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Re: [lammps-users] pair_style table WARNING
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Re: [lammps-users] pair_style table WARNING


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 23 Aug 2017 08:17:45 -0400



On Wed, Aug 23, 2017 at 3:01 AM, michelle <2730103249@...3079......> wrote:

Dear lammps users,

 

I get my table potential files via pair_write command and when I use these table files in my simulation, there is a WARNING: 59 of 3000 force values in table are inconsistent with dE/dr. I searched the manual but didnt find explanation for this WARNING.

 

Could you please tell me how to let all force values consistent with dE/dr? And why do I get this WARNING?


​this test was added to LAMMPS in order to identify tables where energy and forces don't match.
you should almost always get this warning, usually just warning you about 1 point, since most potentials have at least one turning point.
it is not a very good test, since it frequently prints false positives, due to truncation and rounding in the table files.
when you generate your potential tables via pair_write you should not worry, if your corresponding analytical potential input is working fine.
​sometimes, you can tweak this by changing the number of tabulation points.

axel.​

 

 

Thank you so much.

 

Best wishes.

Lily


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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.