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exercises:2021_uzh_acpc2:ex01 [2021/04/26 07:40] – [Part IV: Ensembles] mrossmannekexercises:2021_uzh_acpc2:ex01 [2021/05/17 11:35] (current) – [Part III: Radial distribution function] Fix type mrossmannek
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 10.2150    1.1041                                               10.2150    1.1041                                              
 10.2831    1.0977                                               10.2831    1.0977                                              
-10.3512    1~0904                                              +10.3512    1.0904                                              
 10.4193    1.0835                                               10.4193    1.0835                                              
 10.4874    1.0774                                               10.4874    1.0774                                              
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    *Run a calculation using the NVT ensemble (300K) until the system is equilibrated, then run an NVE ensemble calculation. Check the temperature and energy of the whole system, and compare to the previous NVE simulation. Discuss your observations.    *Run a calculation using the NVT ensemble (300K) until the system is equilibrated, then run an NVE ensemble calculation. Check the temperature and energy of the whole system, and compare to the previous NVE simulation. Discuss your observations.
    *Remove some atoms and run an NPT ensemble simulation. Then, check the size of the simulation box. Discuss your observations.    *Remove some atoms and run an NPT ensemble simulation. Then, check the size of the simulation box. Discuss your observations.
 +</note>
  
 +<note tip>
 +You have multiple options on how to restart a CP2K calculation off of a previous one. What all approaches have in common, is that you need to make use of the RESTART-files which are automatically written by CP2K (unless you explicitly disable them).
  
 +For the purposes of this example, you should see a file called ''ar108-1.restart'' (at least for Part 1 of this exercise). //Note:// there will also be multiple backup files (''.bak-#'' suffixes) which you do not need to care about.
 +These files are nothing but another input file. However, their parameters are set such that they continue a CP2K calculation from the last step of the simulation which generated the RESTART file.
  
 +Here are two options for how you can use these RESTART-files:
  
 +1. Directly using the RESTART as an input.
 +   - You can copy the RESTART file to a new input file: <code>cp ar108-1.restart argon_follow_up.inp</code>
 +   - Now you can change the input to your liking (e.g. change the ensemble, etc.)
 +   - And finally simply run CP2K with the new input file: <code>cp2k -i argon_followup.inp -o argon_followup.out</code>
 +
 +2. You can also tell CP2K to load a specific RESTART-file.
 +   - Write a new input file as usual: <code>argon_followup.inp</code>
 +   - Add an [[https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html|EXT_RESTART]] section:
 +      <code>
 +&EXT_RESTART
 +  RESTART_FILE_NAME ar108-1.restart
 +&END EXT_RESTART</code>
 +   - And now, again, simply run CP2K:  <code>cp2k -i argon_followup.inp -o argon_followup.out</code>
 </note> </note>
exercises/2021_uzh_acpc2/ex01.1619422802.txt.gz · Last modified: 2021/04/26 07:40 by mrossmannek