Dear Lammps users,
I am facing with the Lammps error which is kspace is incompatible.
#Phase 1:Initialization ----------------------------------------------------------------------------
units metal
dimension 3
boundary p p p
atom_style charge
#Phase 2: Atom Definition ----------------------------------------------------------------------------
lattice custom 1 a1 4.59373 0.00000 0.00000 a2 0.0000 4.59373 0.00000 a3 0.00000 0.00000 2.95812 &
basis 0.1250 0.8750 0.7500 &
basis 0.1250 0.1250 0.2500 &
basis 0.0816 0.3316 0.8368 &
basis 0.9184 0.6684 0.1632 &
basis 0.3316 0.0816 0.3368 &
basis 0.6684 0.9184 0.6632
region box block 0 10 0 10 -3 15
create_box 2 box #2 is type of atoms: 1 type for aerosol and1 for the substrate
#substrate
region substrate block 0 10 0 10 -2 0
create_atoms 2 region substrate &
basis 1 1 &
basis 2 1 &
basis 3 2 &
basis 4 2 &
basis 5 2 &
basis 6 2
group substrate region substrate
#substrate_botttom
region substrate_bottom block 0 10 0 10 -3 -2
create_atoms 2 region substrate_bottom &
basis 1 1 &
basis 2 1 &
basis 3 2 &
basis 4 2 &
basis 5 2 &
basis 6 2
group substrate_bottom region substrate_bottom
#particle1
region particle1 sphere 5 5 7 3
create_atoms 2 region particle1 &
basis 1 1 &
basis 2 1 &
basis 3 2 &
basis 4 2 &
basis 5 2 &
basis 6 2
group particle1 region particle1
group model union particle1 substrate
#Phase 3: Force Field : Buckingham Potential ----------------------------------------------------------------------------
#pair_style buck/coul/cut 15.0
pair_style buck/long/coul/long cut long 10
pair_coeff 1 1 31120 0.154 5.250
pair_coeff 1 2 16958 0.194 12.590
pair_coeff 2 2 11783 0.234 30.220
kspace_style ewald/disp 0.0001
mass 1 16.00
mass 2 47.86
set type 1 charge 2.196
set type 2 charge -1.098
#phase 4: settings:----------------------------------------------------------------------------
compute temp_substrate all temp/region substrate
compute temp_particle1 particle1 temp/partial 1 1 0
#compute stress_atom_particle1 particle1 stress/atom temp_particle1
#compute stress_particle1 particle1 reduce sum c_stress_atom_particle[3]
compute stress_atom_substrate substrate stress/atom temp_substrate
compute stress_substrate substrate reduce sum c_stress_atom_substrate[3]
compute particle1_vz all reduce/region particle1 sum vz
#phase5: Thermalizations of the model:-----------------------------------------------------------------------
reset_timestep 0
timestep 0.005 # dt=5 femstosecond
velocity model create 300 12345 mom yes rot no
fix 1 model nvt temp 300 300 0.01
thermo 100
thermo_style custom step c_temp_particle1 c_temp_substrate
dump 1 all image 500 image..png type type adiam 1.0 axes yes 0.8 0.02 zoom 1.5 view 80 -30
dump_modify 1 backcolor white boxcolor white acolor 12 blue/red/orange/green/cyan/aqua/yellow/red
run 2000 # 3ns=600000steps is usually enough to reach the equilibrium state as per ref aticle1 for this potential and clustersbelow 6 nm.
unfix 1
phase 4: Aerosol Deposition section------------------------------------------
reset_timestep 0
fix 1 model npt temp 300 300 1 iso 0 0 100
fix 2 substrate temp/rescale 100 300.0 300.0 1.0 1.0 #0.01 0.01
fix_modify 2 temp temp_substrate
velocity particle1 set 0 0 -6.0 # -6.0 means 600 m/s
thermo 100
thermo_style custom step temp c_temp_particle1 c_temp_substrate c_particle1_vz # c_stress_particle1
dump 2 all image 500 image..png type type adiam 1.0 axes yes 0.8 0.02 zoom 1.5 view 80 -30
dump_modify 2 backcolor white boxcolor white acolor 12 blue/red/orange/green/cyan/aqua/yellow/red
run 2000
Bahman Daneshian