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Re: [lammps-users] I have some question about whether I can specify the bonds number of an atom?
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Re: [lammps-users] I have some question about whether I can specify the bonds number of an atom?


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 21 Dec 2017 07:46:23 -0500



On Thu, Dec 21, 2017 at 4:41 AM, 王余 <u201315513@...5255...> wrote:

Dear developer,


    Good afternoon ! I am a student of HUST , China , majoring in flow of nanoscale fluid . I have some problems when using lammps program  , and I have trouble dealing with it , I hope you can help me .

    A problem occur  when I use the read_data command multiply times with different data files to build a complex system . I divide the whole model into three parts , and each of them is written in a respective date file( nanotube.data water.data  methane.data ) , I need to read in one file once a time , and exert an operation on it . When I read methane.data after water.data ( as is showed in in.file ), I find the lammps program shows an error message reading "Subsequent read data induced too many bonds per atom" , however , when I read methane.data before water.data ( as is showed in in2.file ) , I find the program runs normally . It arises my question about whether I can specify the bonds number of an atom .

​please read the documentation of the "read_data" command carefully. data structures for atom types and topology and other data is "locked in"​ with the first read_data is issued and the simulation box defined.
there are keywords to reserve extra space.

Meanwhile , I want to know whether there are some mistakes in my script file .

​sorry, but this mailing list is not an input file validation service. you'll have to do what everybody else does and validate your input file yourself.

axel.​


 


    Think you for reading this envelope , and hoping for your reply!


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.