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
