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Re: [lammps-users] Error in designing
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Re: [lammps-users] Error in designing


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 3 Jun 2015 10:00:07 -0400

On Wed, Jun 3, 2015 at 5:01 AM, Sanghamitra Debroy
<sang.debroy@...24...> wrote:
> Dear sir,
> I want to generate  graphene on nickel - structure. I  have tried to use Vmd
> but I got error
> ERROR
>
>
> MOLECULE DESTROYED BY FATAL ERROR!  Use resetpsf to start over.
>

this is a VMD (or rather psfgen) error and has nothing to do with
LAMMPS. furthermore, there is no tangible information to give any
recommendation.


> I have written the code in Lammps in order to generate a simulation box
> containg graphene on Nickel. But may be there is some error. If I am making
> (z= 0 1) for graphene two layer of graphene are getting generated so I have
> kept it 0.5. I am also getting the tensile strength values wrong.
> can you please help.

this is really your problem, not ours. this mailing list is not a
debugging service for LAMMPS input files. our time is as valuable to
us as is yours to you.
just simplify your input and visualize it at every step until your can
see and measure/compute it is correct. then gradually add components
and check, if they are added correctly. and so on.

axel.
> The code is given below
>
> units        metal
> atom_style    atomic
> echo both
> boundary    p p p
> dimension 3
>
> lattice         custom 2.46 a1 1  0  0  a2 0 1.73203 0 a3 0.0 0.0 3.35 basis
> 0 0 0  basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0
> 0.6666666666666666 0
> region        upper block 0.5 15 0.5 10 -0.5 0.5
>
> lattice         fcc 3.52
> region        lower block 0 11 0 12  1 6
> region        whole union 2 upper lower
>
> create_box    2 whole
> lattice         custom 2.4595 a1 1  0  0  a2 0 1.73203 0 a3 0.0 0.0 3.35
> basis 0 0 0  basis 0.5 0.16666666666666666 0 basis 0.5 0.5 0 basis 0
> 0.6666666666666666 0
> create_atoms    1 region upper
>
> lattice     fcc 3.52  orient x 1 1 1 orient y 1 -1 0 orient z 1 1 -2
>
> create_atoms    1 region lower
>
>
>
> Thanks & Regards,
> Sanghamitra Debroy,
> Indian Institute of Technology, Hyderabad
> Phone no. 07569098994
> email id:- ee14resch12002@...5528...
>                sang.debroy@...24...
> Andhra Pradesh, India
>
>
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>
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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.