CP2K Open Source Molecular Dynamics

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exercises:2018_ethz_mmm:ethanol_2018

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exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 12:00] – dpasseroneexercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 15:37] – dpasserone
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 The exercise is executed on the virtual machine cluster. After creating a directory as usual, you can download the file from here: The exercise is executed on the virtual machine cluster. After creating a directory as usual, you can download the file from here:
-[[https://polybox.ethz.ch/index.php/s/F9fbv80JhdPTjPy|(tar file)]]+[[https://polybox.ethz.ch/index.php/s/wtxgaO9IEPM7FXs|(tar file)]]
  
 Copy the file to the created directory in the ''EXERCISES'' path, and execute Copy the file to the created directory in the ''EXERCISES'' path, and execute
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 (note: **use the quote, because the star is a bash special character!!!**) (note: **use the quote, because the star is a bash special character!!!**)
 The command to launch the job is The command to launch the job is
-<note important> cp2k.ssmp -i myinput.inp > myoutput.inp </note>+<note important> cp2k.ssmp -i h2o_BASIS1.inp > h2o_BASIS1.out </note>
 In the ''*.out'' files you can look for the final energies by the following command: In the ''*.out'' files you can look for the final energies by the following command:
 <note important>> grep 'ENERGY|' myoutput.out </note>. <note important>> grep 'ENERGY|' myoutput.out </note>.
exercises/2018_ethz_mmm/ethanol_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1