|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.
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 didn’t 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.