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Re: [lammps-users] Out of range atoms - cannot compute PPPM
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Re: [lammps-users] Out of range atoms - cannot compute PPPM


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 11 Oct 2017 11:48:53 -0400



On Wed, Oct 11, 2017 at 11:38 AM, R. Varsha <varsharani.0909@...24...> wrote:
Hello Axel,

Yes I went through the link you have sent. And I changed my neigh_modify command and timestep also according to solution in documentation. But I am getting segmentation fault.

​there are many more reasons for the error you quote and corresponding different approaches to cure them.

​simplify your input, observe what is ​going on by visualizing the trajectory, observing energies and more.
also, there are a gazillion of discussions of what to do in the mailing list archives.

most likely your starting geometry is bad or your force field parameters are bogus.

axel.
 
 





--
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.