Get errors when create molecules in a coarse-grained system

Dear LAMMPS users,

I have a coarse-grained molecular system including 2 bead types. I firstly create a pure coarse-grained polymer system with only one bead type and carry out a relaxation. Then I want to randomly add CNT coarse-grained molecules in this pure polymer model, but I got the error message: Invalid atom type in create_atoms mol command.

I’ve read the document of read_data and create_atoms several times but I still miss the problems, and here is part of my input file:

units real

boundary p p p

atom_style full

read_data extra/atom/types 1 extra/bond/types 1 extra/angle/types 1 extra/dihedral/types 1

molecule cnt data.cant offset 1 1 1 1 0

create_atoms 4000 random 21 85526 NULL mol cnt 27957


And the data file of polymer and CNT only contain one type of atom, bond, angle and dihedral, respectively. I wonder where is problem I missed. I would really appreciate any advice because I am a bit confused. Thank you so much in advance.

Best regards,


发送自 Windows 10 版邮件应用

the first argument to the create atoms command is the desired atom type.
you are using 4000, which is clearly outside the range of 1-2, hence the error.
please re-read the documentation of the create_atoms command again with more care.