Invalid atom type in fix deposit mol command

LAMMPS LAMMPS General Discussion
,
1

Hello every lammpser

Recently I used the the lammps to simulate the deposition process of molecule GaAs on GaAs substrate.

I set the substrate GaAs(001) with the type 1 for Ga and type 2 for As.
For the deposited molecule, I make a dimer GaAs in .txt and use the molecule command.type 3 for Ga and type 4 for As.

The .txt for GaAs is:

#dimer molecule

2 atoms
1 bonds

Coords

1 0 0 0
2 1.69 0 0

Types

1 3
2 4

and the deposition command is
#--------- Define the deposited atoms----------------------------
group addatoms type 3 4
fix 4 addatoms nve

molecule dimer molecule.dimer

#--------- Deposite the atom the deposited atoms----------------------------
fix 5 addatoms deposit 3200 3 2500 12345 region slab near 0.1 mol dimer vz -0.5 -0.5
fix 6 addatoms wall/reflect zhi EDGE

But there are some errors :
Read molecule template dimer:
1 molecules
0 fragments
2 atoms with max type 2
1 bonds with max type 0
0 angles with max type 0
0 dihedrals with max type 0
0 impropers with max type 0
ERROR: Invalid atom type in fix deposit mol command (…/fix_deposit.cpp:118)
Last command: fix 5 addatoms deposit 3200 3 2500 12345 region slab near 0.1 mol dimer vz -0.5 -0.5
So I wanna know how to deal with this problem.

Thanks for your help

LI

2

You need to study the documentation for fix deposit more carefully. The information you need must be there.

4

Thank you very much. Just now i read the documentation, I found
fix 5 addatoms deposit 3200 3 2500 12345 region slab near 0.1 mol dimer vz -0.5 -0.5
is not right. the 3 is offset :sweat_smile:
so the box is 4, if i set 3, the molecule is not 3 and 4 ,it will become 6 and 7, and it will exceed the range of atom types.
so
I should set as
fix 5 addatoms deposit 3200 0 2500 12345 region slab near 0.1 mol dimer vz -0.5 -0.5
Thanks agian！I always ignore some details. I’ll make sure to pay much more attention to the detail.

1 Like