I would like to add molecules in a porous system (a cylinder).
If I use this command:
create_atoms 0 random 250 12045 tube mol h2omol 35465
it works, but due to overlaps the simulation crash and the shake forbid minimization.
So I try this command:
create_atoms 0 random 250 12045 tube mol h2omol 35465 overlap 2.0 maxtry 50
but then I get:
ERROR: Illegal create_atoms command (src/create_atoms.cpp:226)
Last command: create_atoms 0 random 250 12045 tube mol h2omol 35465 overlap 2.0
Is it because the "overlap can’t find enough space to put the molecules ? I guess not since it gives the same error with overlap 0.5.
I tried to use a pack generated by packmol but I still have few overlaps.
Where did I make a mistake ? Thanks for helping.
Most likely you looked at a version of the LAMMPS manual that is not consistent with the LAMMPS version you have. The overlap keyword was added only very recently: Release Patch release 2 June 2022 · lammps/lammps · GitHub
Please also see: 1.2. What does a LAMMPS version mean — LAMMPS documentation
thank you, I totally missed that !
It is strange: I did my research in the stable version of lammps doc, but it gives me results for the last patch indeed (see my capture. 29 sep 2021 but in the results it is written Jun 2, 2022 below “create_atoms”).
This uses a google search, which will not automatically take you to the stable version of the manual.
The link to the stable version would be: create_atoms command — LAMMPS documentation
The best way to look for commands is to click on the “Commands” link at the top right.
Thanks for adding it!