How to implement Metadynamics

[mo_salha]

Hi all
I'm trying to follow the example given here ( wiki/index.php/Nuclephile_Substitution_CH3Cl_-_SG ) to do some metadynamics runs with a machine learning forcefield we developed. The manual assures me that the langevin thermostat is compatible with metadynamics but I find very little documentation on implementing it. Attached is a .zip file containing my inputs as I try to replicate the slow growth approach seen in the linked example.

It's stated that "The values of all collective variables for each MD step are listed in REPORT-file, check the lines after the string
Metadynamics" yet I find no string related to metadynamics in my REPORT output, nor in the OUTCAR

========================================
MD step No. 1
========================================

SHAKE converged in 12 steps

>Const_coord
cc> S -2.93121 -2.93121 -0.389181E-05

>Blue_moon
lambda |z|^(-1/2) GkT |z|^(-1/2)*(lambda+GkT)
b_m> 0.244390E+01 0.172014E+01 0.589344E-03 0.420488E+01

>Energies
E_tot E_pot E_kin EPS ES
e_b> -0.26417879E+02 -0.26930592E+02 0.53219318E+00 0.00000000E+00 0.00000000E+00

>Temperature
T_sim T_inst
tmprt> 600.000 882.258

>Thermostat, num. of collisions: 1

RANDOM_SEED = 311137787 352078 2

========================================
MD step No. 2
========================================
(etc.)

Any idea if I'm missing any lines that might 'activate' metadynamics?

Thanks
Mo

[fabien_tran1]

Hi,

Could you please also provide the INCAR and OUTCAR files?

[mo_salha]

Hi
I've attached the INCAR but could only show a small part of the OUTCAR since it's too big to attach

Hope this helps

[fabien_tran1]

Hi,

In ICONST, the collective variables are those whose status (last value at each line) is 5. So, you need to replace 0 by 5 where appropriate. Then, the values will be printed in REPORT.