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


From: bahman daneshian <bahmanpbamp@...24...>
Date: Sun, 26 Nov 2017 09:38:18 +0330

Dear Axel,

Thank you very much for your helpful response. Actually, I need to apply Buckingham potential along with the coulombic interactions between Ti and O.

 According to your advises, I have changed the pair_style and Kspace style so the problem seems to be solved at this stage. thank you.

pair_style buck/coul/long 10.0
pair_coeff   1 1   30858.84 0.154 5.206
pair_coeff   1 2   16815.11 0.194 12.484
pair_coeff   2 2   27272.30 0.234 29.996
set type 1 charge 2.196 
set type 2  charge -1.098
kspace_style pppm 0.0001

With very best regards,
Bahman


On 25 November 2017 at 23:31, Axel Kohlmeyer <akohlmey@...24...> wrote:


On Sat, Nov 25, 2017 at 4:29 AM, bahman daneshian <bahmanpbamp@...33....24...> wrote:
Dear Lammps users,

I am facing with the Lammps error which is kspace is incompatible. 

​which is self-explanatory. you are not using long-range dispersion​ interactions, and thus ewald/disp will refuse.
what is the point of using the born/long/coul/long pair style in the first place, when you are using cutoff for born?
why not use born/coul/long instead and plain ewald? ...and also, why use ewald and not pppm, which is much faster?

axel.
 

#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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--
Dr. Axel Kohlmeyer  akohlmey@...33....24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.