How to use lj/cut/coul/long together with lj/cut/coul/cut

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1

Dear lammps-user

I want to use the lj/cut/coul/long together with the pair style lj/cut/coul/cut. However, after I run this commands, the error happen. Here is my command and my error. Can the two pair style (lj/cut/coul/long and pair style lj/cut/coul/cut.) be used together? Thank you for your help.

pair_style hybrid lj/cut 15.0 lj/cut/coul/long 15.0 15.0 lj/cut/coul/cut 15.0 15.0

pair_coeff 1 1 lj/cut 0.0 0.0

pair_coeff 1 2 lj/cut/coul/cut 0.00778 3.333

pair_coeff 1 3 lj/cut/coul/cut 0.0 0.0

pair_coeff 2 2 lj/cut/coul/long 0.0067 3.166

pair_coeff 2 3 lj/cut/coul/long 0.0 0.0

pair_coeff 3 3 lj/cut/coul/long 0.0 0.0

The error:

PPPM initialization …
ERROR: Coulomb cutoffs of pair hybrid sub-styles do not match (…/pair_hybrid.cpp:935)
Last command: run 1000000

2

Dear lammps-user

I want to use the lj/cut/coul/long together with the pair style lj/cut/coul/cut. However, after I run this commands, the error happen. Here is my command and my error. Can the two pair style (lj/cut/coul/long and pair style lj/cut/coul/cut.) be used together? Thank you for your help.

regardless of the error. those two pair styles should not be used together in a hybrid setting like you are using them, since the kspace style is applied to all atoms and thus the real-space forces would be wrong for those atoms where you are using coul/cut instead of coul/long. in fact, there is no need to use a hybrid style at all. you can just use lj/cut/coul/long for everything.

axel.