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exercises:2019_conexs_newcastle:ex0

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exercises:2019_conexs_newcastle:ex0 [2019/09/10 16:57] – [Launching a CP2K calculation] abussyexercises:2019_conexs_newcastle:ex0 [2019/09/10 17:17] – [Launching a CP2K calculation] abussy
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 To browse to the same file in WinSCP, use the top right field (currently displaying `nconexs##`) and first go to `/ <root>`, then `nobackup` and finally your `nconexs##` directory. You should see the same files as in the WinSCP terminal. To browse to the same file in WinSCP, use the top right field (currently displaying `nconexs##`) and first go to `/ <root>`, then `nobackup` and finally your `nconexs##` directory. You should see the same files as in the WinSCP terminal.
  
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 +**You can edit files, create new files and directories, etc. either directly in the PuTTY terminal or using WinSCP**
 ===== Launching a CP2K calculation  ===== ===== 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 · Last modified: 2020/08/21 10:15 by 127.0.0.1