errore defining atom creation

Hi,
I’m trying to insert argon atoms in a box with volume 1000 A at 87K

In the box I defined one Ar

This is my inputfile

Hi,
I'm trying to insert argon atoms in a box with volume 1000 A at 87K
In the box I defined one Ar

This is my inputfile

####
# TEST Ar 87K

# System
units real
atom_style full
dimension 3
boundary p p p
newton on on

# Styles
pair_style lj/class2/coul/long 18.5
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_modify tail no
kspace_style ewald 1.0e-07

# box, start molecules on simple cubic lattice

read_data box_10_Ar.data

#probe
molecule ar ./ar.txt

# rigid Ar model
pair_coeff 1 1 0.2000000000 3.8800000000

# masses
mass 1 39.944000

# region
region zone1 block 0 10 0 10 0 10 units box

# group
group group1 region zone1

#create atom
create_atoms 1 zone1 mol ar

# velocity
velocity group1 create 87 87 mom yes rot yes

# MD Settings
neighbor 4.0 bin
neigh_modify every 1 delay 10 check yes
timestep 1.0

# gcmc

thermo 1

compute_modify thermo_temp dynamic yes

variable density equal atoms/vol

fix 1 all gcmc 100 1000000 1000000 0 88891 87.0 0.0 1 mol ar
pressure 0.88 fugacity_coeff 0.90
thermo_style custom step temp press pe ke density vol atoms

run 10000000

###

I obtain this message error
ERROR: Illegal create_atoms command

How can I fix it?

​by using the correct syntax for create_atoms. yours is wrong, hence the
error.

also, please explain what is the point for using a molecule template for a
single atom?
you are just making your life needlessly complicated.

axel.​

Hi,
I'm trying to insert argon atoms in a box with volume 1000 A at 87K
In the box I defined one Ar

This is my inputfile

####
# TEST Ar 87K

# System
units real
atom_style full
dimension 3
boundary p p p
newton on on

# Styles
pair_style lj/class2/coul/long 18.5
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_modify tail no
kspace_style ewald 1.0e-07

# box, start molecules on simple cubic lattice

read_data box_10_Ar.data

#probe
molecule ar ./ar.txt

# rigid Ar model
pair_coeff 1 1 0.2000000000 3.8800000000

# masses
mass 1 39.944000

# region
region zone1 block 0 10 0 10 0 10 units box

# group
group group1 region zone1

#create atom
create_atoms 1 zone1 mol ar

# velocity
velocity group1 create 87 87 mom yes rot yes

# MD Settings
neighbor 4.0 bin
neigh_modify every 1 delay 10 check yes
timestep 1.0

# gcmc

thermo 1

compute_modify thermo_temp dynamic yes

variable density equal atoms/vol

fix 1 all gcmc 100 1000000 1000000 0 88891 87.0 0.0 1 mol ar
pressure 0.88 fugacity_coeff 0.90
thermo_style custom step temp press pe ke density vol atoms

run 10000000

###

I obtain this message error
ERROR: Illegal create_atoms command

How can I fix it?

​by using the correct syntax for create_atoms. yours is wrong, hence the
error.

also, please explain what is the point for using a molecule template for a
single atom?
you are just making your life needlessly complicated.

axel.​

*What is the right syntax?*
*​ ​*

*I wanted to test the mol key then apply it to three atomic systems.*
*​Al​*

​[...]​

How can I fix it?

​by using the correct syntax for create_atoms. yours is wrong, hence the
error.

also, please explain what is the point for using a molecule template for
a single atom?
you are just making your life needlessly complicated.

axel.​

*What is the right syntax?*

LAMMPS Molecular Dynamics Simulator
​​