set angle type

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1

Hi,
I want to attribute the same angle type for all atoms in the system I have created, and I would like to know why the set command will not work in this input script :

#Initialization
units metal
dimension 3
boundary p p p
atom_style angle

#Create atoms
lattice diamond 5.43
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
replicate 3 3 3
mass * 28.0855
velocity all create 300 12345

neighbor 1.0 bin
neigh_modify every 50 delay 0 check no
group Si type 1
set group Si angle 1

I get the following error message : ERROR: Invalid value in set command (set.cpp:291)
Thank you very much,
Paule

2

Hi,
I want to attribute the same angle type for all atoms in the system I have
created, and I would like to know why the set command will not work in this
input script :

simple. you do not have any angles in your system.
the set command sets the angle _type_, it does *not*
_define_ any angles.

when you generate the simulation cell, you have to tell
LAMMPS how many angles and angle types (and bonds,
and so on) you have and then define them.

create_box doesn't do that. you need to use read_data
to set up a system with angles.

axel.