LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Error on proc 0: Out of range atoms - cannot compute PPPM
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 29 Nov 2017 09:55:47 -0500



On Wed, Nov 29, 2017 at 9:35 AM, bahman daneshian <bahmanpbamp@...24...> wrote:
Dear Lammpser, 

I am permanently facing with this error. please let me know you can help me or not.

​this is an error, where you should do some research on your own first.
this has been reported many times (and almost always is an input error).
please have the courtesy and do a proper search through the lammps documentation and the mailing list archives before posting inquiries like this one.​ it will help to improve your understanding and self-reliance and it will make it more likely that you get helpful responses in the future, since people don't like to have to repeat the same stuff over and over again.

thanks for your understanding,
      axel.


 
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

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users




--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.