Dear LAMMPS users ,
I want to deposit M molecules on a surface .
first with using of “read_data” i read just surface information .
Surface atom type is 1 .
then I use molecule command : molecule BB Cluster.txt
molecule template :
6 atoms
Masses
1 10
2 10
3 10
4 20
5 20
6 20
Types
1 2
2 2
3 2
4 3
5 3
6 3
Charges
1 0.0
2 0.0
3 0.0
4 0.0
5 0.0
6 0.0
Coords
1 0.5003541958612496 0.5713072471874526 0.4375512368968678
2 0.4997773715341936 0.5731512280907337 0.5703550822149780
3 0.4996211462995228 0.4403783837571849 0.5736854046650305
4 0.4096301359594353 0.5051720679672734 0.5044832740884743
5 0.5001853673844797 0.4395420846382196 0.4418476186386376
6 0.5903405344611204 0.5049696278591518 0.5052667544960038
and at the end I use deposit command :
fix 2 all deposit 10 1 100 12345 region slab mol BB
I get this error : "Invalid atom type in fix deposit mol command (…/fix_deposit.cpp:112) "
Can you please let me know what is my mistake ?
Thanks a lot .
Regards,
Saeed.
Dear LAMMPS users ,
I want to deposit M molecules on a surface .
first with using of "read_data" i read just surface information .
Surface atom type is 1 .
[...]
and at the end I use deposit command :
fix 2 all deposit 10 1 100 12345 region slab mol BB
I get this error : "Invalid atom type in fix deposit mol command
(../fix_deposit.cpp:112) "
Can you please let me know what is my mistake ?
in LAMMPS the number of atom types is locked in when you define the
simulation box , i.e. in your case when you use read_data, and cannot
be changed after that.
so how many atoms types did you reserve in your data file? 3? less than 3??
axel.
in data file ( it is a surface ) there is just one atom type !
I want to deposit N molecules ( with two atom types ( 2 and 3 )) on this surface .
in data file ( it is a surface ) there is just one atom type !
I want to deposit N molecules ( with two atom types ( 2 and 3 )) on this
surface .
so just draw the logical conclusion from what you see and what i told
you, and you know what to do.
axel.
Dear Axel ,
You are always positive energy
Thanks a lot for your help .
Best,
Saeed.
The read_data command has options to allocate
space for extra atoms (and other) types beyond
what is defined in the data file.
Steve