[lammps-users] hybrid atom style data file

hello all,
I have a complex system of peptide water and metal atoms.for :
atom_style hybrid full dipole
I modified datafile atom section which was generated by charmm2lammps tools, in this format:
atomID atomtype x y z moleculeID q mux muy muz
but everytime got this error:
ERROR: Incorrect atom format in data file (…/atom.cpp:892)
Last command: read_data BYZ.data extra/atom/types 2 group pepwater

when I change atom style to atom_style hybrid full (not mentioning dipole) it works.

I would be thankful if any one has faced the same problem, sharing his experience with me. thanks

please check your data file very carefully. there may be a typo or some other issue.

the format you mention works. this can be verified by creating a minimal input like the following:

file in.hybrid:
atom_style hybrid full dipole
read_data hybrid.data

file hybrid.data:
LAMMPS test data file

1 atoms
1 atom types

0.0 1.0 xlo xhi
0.0 1.0 ylo yhi
0.0 1.0 zlo zhi

Masses

1 1.0

Atoms

1 1 0.5 0.5 0.5 1 0.2 0.1 0.1 0.1

This input runs without an error:

lmp_serial -in in.hybrid
LAMMPS (14 May 2021)
using 1 OpenMP thread(s) per MPI task
Reading data file …
orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.0000000 1.0000000 1.0000000)
1 by 1 by 1 MPI processor grid
reading atoms …
1 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 = 0.001 seconds
Total wall time: 0:00:00

Thanks Axel,
But I used exactly your test files and got the same Error.
LAMMPS (3 Mar 2020)
Reading data file …
orthogonal box = (0 0 0) to (1 1 1)
1 by 1 by 1 MPI processor grid
reading atoms …
ERROR: Incorrect atom format in data file (…/atom.cpp:892)
Last command: read_data hybrid.data

might it be related to my lammps version or any other issue?
Thanks

you can very easily check if this is version specific by making a test with a newer version of LAMMPS.
the whole handling of atom styles was refactored in spring 2020, so there is a good chance that you are running into a bug that has since been fixed.

axel.