Hi,
I am trying to use a “hybrid dipole full sphere” atom style, however, I get an error regarding my data file. As I count, there should be 12 columns in the Atoms section of my data file as follows:
atom_id, atom_type, x, y, z, q, mux, muy, muz, mol_id, diameter, density
But my simulation goes through only when my data file contains 13 columns. I just found this out by trial and error. Does anyone have any clue what might be possibly wrong with my data file?
Thanks
Sarah
what is your lammps version?
when i use the current patch version (8 April 2021), a 12 column (or 15 column with image flags) Atoms section is accepted and a 13 column variant rejected.
axel.
i.e the following input:
atom_style hybrid dipole full sphere
read_data hybdip.data
works with this data file:
2 atoms
1 atom types
-5 5 xlo xhi
-5 5 ylo yhi
-5 5 zlo zhi
Atoms
1 1 0.0 0.0 0.0 0.0 1.0 0.0 0.0 1 1.0 1.0
2 1 1.0 0.0 0.0 0.0 0.0 0.0 1.0 1 1.0 1.0
As can be seen from this screen output:
LAMMPS (8 Apr 2021)
using 1 OpenMP thread(s) per MPI task
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:156)
Reading data file …
orthogonal box = (-5.0000000 -5.0000000 -5.0000000) to (5.0000000 5.0000000 5.0000000)
1 by 1 by 1 MPI processor grid
reading atoms …
2 atoms
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.004 seconds
Total wall time: 0:00:00
Axel.
The latest version I have access to is 9Jan20 which gave me the same error. I’ll try to install your version to see if it works.
Thanks
Sarah
I tried running the simulation with the 8Apr2021 version and it went through fine.
Cheers,
Sarah