[CP2K-user] Metadynamics questions, complex continuously moving around low energy position

[Yang Liu]

dear cp2k users,
recently I've been learning metadynamics, and I want to do some work 
similar to this image attached, but my complex molecule keeps moving around 
low energy position (1) within 4 ps run, instead of moving towards another 
cage far from Al as it showed in this image. I would be very grateful if 
you could help me solve this problem!

[image: 图1.png]

here's my input and COLVAR.metadynLog I used,




&FORCE_EVAL
  METHOD Quickstep
@IF ( ${METHOD_TO_USE} == DFT )
  &DFT
      BASIS_SET_FILE_NAME  ${LIBPATH}/BASIS_MOLOPT
      POTENTIAL_FILE_NAME  ${LIBPATH}/GTH_POTENTIALS
    &MGRID
      NGRIDS 5
      CUTOFF 200
    &END MGRID
    &QS
      METHOD GPW
      MAP_CONSISTENT
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS

    &SCF
      MAX_SCF 30
      EPS_SCF 1.0E-5
      SCF_GUESS ATOMIC
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END OT

      &OUTER_SCF
        MAX_SCF 3
        EPS_SCF 1.0E-05
      &END OUTER_SCF

      &PRINT
        &RESTART
          LOG_PRINT_KEY
        &END
      &END
     &END SCF

     &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
     &END XC

     &POISSON
       POISSON_SOLVER MT
       PERIODIC NONE
       &MT
       &END
     &END
  &END DFT
@ENDIF
@IF ( ${METHOD_TO_USE} == SE )
  &DFT
    CHARGE 0
    &QS
      METHOD PM6
      &SE
       RC_INTERACTION [angstrom] 50.0
       RC_COULOMB     [angstrom] 50.0
       RC_RANGE       [angstrom]  0.0
      &END
    &END QS
    &SCF
      MAX_SCF 30
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT 
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 5
      &END
      &PRINT
        &RESTART OFF
        &END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF
  &END DFT
@ENDIF

&SUBSYS
    &CELL
      ABC   11.724228  11.763936  11.722788
      PERIODIC XYZ
    &END CELL

    &TOPOLOGY
      CONNECTIVITY  OFF
      COORD_FILE ${cp2k_path}/dif_Al/dif_Al_nvt.xyz
      COORDINATE XYZ
    &END TOPOLOGY

@IF ( ${METHOD_TO_USE} == DFT )
    &KIND Si
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND

    &KIND Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND

    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND

    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND

    &KIND Cu
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND

@ENDIF

    &COLVAR
       &COORDINATION
          KINDS_FROM  Cu
          KINDS_TO   Al
          R_0 [angstrom]  5.03
          NN  6
          ND  6
       &END COORDINATION
    &END COLVAR

  &END SUBSYS

&END FORCE_EVAL

&GLOBAL
  PROJECT dif_Al_mtd
  RUN_TYPE MD
  PRINT_LEVEL LOW
  WALLTIME 80000
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS  50000
    TIMESTEP 0.8
    TEMPERATURE 1173.0
    TEMP_TOL   100
    &THERMOSTAT
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 100.0
        MTS 2
      &END NOSE
    &END
    ANGVEL_ZERO
    COMVEL_TOL  2.0E-7

    &PRINT
      &ENERGY
        &EACH
           MD 10
        &END
      &END

      &PROGRAM_RUN_INFO
        &EACH
           MD 10
        &END
      &END
      FORCE_LAST
    &END PRINT
  &END MD

  &FREE_ENERGY
    &METADYN
      DO_HILLS
      NT_HILLS 100
      WW 1.0e-1
      LAGRANGE
      TEMPERATURE 1173.
      TEMP_TOL  10.

      &METAVAR
    LAMBDA  5
        MASS   100.
        SCALE 0.3
        COLVAR 1
        &WALL
            POSITION 0.0
            TYPE QUARTIC
            &QUARTIC
               DIRECTION WALL_MINUS
               K  100.0
            &END
        &END
      &END METAVAR

      &PRINT
        &COLVAR
           COMMON_ITERATION_LEVELS 3
           &EACH
             MD 1
           &END
        &END
&HILLS
           COMMON_ITERATION_LEVELS 3
           &EACH
             MD 1
           &END
        &END
      &END
    &END METADYN
  &END

  &PRINT
    &TRAJECTORY
      &EACH
        MD 1
      &END
    &END
    &VELOCITIES OFF
    &END
    &RESTART
      &EACH
         MD 100
      &END
      ADD_LAST NUMERIC
    &END
    &RESTART_HISTORY 
      &EACH
         MD 2000
      &END
    &END
  &END
  &CONSTRAINT
    &FIXED_ATOMS
      LIST    5.. 52 55 .. 78
    &END
  &END
&END MOTION


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