question

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1

Hi all,

I have written a code that gets an error when I run it.

Does anybody know how I can solve it

error: " Coulomb cutoffs of pair hybrid sub-styles do not match. "

code:

pair_style hybrid lj/cut/coul/cut 4 eam buck/coul/long 8
pair_coeff 1 1 buck/coul/long 0.0 1.0 0.0
pair_coeff 2 2 buck/coul/long 22764.3 0.149 27.88

pair_coeff 1 2 buck/coul/long 1012.6 0.3118 0.0
pair_coeff 3 3 eam Ni_u3.eam
pair_coeff 1 3 lj/cut/coul/cut 0.5067 2.581
pair_coeff 2 3 lj/cut/coul/cut 0.3157 2.865
kspace_style ewald 1.0e-4

thanks

2

Hi all,
I have written a code that gets an error when I run it.
Does anybody know how I can solve it

do you mind telling usl me how you believe that this *should* work?

you *must not* mix and match cutoff and long-range coulomb. this will
result in *completely* inconsistent forces. the complaint about the
different cutoffs goes on top of that and even with no long-range
interaction, this is a bad idea.

3

thanks, but don’t you have any suggestion to solve this problem?

4

thanks, but don't you have any suggestion to solve this problem?

i already gave it.

axel.

5

Do what the error message says, and make
the cutoffs for the 2 long pair styles the same.

Steve

6

Even if you set the a same cut-off value for both lj/cut/coul/cut &
buck/coul/long lammps gives error. You should use lj/cut/coul/long instead
of lj/cut/coul/cut when you combine it with another long-range potential
(here buck/coul/long).

Mohyeddin