Neb calculation

Dear all

Recently I used the DFT to calculate the NEB for the surface reaction.
And I also want to use the lammps with reaxff to calculate them again.

I wrote the following in. file. However, the calculation ends abruptly halfway through. So I would like to ask if there is an error in my in. file.
PS (WARNING: Fix qeq/reaxff group is not charge neutral, net charge = -1 ) My net charge is indeed not 0, but I am not sure if this affects the calculation.

in.neb (963 Bytes)
in.neb (963 Bytes)

It does. The QEq implementation in LAMMPS requires charge neutrality, if I remember correctly.