ||
+ | sbatch cp2k.sh | ||
+ | </ | ||
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+ | Note that this specific example will fail, as you do not have access to the `nconexs03` directory. | ||
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+ | ==== Keeping track of your job ==== | ||
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+ | There are a few very useful (terminal) commands that you can use to keep track of your calculations. First of which is the | ||
+ | |||
+ | |||
+ | < | ||
+ | squeue -u nconexs## | ||
+ | </ | ||
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+ | |||
+ | which informs you about the state of your calculation (whether it is in the queue, or if it is currently running, and also the job id). | ||
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+ | If you want to kill your job, you can do so using the `scancel` command: | ||
+ | |||
+ | < | ||
+ | scancel jobid(obtained with squeue) | ||
+ | </ | ||
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+ | |||
+ | Finally you can also follow the state of your calculation by checking the output file as it is written using the `tail` command: | ||
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+ | |||
+ | < | ||
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+ | tail -f path_to_your_output_file | ||
+ | </ | ||
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+ | |||
+ | This command can be exited by pressing `Ctrl+c` | ||
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+ | |||
+ | |||
+ |
exercises/2019_conexs_newcastle/ex0.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1