help reading data: hybrid atom style


I’m getting stuck using read_data. I get the following error when reading in the data.chain input file and using the in.chain script. I’ve previously run the simulation using uncharged chains, but now want to charge the system up and have to use atom_style hybrid bond charge (right)? I’ve created some extra atoms and pasted them in a new data.chain file along with the old Atom x,y,z coords and Bond information from the previously uncharged network and I thought that I’d got the Atom style format right e.g.

Atom-ID type x y z mol-ID charge nx ny nz

but I still get the following error during the read-in

ERROR: Incorrect atom format in data file (atom.cpp:594)

Any ideas? Have I missed something about the line style maybe?



PS sorry the data.chain file is rather large… :frowning:

in.chain file

units lj
atom_style hybrid bond charge
special_bonds fene

bond_style fene

pair_style lj/cut/coul/long 10.0

read_data data.chain

pair_coeff * * 100.0 3.0

bond_coeff * 30.0 1.5 1.0 1.0

neighbor 0.4 bin
neigh_modify every 1 delay 1

fix 1 all nve
fix 2 all langevin 1.0 1.0 10.0 904297

thermo 100
timestep 0.012

run 100

data.chain (870 KB)

Atom-ID type x y z mol-ID charge nx ny nz

This looks correct - every atom in the Atoms
data section has this format?

You can just use atom_style full if you like.