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Re: [lammps-users] [lammps users] Graphene with epoxy problem
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Re: [lammps-users] [lammps users] Graphene with epoxy problem


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 11 Oct 2017 07:14:56 -0400



On Wed, Oct 11, 2017 at 7:01 AM, sumit nagar <sn971489@...24...> wrote:
Axel (Sir) ,

Actually i posted this three to four times because the lammps owner
said that it is rejecting my messages because of file size.

​no, you also posted versions of this several times that went through without being rejected by moderation.​
 
Sorry ,if that bothers you .

 

Sir,

My question is what command do i follow for my time integration .Can
you please provide a hint .I am a slow learner and my institute does

​if "time integration" is not a sufficient hint, then i don't know what other hint i can tell you. this is *the* hint.
however, adding time integration will not help, since your input is very obviously bogus. you have a bogus topology and the mentioning of the quartic bond style supports that your setup *must* be bogus, as that style can only be applied for systems with just one type of atoms, which is very clear from its documentation.
so there obviously are *many* things that need to be corrected.
 
not have a MD expert only my guide knows a bit about it and he used

​if your institute does not have one, then you have to look beyond. surely your adviser has some collaborators and should be able to find new ones, with the proper experience. after all, it will be also his research that suffers from your inability to do meaningful work with LAMMPS on your own.​
 
material studio for his simulations during his PhD .

without proper guidance and tutoring, you should​ not attempt to do MD. full stop.
this mailing list cannot replace it. nobody here has the time to teach you all the many details required. especially at the beginning the only way for somebody with your approach and background is in dialog with a more experienced person. ...and like i said several times before, continuing with as complex a system that you are aiming to simulate without the proper knowledge is foolish.

i for my part have now spent far too much time on this. 

axel.

 

Sorry if you get perturbed by my e-mail.
Sumit ,Nagar
M.Tech (Production engg)
B.E (Production and Ind Engg)
MCSA 70-290 ,SQL (Oracle z -007)
ITIL certified ,MCAD 70-306
GATE 2006,2013


On Wed, Oct 11, 2017 at 4:23 PM, Axel Kohlmeyer <akohlmey@...92......> wrote:
> you have posted the same nonsense now 3 or 4 times.
>
> please take some time to think about what i suggested to you.
>
> axel.
>
> On Wed, Oct 11, 2017 at 6:40 AM, sumit nagar <sn971489@...24...> wrote:
>>
>> Sirs.
>>
>> I have downloaded the epoxy resin file from PDB website .The search
>> string  "diglycidyl ether of bisphenol A" took me to a epoxy resin
>> 3UUA which is a epoxy resin .Now i have loaded it over the graphene
>> sheet which i made from VMD nanotube builder .Now i converted it to
>> lammps readable format using "topo writelammpsdata filename" command
>> .Then i read it using read_data command in my lammps script .The
>> problem i am facing is that when i deform the box using "fix deform"
>> with a engineering strain rate the whole structure stretches like a
>> rubber band .It uniformly stretches the structure whereas i need the
>> fracture with epoxy and graphene showing cracks .The crack propagation
>> should lead to fracture .What checks an i missing ? The video of epoxy
>> with graphene is attached herewith but as the file is too large i have
>> received a mail from lammps owner and e-mail got rejected so i have
>> taken this out  . The data file epoxy with graphene is also attached
>> .The graphene along with epoxy resin in VMD lookslike the third
>>
>> attachment (please open this file with MS-paint) but due to file size
>> extension i have to omit it also .I am also using
>>
>> quartic bond_style in my input script(deform-able bonds )
>> . Where the problem lies ?
>> Sumit ,Nagar
>> M.Tech (Production engg)
>> B.E (Production and Ind Engg)
>> MCSA 70-290 ,SQL (Oracle z -007)
>> ITIL certified ,MCAD 70-306
>> GATE 2006,2013
>>
>>
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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.

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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.