Problem with "fix property/atom" and "compute property/atom"

Submitted by abehjatian on Sun, 09/28/2014 - 00:45

Hi,

I want to define a new atom property using "fix property/atom" and then access it in cpp files by "find_custom( char *name, int &flag)".
Is there any inconsistency between "fix property/atom" and "compute property/atom" in LIGGGHTS?
I want to use them together but I get an error. It works fine in LAMMPS.

In LIGGGHTS, I use:

fix 1 all property/atom d_watomc scalar yes no no 0.0
run 0
compute 1 all property/atom d_watomc

but I get : "ERROR: Compute property/atom integer vector does not exist"

In LAMMPS :

fix 1 all property/atom d_watomc
compute 1 all property/atom d_watomc

and it works.

Thanks
Ali

ckloss's picture

ckloss | Fri, 10/03/2014 - 09:22

Hi Ali,

LIGGGHTS is not LAMMPS! Check out the doc page of fix property/atom in LIGGGHTS - your command registers a scalar, but you try to compute a vector.

Best wishes
Christoph