How to Control CP2K output file generation?

[Anthony Debellis]

I'm sorry Marcella, but I don't understand the reply by Teo to that post.  
Can I ask if you would try to explain and to answer directly the questions 
I have in my post?  That would be greatly appreciated.

On Tuesday, March 21, 2017 at 5:15:00 AM UTC-4, Marcella Iannuzzi wrote:
>
>  Hi Antony
>
> To learn more on the common iteration level, see the answer of Teo to the 
> post 'Printing of wannier localisation center' 
> of January 2008
> regards 
> Marcella
>
> On Monday, March 20, 2017 at 9:33:07 PM UTC+1, Anthony Debellis wrote:
>>
>> I have been running a metadynamics calculation with the enclosed input 
>> sections.  As the run progresses, restart files are generated every 500 
>> steps.  From the input I would guess that they should be generated every 
>> 10000 steps because of the input:
>>
>> &RESTART
>>
>> &EACH
>>
>> MD 10000
>>
>> &END
>>
>> &END
>>
>> The corresponding section for trajectory output is similar: 
>>
>> &TRAJECTORY
>>
>> &EACH
>>
>> MD 50
>>
>> &END
>>
>> &END
>>
>> and the trajectory file contains coordinates dumped every 50 steps (as I 
>> would expect).
>>
>> Furthermore, at the start of the run, the HILLS.metadynLog files are 
>> created first at 150 steps, and every 150 steps thereafter until 2150, at 
>> which point no additional files are created even though the simulation 
>> continues to run (presently at 10900 steps) as can be seen in the .ener 
>> file.  In addition, the HILLS files each contain exactly one line.  I would 
>> like a single HILLS file that contains each step.
>>
>> I obviously do not understand how to control cp2k's output.  The 
>> documentation does not help.  Can someone please explain the correct use of 
>> the keywords to control output?  (For example, what does 
>> COMMON_ITERATION_LEVELS mean?)
>>
>> Anthony
>>
>> ===========================================================================
>>
>> &MOTION
>>
>> &MD
>>
>> ENSEMBLE NVT
>>
>> STEPS 100000
>>
>> TIMESTEP 1.0
>>
>> TEMPERATURE 300.0
>>
>> ANGVEL_ZERO
>>
>> COMVEL_TOL 2.0E-7
>>
>> &THERMOSTAT
>>
>> &NOSE
>>
>> TIMECON 100.0
>>
>> &END NOSE
>>
>> # TYPE CSVR 
>>
>> # &CSVR 
>>
>> # TIMECON 100
>>
>> # &END 
>>
>> &END THERMOSTAT
>>
>> &PRINT
>>
>> &ENERGY
>>
>> &EACH
>>
>> MD 100
>>
>> &END
>>
>> &END
>>
>> # &PROGRAM_RUN_INFO
>>
>> # &EACH
>>
>> # MD 100
>>
>> # &END
>>
>> # &END
>>
>> &END PRINT
>>
>> &END MD
>>
>> &FREE_ENERGY
>>
>> METHOD METADYN
>>
>> &METADYN
>>
>> DO_HILLS .TRUE.
>>
>> NT_HILLS 150
>>
>> MIN_NT_HILLS 50
>>
>> MIN_DISP 0.03
>>
>> WW 1.0e-3
>>
>> &METAVAR
>>
>> COLVAR 1
>>
>> SCALE 0.5
>>
>> &END METAVAR
>>
>> &PRINT
>>
>> &COLVAR
>>
>> COMMON_ITERATION_LEVELS 1
>>
>> &EACH
>>
>> MD 50
>>
>> &END
>>
>> &END
>>
>> &HILLS
>>
>> # COMMON_ITERATION_LEVELS 1
>>
>> &EACH
>>
>> MD 50
>>
>> &END
>>
>> &END
>>
>> &END PRINT
>>
>> &END METADYN
>>
>> &END FREE_ENERGY
>>
>> &PRINT
>>
>> &TRAJECTORY
>>
>> &EACH
>>
>> MD 50
>>
>> &END
>>
>> &END
>>
>> &VELOCITIES OFF
>>
>> &END
>>
>> &RESTART
>>
>> &EACH
>>
>> MD 10000
>>
>> &END
>>
>> # ADD_LAST NUMERIC
>>
>> &END
>>
>> # &RESTART_HISTORY 
>>
>> # &EACH
>>
>> # MD 2000
>>
>> # &END
>>
>> # &END
>>
>> &END PRINT
>>
>> &END MOTION
>>
>
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