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exercises:2019_conexs_newcastle:ex0

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exercises:2019_conexs_newcastle:ex0 [2019/09/10 16:59]
abussy [Going to the proper directory]
exercises:2019_conexs_newcastle:ex0 [2019/09/10 17:17] (current)
abussy [Launching a CP2K calculation]
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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. The `module load` line indicates which (available) version of CP2K to use and the final line is the actual launch command.
  
-Look at the structure of that last line. `/​nobackup/​nconexs03/​test.inp` is the path to your CP2K input file and `/​nobackup/​nconexs03/​test.out` that of your input file. You will have to edit those paths for your own calculation.+Look at the structure of that last line. `/​nobackup/​nconexs03/​test.inp` is the path to your CP2K input file and `/​nobackup/​nconexs03/​test.out` that of your input file. You will have to edit those paths for your own calculation. Note that in principle, you can use either absolute paths or relative paths.
  
 To launch the calculation,​ you have to run the `cp2k.sh` file. This is done via the `sbatch` command (to be typed in the PuTTY terminal): To launch the calculation,​ you have to run the `cp2k.sh` file. This is done via the `sbatch` command (to be typed in the PuTTY terminal):
exercises/2019_conexs_newcastle/ex0.txt ยท Last modified: 2019/09/10 17:17 by abussy