Distance-dependent dielectric question

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1

I am working on the problem of the distance-dependent dielectric (coul/diel) correction using lammps-30Sep13 And I get the following error, “ERROR: Illegal pair_style command (…/pair_coul_long.cpp:201)”.

I am using the following commands.

pair_style hybrid/overlay lj/cut/coul/long 15 gauss 3.5 coul/diel 10

pair_coeff 1 1 lj/cut/coul/long 0.0 0 # Rodion1-Rodion1
pair_coeff 1 2 lj/cut/coul/long 0.0 0 # Rodion1-Rodion2
pair_coeff 1 3 lj/cut/coul/long 0 0 # Rodion1-hrod1
pair_coeff 1 4 lj/cut/coul/long 0.0 0 # Rodion1-hRod2
pair_coeff 1 5 lj/cut/coul/long 0.1553 10.583 21.166 # Rodion1-counterion
pair_coeff 2 2 lj/cut/coul/long 0.0 0 # Rodion2-Rodion2
pair_coeff 2 3 lj/cut/coul/long 0 0 # Rodion2-hrod1
pair_coeff 2 4 lj/cut/coul/long 0 0 # Rodion2-hrod2
pair_coeff 2 5 lj/cut/coul/long 0.1553 10.583 21.166 # Rodion2-counterion
pair_coeff 3 3 lj/cut/coul/long 0.0 0 # hrod1-hrod1
pair_coeff 3 4 lj/cut/coul/long 0.0 0 # hRod1-hRod2
pair_coeff 3 5 lj/cut/coul/long 0.1553 3.683 # hrod1-counterion
pair_coeff 4 4 lj/cut/coul/long 0.0 0 # hRod2-hRod2
pair_coeff 4 5 lj/cut/coul/long 0.1553 3.683 # hrod2-counterion
pair_coeff 5 5 lj/cut/coul/long 0.1553 3.166 10 # counterion-counterion

pair_coeff 1 1 gauss 0.0 1.0 # Rodion1-Rodion1
pair_coeff 1 2 gauss 0.0 1.0 # Rodion1-Rodion2
pair_coeff 1 3 gauss 0.0 1.0 # Rodion1-hrod1
pair_coeff 1 4 gauss 0.0 1.0 # Rodion1-hrod2
pair_coeff 1 5 gauss 0.0 1.0 # Rodion1-counterion
pair_coeff 2 2 gauss 0.0 1.0 # Rodion2-Rodion2
pair_coeff 2 3 gauss 0.0 1.0 # Rodion2-hrod1
pair_coeff 2 4 gauss 0.0 1.0 # Rodion2-hrod2
pair_coeff 2 5 gauss 0.0 1.0 # Rodion2-counterion
pair_coeff 3 3 gauss 0.0 1.0 # hrod1-hrod1
pair_coeff 3 4 gauss 0.0 1.0 # hrod1-hrod2
pair_coeff 3 5 gauss 1.285 6.1 0.5 # hrod1-counterion
pair_coeff 4 4 gauss 0.0 1.0 # hrod2-hrod2
pair_coeff 4 5 gauss 1.285 6.1 0.5 # hrod2-counterion
pair_coeff 5 5 gauss 0.0 1.0 # counterion-counterion

pair_coeff 1 1 coul/diel 0.0 1.0 # Rodion1-Rodion1
pair_coeff 1 2 coul/diel 0.0 1.0 # Rodion1-Rodion2
pair_coeff 1 3 coul/diel 0.0 1.0 # Rodion1-hrod1
pair_coeff 1 4 coul/diel 0.0 1.0 # Rodion1-hrod2

pair_coeff 1 5 coul/diel 0.0 1.0 # Rodion1-counterion
pair_coeff 2 2 coul/diel 0.0 1.0 # Rodion2-Rodion2
pair_coeff 2 3 coul/diel 0.0 1.0 # Rodion2-hrod1
pair_coeff 2 4 coul/diel 0.0 1.0 # Rodion2-hrod2
pair_coeff 2 5 coul/diel 0.0 1.0 # Rodion2-counterion
pair_coeff 3 3 coul/diel 0.0 1.0 # hrod1-hrod1
pair_coeff 3 4 coul/diel 0.0 1.0 # hrod1-hrod2
pair_coeff 3 5 coul/diel 72 3.75 1.0 # hrod1-counterion
pair_coeff 4 4 coul/diel 0.0 1.0 # hrod2-hrod2
pair_coeff 4 5 coul/diel 72 3.75 1.0 # hrod2-counterion
pair_coeff 5 5 coul/diel 0.0 1.0 # counterion-counterion

I really appreciate any suggestions.

Shahzad

2

I am working on the problem of the distance-dependent dielectric (coul/diel)
correction using lammps-30Sep13 And I get the following error, "ERROR:
Illegal pair_style command (../pair_coul_long.cpp:201)".

I am using the following commands.

the cannot be. you do not even use coul/long anywhere and thus you
cannot get this error message.

axel.

3

Hi Axel,

I don’t get your point. I have used "pair_coeff 1 1 lj/cut/coul/long " and I am getting this error “ERROR: Illegal pair_style command (…/pair_gauss.cpp:166)”.
I attached the files if you wanna check.

Shahzad

in3.simple (6.01 KB)

atoms.100 (8.88 KB)

4

Hi Axel,

I don't get your point. I have used "pair_coeff 1 1 lj/cut/coul/long
" and I am getting this error "ERROR: Illegal pair_style command
(../pair_gauss.cpp:166)".

now this is a *different* error message than the one you quoted in
your original post and that makes a big difference.

and even if you use lj/cut/coul/long, you *cannot* get an error from
the file pair_coul_long.cpp

what illegal pair style means is explained in the LAMMPS manual: you
use the wrong parameters in the pair style command.

I attached the files if you wanna check.

read the documentation and input the correct parameters. i don't run a
"fix-my-input" service.

axel.