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[lammps-users] Error on proc 0: Out of range atoms - cannot compute PPPM
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[lammps-users] Error on proc 0: Out of range atoms - cannot compute PPPM


From: bahman daneshian <bahmanpbamp@...24...>
Date: Wed, 29 Nov 2017 18:05:06 +0330

Dear Lammpser, 

I am permanently facing with this error. please let me know you can help me or not. Actually, I am sure about lattice and pair_style commands as I selected their parameters from text books.


dimension 3
units    real
atom_style     charge
boundary       p p p

#simulation box
region box block 0 10 0 10 0 10 units lattice
create_box      2 box    

lattice custom 1 a1 3.786  0.00000  0.00000   a2  0.0000   3.786  0.00000  a3 1.8925  1.8925  4.7570  &
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
mass 1 47.86
mass 2 16.00


#cube
region          substrate block 0 37.86 0 37.86 0 47.570 units lattice
create_atoms 2 region substrate &
basis 1 1 &
basis 2 1 &
basis 3 2 &
basis 4 2 &
basis 5 2 &
basis 6 2
set type 1 charge 2.196 
set type 2  charge -1.098
group substrate region substrate


#--Phase 2----------------------------------------Buckingham Potential-----------------------------------------------
# Potential

pair_style buck/coul/long 10.0
pair_coeff   1 1   717647.40 0.154 121.067
pair_coeff   1 2   391049.10 0.194 290.331
pair_coeff   2 2   271716.30 0.234 696.888

kspace_style pppm 0.0001


timestep 5

velocity all create 300 12345 mom yes rot no
fix 1 all nvt temp 300.0 300.0 0.01

thermo 100

thermo_style custom   step  temp   


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 10000
unfix 1

Best regards,

Bahman Daneshian