Restart Files

DEC014 dcoss... at gmail.com
Tue Jan 3 21:11:56 CET 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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