Get errors when create molecules in a coarse-grained system

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1

Sorry about that 4000. I forgot to correct it before I posed it. But I tried the 1 or 2 in the first argument to the create_atoms command, and they didn’t work either.

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 1 random 21 85526 NULL mol cnt 27957

write_data composites.data

ERROR: Invalid atom type in create_atoms mol command (…/create_atoms.cpp:241)

Last command: create_atoms 1 random 21 85526 NULL mol cnt 27957

LAMMPS 2020 version is applied. Is there any other point I missed? Thank you so much in advance.

Hu

发送自 Windows 10 版邮件应用

2

of course it does not work. please re-read the documentation again(!) and pay special attention to examples and explanations for the “mol” keyword. you overlooked that the type value has a special meaning in that case.

axel.