problem with "read_data" command

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1

Hi Lammps Users:

I have a data file for a polymer. I want to use the class2 bond style for the first bond type and Morse style of the rest types (totally 15 types). Thus in the data file (attached) you may notice the first bond type has 4 parameters and the rest types all have 3 parameters. The first question is, is it legal to write a data file in this way?

In my input file, I use “bond_style hybrid class2 morse” followed lines specifying styles and parameters for each type. However I have troubles regarding where to put the “read_data” command. If I put it before bond_style and bond_coeff, the script will be stuck at “scanning data files” forever after it is submitted for running. If I put it after bond_coeff, error message “Bond_coeff command before simulation box is defined” will be returned.

So any suggestions to solve the problem? Thanks.
(Attachments are in the .rar pack. the “equilibrate.in” is the input file, the .lammps05 file is the data file)

Shaorui

attachement.rar (4.72 MB)

2

The simplest solution is to put the bond_style and bond_coeff lines
in your input script, in which case your data file need not define
any bond coeffs. You can put the bond coeff lines in the data
file if you want using the exact same syntax as they appear
in your input script, i.e. they should contain the bond sub-style
in each line, e.g. Morse or class2.

Steve