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exercises:2015_uzh_molsim:cp2k

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exercises:2015_uzh_molsim:cp2k [2015/05/04 22:47]
yakutovich
exercises:2015_uzh_molsim:cp2k [2020/08/21 10:15]
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-====== Running a simple example with CP2K ====== 
  
-For our computer experiments, we are going to use the [[http://cp2k.org|CP2K software]]. CP2K is under active development and some exercises require a recent CP2K version. 
- 
-<code bash> 
-cp2k.sopt -h     # get version and revision number of your cp2k executable 
-</code> 
- 
-CP2K does not have a graphical user interface, instead we use //input files// to tell CP2K what to do.  
-Our input files have the file extension ''.in'' or ''.inp'' and below you see a commented example of such a file.  
-Many parameters are quite technical and not important at the moment, still it is very helpful to get an overview of the basic structure.  
- 
- 
-<tip> 
-  -  
-</tip> 
- 
-Run CP2K to perform a Molecular Dynamics of 32 water molecules. 
-<code bash> 
-cp2k.sopt -i H2O-32.inp                   # run cp2k, writing output to screen 
-cp2k.sopt -i H2O-32.inp -o H2O-32.out     # run cp2k, writing output to file gopt.out 
-cp2k.sopt -i H2O-32.inp -o H2O-32.out  &  # as before, but run in background 
-</code> 
- 
-CP2K creates several new files in the folder, most of which contain information on previous steps of the calculation (allowing e.g. to restart the calculation after a crash) and are not relevant at the moment. 
exercises/2015_uzh_molsim/cp2k.txt ยท Last modified: 2020/08/21 10:15 (external edit)