Regarding putting files of different format together.

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1

Hi,

I am trying to build a complex geometry where one group of atoms has atomic atom_style while other one has charge atom_style. So I have two input data file to be read. When I am using the hybrid atom_style for charge and atomic, I have to convert the data files to hybrid style format also. Can anyone suggest how can I convert the two data files( atomic and charge ) to hybrid atom_style format? Thanks all !
Best regards
Joy Acharjee

2

You don’t need atom style hybrid. Atom style charge is a superset of atomic. So just use charge for all.
Axel

3

Dear Mr. Axel,

Thanks for your reply. I was trying to do what you suggested. But it is not working, can you have a look at this code please?

clear
log copper_box_300k.log
units metal
dimension 3
boundary p p p
atom_style charge
atom_modify map array
atom_modify map array sort 0 0

-------------Create atoms and box-------------------------

read_data Cu222O.R extra/atom/types 3
read_data Data.R1 add append shift 100.0 100.0 100.0

thermo 20

dump 2 all atom 100 CuO.lammpstrj
write_data Cu2252O.R
run 500
Here the two files are in different atomic format: first one is charge and the second one is atomic. When lammps is trying to read the second file it is showing that incorrect atomic format. Can you help me please? Thanks again for your help.

4

You cannot load a data file in a format different from your atom style.

Axel

5

So what should I do now? Convert the file or use hybrid atomic style? Thanks!