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Re: [lammps-users] Issues with PPPM errors
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Re: [lammps-users] Issues with PPPM errors


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 11 Oct 2017 06:32:46 -0400



On Wed, Oct 11, 2017 at 3:04 AM, Jonathan Torstensen <jonators@...33....24...> wrote:
Hi! 

I am running cellulose polymer chains, that I have drwan and calculated (bonds,angels etc) using Maestro. 

I keep getting a pppm errors in LAMMPS. Why?  

​there are lots of possible reasons why PPPM may error out. the manual provides a list of common ones in the Errors chapter.​
​there is not enough information provided here to assess which one applies in your case.

axel.​

 

pair_style lj/cut/coul/long 9.0 9.0
pair_modify tail yes
kspace_style pppm 1e-6


Best, 





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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.