[CP2K-user] [CP2K:21162] Re: metadynamics energy convergence

['SAURABH SINGH' via cp2k]

Thank you Quentin

My system consists of simple molecules Cl CO2 and H2O

&GLOBAL
  PROJECT 1a
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

#&EXT_RESTART
 # RESTART_FILE_NAME 1a-1.restart
#&END EXT_RESTART

&MOTION
  &MD
    ENSEMBLE NVT # ENSEMBLE NVE
    STEPS 50000
    TIMESTEP 1
    TEMPERATURE 300.0
    TEMP_TOL   100
    &THERMOSTAT
      &NOSE
        LENGTH 3 # 3 is the default
        MTS 2 # 2 is the default
        TIMECON 300.0
        YOSHIDA 3 # 3 is the default
      &END NOSE
    &END THERMOSTAT
  &END MD

  &FREE_ENERGY
    &METADYN
      DO_HILLS
      NT_HILLS 100
      WW [kcalmol] 0.5
      &METAVAR
        SCALE 0.2
        COLVAR 1
        &WALL
          TYPE QUADRATIC
          POSITION [angstrom] 3.0
          &QUADRATIC
             DIRECTION WALL_PLUS
             K [kcalmol] 100.0
          &END
        &END
      &END METAVAR
      &METAVAR
        SCALE 0.2
        COLVAR 2
        &WALL
          TYPE QUADRATIC
          POSITION [angstrom] 3
          &QUADRATIC
             DIRECTION WALL_PLUS
             K [kcalmol] 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
    &RESTART_HISTORY
      &EACH
        MD 100
      &END
    &END RESTART_HISTORY
    &VELOCITIES
      &EACH
        MD 1
      &END
    &END
  # Normal restart file
  &RESTART
    &EACH
      MD 1
    &END
  &END RESTART
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep              ! Electronic structure method (DFT,...)
  &DFT
    CHARGE = 0
    MULTIPLICITY = 2
    LSD
    BASIS_SET_FILE_NAME  BASIS_MOLOPT.dat
    POTENTIAL_FILE_NAME  GTH_POTENTIALS.dat
    # if WFN restart is required
    WFN_RESTART_FILE_NAME 1a.wfn
    &MGRID
     #CUTOFF 1000
      CUTOFF 360
      NGRIDS 4
      REL_CUTOFF 60
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-10 # 1.0E-10 is the default
    &END QS
   &SCF
     SCF_GUESS RESTART
     EPS_SCF 1.0E-5 # 1.0E-5 is the default
     MAX_SCF 600 # 50 is the default
     &OT
     MINIMIZER CG
     PRECONDITIONER FULL_ALL
     LINESEARCH 3PNT
     &END
     &OUTER_SCF
       EPS_SCF 1.0E-5 # 1.0E-5 is the default
       MAX_SCF 20 # Keep > 100 when OT is on
     &END
   &END SCF  
   &XC
     &XC_FUNCTIONAL PBE
     &END XC_FUNCTIONAL
     &vdW_POTENTIAL
       DISPERSION_FUNCTIONAL PAIR_POTENTIAL # POTENTIAL_TYPE is alias to 
DISPERSION_FUNCTIONAL
       &PAIR_POTENTIAL
         TYPE DFTD3
         PARAMETER_FILE_NAME dftd3.dat
         REFERENCE_FUNCTIONAL PBE
       &END PAIR_POTENTIAL
    &END vdW_POTENTIAL
   &END XC
   &POISSON                    ! Solver requested for non periodic 
calculations
      PERIODIC NONE        ! Type of solver
      POISSON_SOLVER MT
   &END POISSON
  &END DFT  
  &SUBSYS
    &CELL
  A     20.0000000     0.00000000     0.00000000
  B     0.00000000     20.0000000     0.00000000
  C     0.00000000      0.00000000    20.00000000

      PERIODIC NONE              ! Non periodic calculations. That's why 
the POISSON section is needed
    &END CELL
    &TOPOLOGY                    ! Section used to center the atomic
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME  1a.xyz
      &CENTER_COORDINATES
      &END
    &END
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE-q4
    &END KIND    
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND    
    &KIND Cl
      ELEMENT Cl
      BASIS_SET DZVP-MOLOPT-SR-GTH-q7
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND

    &COLVAR
       &DISTANCE
          ATOMS 5 3
       &END DISTANCE
    &END COLVAR
    &COLVAR
       &DISTANCE
          ATOMS 7 3
       &END DISTANCE
    &END COLVAR
  &END SUBSYS
&END FORCE_EVAL


I have attached my input file


On Friday, February 14, 2025 at 3:34:42 PM UTC+5:30 Quentin Pessemesse 
wrote:

> Hello, 
> I think you need to provide a bit more information such as the total time 
> of your simulation, the type of system and maybe an input file. 
> Metadynamics can be very long to converge, and it might be impossible to 
> achieve convergence with ab initio depending on your CV for instance. If 
> you observe crossing, it means that your CV is able to "push" the system 
> over the barrier which is already a good sign. 
> The plumed tutorials and google groups have information on how to 
> understand how to see if a metadynamics simulation is converged, for 
> instance:
> https://groups.google.com/g/plumed-users/c/3R9CghiH8EE
> https://www.plumed.org/doc-v2.9/user-doc/html/master-_i_s_d_d-2.html
> There are other sampling methods that can help you achieve convergence of 
> a free energy barrier if metadynamics does not work for your system.
> Take care,
> Quentin
>
> Le mercredi 12 février 2025 à 13:01:43 UTC+1, SAURABH SINGH a écrit :
>
>> Hii 
>>
>> I am facing a problem in metadynamics study
>>
>> I am using normal metadynamics.
>> In my case I am getting the multiple recrossing, but my energy is not 
>> converging 
>> I am using wall height 1 kcal/mol and sigma as 0.3 
>>
>> Is it indicating issues with CV?
>>
>> I will be very grateful if you can give some valuable insights
>>
>> Thank you
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/dfb245db-dca4-4cb9-9d93-b1ad60505c8dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250216/c82ba3f2/attachment-0001.htm>