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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

Hi,

Could you please also provide the INCAR and OUTCAR files?

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