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Re: [lammps-users] Format of the Data File
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Re: [lammps-users] Format of the Data File


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 22 Oct 2017 07:37:47 -0400

the canonical source for the definition of the file format is the
documentation for the read_data command. everything about the data
file format is included there.

it is near impossible to give meaningful advice based on such limited
information provided. please follow the guidelines listed here:
http://lammps.sandia.gov/guidelines.html
most important: always report your LAMMPS version and platform, and if
you provide inputs, provide complete inputs. if your input/data files
are large or complex, create a small example input that have just
enough commands and atoms to reproduce the error you are seeing.
remember, the more effort it takes to understand what you are doing,
the less likely you are to get help, let alone good help.

there is one very obvious inconsistency here: you state, that you have
2 bond types, but your Bond Coeffs section only defines parameters for
one of them. that cannot work.

axel.

On Sun, Oct 22, 2017 at 4:19 AM, MASATO KOIZUMI <mkoizumi@...3709...> wrote:
> Dear Hossein,
>
> Thank you for your reply. Could you refer me to the LAMMPS examples or
> github you are discussing. I am searching the LAMMPS examples that I came in
> with the package but could not find the one that I am looking for in regards
> to defining bonds. Thank you.
>
> Sincerely,
>
> Masato Koizumi
>
> On Sun, Oct 22, 2017 at 1:09 AM, Hossein Geraili <geraili.hsn@...24...>
> wrote:
>>
>> Dear Masato,
>> Please see the examples in lammps page or github. You should define your
>> bonds.
>> Best
>>
>>
>> On Oct 22, 2017 11:36 AM, "MASATO KOIZUMI" <mkoizumi@...3709...> wrote:
>>>
>>> Dear LAMMPS Users,
>>>
>>> Hello. This is Masato Koizumi, and I am currently simulating polymer
>>> chain deformation using quartic bonds. My input script reads a data file
>>> where a portion of the file display the following:
>>>
>>> 1 atom types
>>> 2 bond types
>>>
>>> 0.0000   158.5000 xlo xhi
>>> 0.0000   158.5000 ylo yhi
>>> 0.0000   100.0000 zlo zhi
>>>
>>> Masses
>>>
>>> 1 1
>>>
>>> Pair Coeffs
>>>
>>> 1 1 1
>>>
>>> Bond Coeffs # quartic
>>>
>>> 2 1200 -0.55 0.25 1.3 34.6878
>>>
>>>
>>> However, I am obtaining an error that states: Unexpected end of data file
>>> (../read_data.cpp:821)
>>>
>>> I would greatly appreciate if someone could provide me with a feedback on
>>> the format of my data file. Thank you.
>>>
>>> Sincerely,
>>>
>>> Masato Koizumi
>>>
>>>
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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.