How to Control CP2K output file generation?

Marcella Iannuzzi marci... at gmail.com
Tue Mar 21 10:14:59 CET 2017


 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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