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Re: [lammps-users] ERROR: All pair coeffs are not set (../pair.cpp:228)
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Re: [lammps-users] ERROR: All pair coeffs are not set (../pair.cpp:228)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 14 Jul 2017 14:39:15 -0400

On Fri, Jul 14, 2017 at 2:28 PM, Sharma MD <sa.md.dtm@...24...> wrote:
> Hello all,
> I am using hybrid pair style under which i am using two tersoff potentials.
> With first tersoff i am taking the interaction between Be and C and then
> switched off the interaction of C and C, which is given by the second
> tersoff potential. But the error is coming as all pair coeff are not set.

yes, because the second pair_coeff statement will wipe out the first.
please study the pair style hybrid docs very carefully, as it has an
example for how to correctly specify a tersoff potential twice.

axel.

p.s.: also, it looks to me, that your entire input is bogus, since
your neigh_modify command will cancel *all* interactions between C
atoms.

>
> # There are three types of atoms Cu, Be and C. Cu:1-3, Be-4, C:5-7.
>
> pair_style hybrid tersoff morse 2.5 eam
>
> pair_coeff * * tersoff BeC.abop.tersoff NULL NULL NULL Be C C C
> neigh_modify exclude type 5 5
> neigh_modify exclude type 5 6
> neigh_modify exclude type 5 7
> neigh_modify exclude type 6 6
> neigh_modify exclude type 6 7
> neigh_modify exclude type 7 7
> pair_coeff * * tersoff C.abop.tersoff NULL NULL NULL NULL C C C
> pair_coeff 1*3 5*7 morse 0.087 5.14 2.05
> pair_coeff 1*3 1*3 eam Cu_u3.eam
> pair_coeff 1*3 4 morse  2.14 5 2.065
>
>
> # Kindly suggest the way to cater Be and C and then C-C interaction
> separately
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.