Restart Files

[DEC014]

Forgive me if this is a repeated topic, but I did a quick search and
didn't find anything specific for my problem. I'm having trouble
getting CP2K to print the restart files. Below is my input:

@SET CP2K_DATA /home/app2/ccm4/CP2K/cp2k/tests/QS

&GLOBAL
PROJECT wbox-am1
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
RUN_TYPE MD
&END GLOBAL

&MOTION
&MD
ENSEMBLE NPT_I
STEPS 10000
TIMESTEP 1
TEMPERATURE 298.15
&THERMOSTAT
TYPE NOSE
&NOSE
&END NOSE
&END THERMOSTAT
&BAROSTAT
PRESSURE 1.00
&END BAROSTAT
&AVERAGES
ACQUISITION_START_TIME 5
&PRINT_AVERAGES MEDIUM
FILENAME averages
&END PRINT_AVERAGES
&END AVERAGES
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 20
&END EACH
&END TRAJECTORY
&FORCES OFF
&EACH
MD 20
&END EACH
&END FORCES
&VELOCITIES
&EACH
MD 20
&END EACH
&END VELOCITIES
&CELL
&EACH
MD 1
&END EACH
&END CELL
&RESTART HIGH
FILENAME restart-motion
&END RESTART
&END PRINT
&END MOTION

&FORCE_EVAL
METHOD QS
STRESS_TENSOR DIAGONAL_ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ${CP2K_DATA}/GTH_BASIS_SETS
POTENTIAL_FILE_NAME ${CP2K_DATA}/POTENTIAL
&QS
EPS_DEFAULT 1.0E-12
METHOD AM1
&SE
&END SE
&END QS
&SCF
SCF_GUESS ATOMIC
MAX_SCF 100
&OT ON
MINIMIZER DIIS
&END OT
&PRINT
&RESTART HIGH
FILENAME restart-scf
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
PARAMETRIZATION REVPBE
&END
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD2
SCALING 1.0e0
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&COORD
O 1.70485 5.36526 9.59171
H 2.13974 6.21479 9.19551
H 2.23845 5.10353 10.4335
O 9.66803 10.96175 18.37232
H 9.37829 11.59889 17.56929
H 10.1483 10.15853 17.92365
.....
&END COORD
&CELL
ABC 26.6800 27.7260 25.9797
PERIODIC XYZ
&END CELL
&END SUBSYS
&END FORCE_EVAL


I'm trying to run just a simple waterbox (although a rather large one)
with about 2.5k atoms. I'm telling CP2K to PRINT restart files into
wbox-am1-restart-scf every 20 SCF iterations and every MD step
(defaults in EACH subsection) and PRINT restart files into wbox-am1-
restart-motion every 20 MD steps (default in EACH subsection). Yet, I
only get an wbox-am1-N_YYY.restart file every YYY=500*N (N =
1,2,...). Am I missing a vital piece of information to make this
work? I'm still trying to get a handle on the intricacies of CP2K.

[flo]

Hi,

I think I see the Problem. There are two types of restarts. One is the
*RESTART.wfn file, which only contains the wavefunction. The printing
is controlled in the SCF section. The second is the restart of
velocities, thermostats,... and all the other settings. As there is no
point in writing them at a given SCF step (they don't change during
SCF), the printing is controlled in MOTION&PRINT. Here the defaults
might be different. If you try to set there EACH&MD 1 and remove the
keyword HIGH it should work. What you will get is a file called
*.restart which will be overwritten every step by the latest restart
information. The wbox-am1-N_YYY.restart files are slightly different,
as they provide you with a restart history which won't be overwritten.
If you want these files more frequently you will have to change the
RESTART_HISTORY section in MOTION&PRINT.

Hope that helps
Flo