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


From: Michał Kański <michal.kanski@...2460...>
Date: Wed, 23 Aug 2017 09:38:37 +0000

This warning does not automatically mean that a tabulated potential is incorrect, because force values are inconsistent with -dE/dr at inflection points. If the force of the tabulated potential changes sign 59 times there are no errors and you can ignore the warning.

 

Michal

 

From: Fu Xueqiong
Sent: 23 August 2017 10:55
To: 'lammps (lammps-users@lists.sourceforge.net)'
Subject: [lammps-users] pair_style table WARNING

 

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?

 

Thank you so much.

 

Best wishes.

Lily