Get errors when create molecules in a coarse-grained system

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1

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 polymer.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

write_data composites.data

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,

Hu

发送自 Windows 10 版邮件应用

2

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.

axel.