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Re: [lammps-users] ERROR on proc0: New bond exceeded bonds per atom in fix bond/create
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Re: [lammps-users] ERROR on proc0: New bond exceeded bonds per atom in fix bond/create

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 17 Apr 2018 14:03:56 -0400

On Tue, Apr 17, 2018 at 11:22 AM, Tim Lodewyckx
<timlodewyckx@...8...> wrote:
> Dear LAMMPS users,


> To implement this in my script I use the "fix bond/break" command, but I
> receive the next message: "ERROR on proc 0: New bond exceeded bonds per atom
> in fix bond/create". According to the documentation I need to adjust some
> commands to make it work. I have some questions about these commands though:
>  In the read_restart command I should add "extra/special/per/atom", followed
> by an integer. In the documentation it says that the integer is needed to
> leave space for extra 1-2, 1-3, 1-4 interactions per atom. I tried to run

this is for *nonbonded* interactions, aka exclusions, aka special pairs.

> the script using integer 10 as argument, since this is the largest amount of
> extra neighbours that any of my particles can get after curing (particle D:
> 2+4+4). However, this results in the error mentioned earlier. My question is
> therefore what the correct argument should be in my case.
> I also use the "special_bonds" command to adjust the lists with neighbours

> that are used by the "pair_style lj/cut" command. The exact implementation
> of the "special_bonds" command in my script is "special_bonds lj 0 0 0 extra
> 2". I assumed 2 to be the correct argument, since the maximum amount of
> extra bonds that can be created per atom is 2 (particle D). Is this
> assumption correct?

this special_bonds option was redundant and is no longer available
with current LAMMPS versions.

both have *nothing* to do with the error message you are reporting, as
that is about *bonds* not pairs.
since you are trying to cross-link molecules, it is obvious, that you
will have to reserve extra space for the additional bonds.


> Kind regards,
> Tim
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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.