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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.

axel.​

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

Thank you in advance.

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.