[lammbs-users] nanocluster simulation (invalide : Pair_style & kspace)

Dear Users,

I am trying to simulate global optimised (MgO)10 nanoclusters with the Buckingham potential in LAMMPS.

I found that I cannot use pair_style because the pair_style requires kspace.

In this case which command do I have to use?

  • Input file:

Hi Kang

Have you checked if pair_style buck/coul/long fits your needs? it combines the Buckingham potential and the electrostatic interactions (https://lammps.sandia.gov/doc/pair_buck.html) and you do not need to use any pair_style hybrid/overlay.

HTH
Evangelos

Στις Παρ, 6 Δεκ 2019 στις 11:26 π.μ., ο/η Science is the solution <kdg4206@…24…> έγραψε:

Dear Evangelos,

Thank you for prompt reply.

I tried the input:

18 pair_style buck/coul/long 12.0
19 #pair_coeff * * buck/coul/long
20 #pair_coeff 1 1 none
21 pair_coeff 1 2 21829.732 0.31813 0.0000
22 pair_coeff 2 2 524950.1768 0.14900 642.904849
23
24 set type 1 charge 2.0 # Mg
25 set type 2 charge -2.0 # O

However, it gives the error:

14 ERROR: All pair coeffs are not set (…/pair.cpp:232)
15 Last command: minimize 0 1.0e-100 1000 10000

I have tried with pair_coeff 1 1 none but the error appeared with the comment ; incorrect args for pair coeff.

I appreciate your advice.

Thank you

Kang.

you must use a kspace style that is compatible with your coulomb style. kspace style msm is not compatible with coul/long. please see the documentation for the kspace_style command for more details. in general, for almost all errors, there is some explanation in the manual so that is where you should be looking thoroughly (and then in the mailing list archives) before posting to the mailing list and drawing premature (and incorrect) conclusions.

axel.