Query in ReaxFF + fix deposit + molecule


In my MD simulation, I was trying to bombard a molecule (diatomic) on to a substrate using ReaxFF potential for every 1ps using fix deposit command concurrent with Molecule command. I used a timestep of 0.1 fs. I used the “examples/reax/CHO/ffield.reax.cho” potential file and the corresponding control parameters for my case.

Once I launch the simulation at run =0 ( even before adding molecule at run 1). it shows

Errors: not enough space for bonds , Total= 58271… (in terms of billions) allocate= 1250.

I tried increasing the value of safezone and mincap, as mentioned in the lammps manual, to match with the total value.

After increasing the values beyond a limit, It showed

Errors: not enough space for hbonds!.

The thing I did is like changing the Lennard Jones potential in the example/deposit/in.deposit.molecule with ReaxFF potential (ffield.reax.cho).

Can you please provide me with some possible solution which would be highly appreciable. In case if the details are not sufficient, please let me know.

Many thanks in advance.


First please make sure you can run the example file without any modifications, then run your own system without the fix deposit command, then add the fix deposit command. It seems to me you have a bad structure.