Differences

This shows you the differences between two versions of the page.

--- exercises:2015_uzh_molsim:cp2k [2015/05/04 11:22] – created 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.
-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.
+<tip>
+  -
+</tip>
 Run CP2K to perform a Molecular Dynamics of 32 water molecules.
 <code bash>
-cp2k.sopt -i gopt.in                # run cp2k, writing output to screen
+cp2k.sopt -i H2O-32.inp                   # run cp2k, writing output to screen
-cp2k.sopt -i gopt.in -o gopt.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 gopt.in -o gopt.out &  # as before, but run in background
+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.