When simulating the carbon dioxide reaction in water oil rock, I used a reaxff force field, but there was a warning at the beginning of the simulation. Later, due to too many warnings, I was unable to continue. May I ask where the problem lies
The charge equilibration doesn't finish in (the default) 200 steps. From https://docs.lammps.org/fix_qeq_reaxff.html :
"The optional maxiter keyword allows changing the max number of iterations in the linear solver. The default value is 200."
You could try specifying a larger maxiter value in qeq/reaxff fix, and/or specifying a larger tolerance (although 1.0e-2 seems quite large already?). Alternatively, use the nowarn keyword in the fix to suppress the warning and ignore that the tolerance wasn't reached.
Finally, are you sure your cutlo and cuthi values (12.0 and 10.0) are correct? I always expected cutlo needing to be lower than cuthi.
This starts going above my pay grade, unfortunately.
How did you generate the initial components of the simulation? The graphite, etc. The final advice I can give would be to, if you did not do this already, try and minimize the components individually with reaxff, and seeing if you can get convergence for any of them. Maybe you find the problematic part there and can do some adjustments?
Jyri Kimari Thanks a lot for your help, I'll try minimizing the components separately
Jyri Kimari Each component of my model was built in material studio and then assembled in lammps
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