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exercises:2015_uzh_molsim:cp2k

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exercises:2015_uzh_molsim:cp2k [2015/05/04 12:07]
yakutovich
exercises:2015_uzh_molsim:cp2k [2015/05/04 22:47]
yakutovich
Line 8: Line 8:
  
 CP2K does not have a graphical user interface, instead we use //input files// to tell CP2K what to do.  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'' and below you see a commented example of such a file. +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.  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. Run CP2K to perform a Molecular Dynamics of 32 water molecules.
 <code bash> <code bash>
-cp2k.sopt -i H2O-32.inp                      # run cp2k, writing output to screen+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     # run cp2k, writing output to file gopt.out
 cp2k.sopt -i H2O-32.inp -o H2O-32.out  &  # as before, but run in background cp2k.sopt -i H2O-32.inp -o H2O-32.out  &  # as before, but run in background
exercises/2015_uzh_molsim/cp2k.txt ยท Last modified: 2020/08/21 10:15 (external edit)