so confusing output setting

flo fsch... at pci.uzh.ch
Mon Sep 28 11:33:04 CEST 2009


Hi Liu,

guess you want the output for an MD run.
Have a look into the MOTION section, there you have the PRINT section
which contains the subsection TRAJECTORY and VELOCITIES.
Each of this sections has the EACH section, which is used to specify
the frequency at which the informations are printed. Due to the way
the different methods are handled in CP2K, this section has a keyword
for most Runtypes. If you want to a the output for an MD run (for
example every fifth step), just specify there
&EACH
   MD 5
&END


Cheers
Flo


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