I wanted to simulate water droplets impacting metal surfaces. However,I am getting a similar error over and over again that says"Create_atoms region region does not exist (src/create_atoms.cpp:130)".The water model works perfectly fine while I simulate it without metal but pin point the issue when I integrate it with a metal substrate. Can somebody help me here if I am missing anything here. Much appreciated !
Here is the script I used
units real
atom_style full
boundary p p f
1. Define the simulation box
lattice bcc 3.61
region box block 0 50 0 50 0 100
create_box 3 box bond/types 1 angle/types 1 extra/bond/per/atom 1 extra/angle/per/atom 1
2. Load the SPC/E water molecule definition
molecule water spce.mol
3. Define the droplet region for water molecules
region droplet sphere 25 25 70 11.0
4. Define the substrate region
region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate
5. Create water molecules in the droplet region
create_atoms 2 random 100 12345 region droplet mol water 12345 overlap 1.33
6. Define bond and angle styles for SPC/E water
bond_style harmonic
angle_style harmonic
7. Define bond and angle coefficients for SPC/E water
bond_coeff 1 450.0 0.9572
angle_coeff 1 55.0 104.52
8. Define masses for atom types
mass 1 63.546
mass 2 15.9994
mass 3 1.008
9. Set charges for SPC/E water
set type 2 charge -0.8476
set type 3 charge 0.4238
10. Set pairwise interactions
pair_style hybrid/overlay lj/cut/coul/long 10.0 eam
pair_coeff 1 1 eam Cu_u3.eam
pair_coeff 1 2 lj/cut/coul/long 0.1554 3.166
pair_coeff 1 3 0.0 0.0
pair_coeff 2 2 lj/cut/coul/long 0.1554 3.166
pair_coeff 2 3 0.0 0.0
pair_coeff 3 3 0.0 0.0
11. Constrain SPC/E geometry using SHAKE
fix shake_fix all shake 0.0001 20 0 b 1 a 1
12. Set dynamics
fix 1 all nve
fix 2 all langevin 300.0 300.0 100.0 987654
13. Define output and dumps for visualization
thermo_style custom step atoms temp epair etotal press
thermo 100
dump 1 all atom 50 dump.impact.molecule
14. Run the simulation
run 10000