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Re: [lammps-users] Error: kspace is incompatible
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Re: [lammps-users] Error: kspace is incompatible


From: Stefan Paquay <stefanpaquay@...24...>
Date: Sat, 25 Nov 2017 12:20:12 -0500

This probably means your kspace style is not compatible with whatever else your script is doing. You probably ought to reduce the complexity of  your input script to make the issue more easily identifyable. 

On Nov 25, 2017 6:17 AM, "bahman daneshian" <bahmanpbamp@...24...> wrote:
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 1*2 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 1*2 blue/red/orange/green/cyan/aqua/yellow/red

run 2000


Bahman Daneshian

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