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Re: [lammps-users] table pair style
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Re: [lammps-users] table pair style

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 5 Nov 2017 06:02:27 -0500

On Sun, Nov 5, 2017 at 3:03 AM, Fu Xueqiong <fuxueqiong@...4241...15...> wrote:
Dear lammps users,

I want to check if LJ table potential can reproduce analytic potential results, so I get table.txt by the following scripts:

Pair_style        lj/cut 2.5
Pair_coeff       * * 1.0 1.0 2.5

Pair_write       1 1 5000 r 0.5 2 table.txt LJ

But when I use this table potential via

Pair_style       table linear 5000
Pair_coeff       * * table.txt LJ

There is a warning massage:

WARNING: 1 of 5000 force values in table are inconsistent with -dE/dr.

Why is the force values inconsistent with -dE/dr?

​because the test for -dE/dr fails at the minimum of the potential.
so the warning is to be expected. you should only worry, if there are more than one points inconsistent.


the outer cutoff(2 A) is less than lj cutoff(2.5 A).

Thank you in advance.

Best wishes.


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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.