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Re: [lammps-users] Different cutoff for hybrid/overly coul/dsf
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Re: [lammps-users] Different cutoff for hybrid/overly coul/dsf


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 7 Jul 2017 08:37:32 -0600

The doc page for the coul/dsf pair style says
it does not take any arguments (other than itype jtype)
for its pair_coeff command.  Hence the errors.

The cutoff must be specified with the pair_style command.
However you can use coul/dsf multiple times (with different
cutoffs) in the pair hybrid/overlay command. Ditto for
any substyle.  See the pair hybrid doc page for details.

Whether that is a good idea and will be a valid model
for pairwise Coulombic interactions is a different Q.

Steve

On Thu, Jul 6, 2017 at 5:06 PM, Kota Ito <kotaito0@...6521...> wrote:
Dear Lammps-Users,

I am now trying to use two cutoffs for "coul/dsf",
in the framework of "hybrid/overlay".

pair_style hybrid/overlay buck 25.0 coul/dsf 0.1 25.0
pair_coeff 1 2 buck 18003.7572 0.205205 133.5381 5.0
pair_coeff 2 2 buck 1388.7730 0.362319 175 25.0
pair_coeff 1 1 buck 0 0.205205 0 25.0
pair_coeff 1 2 coul/dsf 5.0
pair_coeff 2 2 coul/dsf 25.0
pair_coeff 1 1 coul/dsf 25.0

This gives an error
"ERROR: Incorrect args for pair coefficients (../pair_coul_dsf.cpp:184)"
at the position of
"pair_coeff 1 2 coul/dsf 5.0"

This means that I could set two different cutoffs for "buck",
but the syntax for "pair_coeff coul/dsf" is somewhat different.
I have changed the syntax as
"pair_coeff 1 2 coul/dsf 0.1 5.0"
to accept the value of alpha, but the error message is the same.

Please help me if you know the solution.
Thanks in advance.

Kota Ito

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