Neighbor settings for fix/reax/c/species

Hi,
I tried many different neighbor / neigh_modify setting but I always get warning :

WARNING: Resetting reneighboring criteria for fix reax/c/species (../fix_reaxc_species.cpp:101)

Does anyone know how to properly setup neighbor / neigh_modify for that fix?

Bartlomiej

Hi,
I tried many different neighbor / neigh_modify setting but I always get
warning :

WARNING: Resetting reneighboring criteria for fix reax/c/species
(../fix_reaxc_species.cpp:101)

if you look at the code preceding the line printing the warning, you'll see:

  if (neighbor->delay != 0 || neighbor->dist_check != 0) {
    neighbor->delay = 0;
    neighbor->dist_check = 0;
    rene_flag = 1;
  }

  if (me == 0 && rene_flag) {
    char str[128];
    sprintf(str,"Resetting reneighboring criteria for fix reax/c/species");
    error->warning(FLERR,str);
  }

Does anyone know how to properly setup neighbor / neigh_modify for that fix?

this warning indicates that the neighbor list settings are adjusted so
that the neighborlists are rebuilt in every step (equivalent to
neigh_modify delay 0 check no). there is no problem with that. the
warning simply informs you that the neighbor list settings are not
what you selected. minimize does the same thing.

axel.

That's what I thought so, however when I set neigh_modify to those values I still get this message :confused:
A bug ?

Bartlomiej

That's what I thought so, however when I set neigh_modify to those values I
still get this message :confused:
A bug ?

have you seen the additional check above the one i quoted, which also
requires neigh_modify every to be commensurate with your Nevery and
Nrepeat settings for the fix?

Yes. I have seen that.
My settings are:
fix 03 all reax/c/species 100 1 100 species.reaxc element H C O Fe

Maybe here I do something wrong ?

Regards,
Bartlomiej

Hi,

in this case your neighbor->every will be set to 100, that may be too long (look for dangerous builds). If you do not want averaging, I'd recommend something like 5 1 100 or whatever you like for neighbor list rebuilding frequency instead of 5 (1, 10, ...).

Oleg

Bartlomiej Czerwinski <[email protected]> 4 февраля 2015 г. 15:43:38 написал: