Restart Files
DEC014
dcoss... at gmail.com
Tue Jan 3 20:11:56 UTC 2012
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.
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