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Re: [lammps-users] Segmentation Fault while working with kolmogorov/crespi/full
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Re: [lammps-users] Segmentation Fault while working with kolmogorov/crespi/full


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 19 Apr 2018 17:06:29 -0400

On Thu, Apr 19, 2018 at 3:56 PM, Indrajit Maity
<indrajit.maity02@...24...> wrote:
> Dear lammps-users,
>
> I am trying to use pair_style  kolmogorov/crespi/full from the patch 30th
> March, 2018 release of lammps (from github). I have attached the input file.
> While the kolmogorov/crespi/z works for me with this release, the
> kolmogorov/crespi/full shows segmentation fault. I want to use this
> potential to compute forces/energies between two graphene layers.
>
> Is the stable version due very soon ? Can anyopne please help me.

this has *nothing* to do with releasing a stable version, but
everything with you not studying the documentation sufficiently
careful.
here is an excerpt:

====
NOTE: This potential is intended for interactions between two
different graphene layers. Therefore, to avoid interaction within the
same layers, each layer should have a separate molecule id and is
recommended to use “full” atom style in the data file.
====

you are using atom style "atomic", which does not even support the
molecule attribute, which is the cause of the segmentation fault.

if you add the molecule id property to the atom style via fix property/atom:

atom_style      atomic
fix mol all property/atom mol ghost yes


and set the molecule id accordingly after you created the atoms:

create_box 2 mybox
create_atoms 2 box basis 1 1 &
                   basis 2 1 &
                   basis 3 2 &
                   basis 4 2

set type 1 mol 1
set type 2 mol 2


there should be no more segmentation fault and the calculation should
run as expected.

axel.

>
> Thanks for you attention
> sincerely
> indrajit
>
> --
> Indrajit Maity
> Senior Research Fellow,
> Centre for Condensed Matter Theory,
> Department of Physics,
> Indian Institute of Science,
> Bangalore - 560012.
>
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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.