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Re: [lammps-users] Segmentation fault when using Kolmogorov/Crespi/z with REBO
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Re: [lammps-users] Segmentation fault when using Kolmogorov/Crespi/z with REBO


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 29 Aug 2017 18:59:23 -0400



On Tue, Aug 29, 2017 at 4:46 PM, Srilok Srinivasan <srilok@...2880.....> wrote:
Hi, 

I am trying to energy minimize a system of few layer graphene. The interaction between the atoms is modeled as a combination of REBO potential and Kolmogorov/crespi/z. My simulations work when there are only 2 layers of graphene. 

However, when there is more than 2 layers, I am getting a segmentation fault. I checked to see if I have made any mistakes in my code. But the documentation for Kolmogorov/crespi/z was not clear on how to use it when there are multiple layers. I just want to make sure that this is not a bug within lammps

I have attached the code (in.equil) and the data file (Gr_4layer_AB.data) along with the potential file. I am using the latest stable lammps release (Aug 11 2017). 

​you should contact the author of this pair style how to deal with this case. it looks to me as if you scenario is not considered, i.e. the pair style has no provisions for handling NULL atom types. you could avoid the segfault by using arguments "C C C C" to map all types to the only available set of types, but i have no idea, whether that will result in the correct behavior.  again, contacting the author is your best shot at getting an authoritative answer.

axel.​

 

Thanks a lot for your help. 

Regards, 


--
Srilok Srinivasan
Graduate Student
Mechanical Engineering
Iowa State University, Ames, IA


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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.