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

[Marcella Iannuzzi]

There are several errors in your input, starting from the chosen CV, which 
is a constant equal 1  according to the given definition. It is a good 
practice to run not-accelerated MD first to identify the right CVs and 
related parameters for metadynamics. 
Regards
Marcella

On Monday, October 7, 2019 at 7:16:18 AM UTC+2, Yang Liu wrote:
>
> 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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