Get molecule ID with reax/c

Dear lammps users

I used reaxff potential. I want to get molecule ID with this reaxff potential. Because the charge atom_style is the subset of full, so I used full atom_style with reax/c command to get molecule ID,and then I want to dump molecule ID. However I got this error message

“Illegal pair_style reax/c command (…/pair_reax_c.cpp:258)”

Is it means that reax/c can only use charge style?

If so, how can I get molecule ID with reax/c command?

The attachment is my data and input file.

Sincerely

Fan Li

coro2.data (5.26 KB)

in.coro-oh (2.47 KB)

Dear lammps users

I used reaxff potential. I want to get molecule ID with this reaxff
potential. Because the charge atom_style is the subset of full, so I used
full atom_style with reax/c command to get molecule ID,and then I want to
dump molecule ID. However I got this error message

“Illegal pair_style reax/c command (../pair_reax_c.cpp:258)”

​this error message has *nothing* at all to do with molecule ids.​

Is it means that reax/c can only use charge style?

​no, it means that your pair_style command is incorrect. probably a typo or
a syntax error.​

​you can use other atom_styles​ for as long as they include the "charge"
field. including the molecule id field requires using either atom style
full or using atom style charge in combination with fix property/atom mol.

please note that reax/c doesn't use or update molecule ids. so they are
just a per-atom property that moves around with their atoms.

If so, how can I get molecule ID with reax/c command?

​please make an effort to be precise with your statements. otherwise it
will be very difficult to give advice, since nobody​ will understand what
you are talking about. for example, there is no "reax/c command" in LAMMPS,
but several reax/c related _styles_ (pair styles and fix styles)

thanks,
     axel.

Hi,

reax/c itself does not "know" molecule ID, there are no molecules in it, only atoms and bond orders of bonds between them. What you (probably) want is computed by fix reax/c/species and is stored by this fix as per-atom vector. Keep in mind, though, that these IDs are assigned from scratch each time fix reax/c/species is invoked, so if there is molecule #1 on two successive steps, there is no guarantee it is the same molecule.

Oleg

13.01.2016, 15:59, "1185201182" <[email protected]>: