Out of range atoms - cannot compute PPPM

Hello All,

I am running a simulation of water molecules + ions.

And I faced the error -
ERROR on proc 0: Out of range atoms - cannot compute PPPM.

My lammps input script is as follows-

Lammps input for H2O + KCl

units real
dimension 3
boundary p p p
atom_style full
atom_modify id yes
processors * * *

read_data system.data

Group definition

group hydrogens type 2
group oxygen type 1
group fluidmols type 1 2
group potassium type 3
group chloride type 4
group ions type 3 4
group solutions type 1 2 3 4

Interaction potential for atoms

pair_style lj/cut/coul/long 10.0 10.0
kspace_style pppm 1.0e-4
pair_coeff 1 1 0.15535 3.166 # O
pair_coeff 2 2 0.0 0.0 # H
pair_coeff 3 3 0.43 2.84 # K
pair_coeff 4 4 0.0128 4.83 # Cl
pair_modify mix arithmetic
bond_style harmonic
bond_coeff 1 1000.00 1.000
angle_style harmonic
angle_coeff 1 100.0 109.47
print “Angle”
dielectric 1.0

neigh_modify delay 10 every 1 check yes
reset_timestep 0
min_style cg

thermo 50
thermo_style one
dump 1 ions dcd 100 ions.dcd
dump 2 fluidmols dcd 100 fluidmols.dcd
dump 3 all custom 1000 wation.lammpstrj id type x y z
restart 1000 lammps.restart1 lammps.restart2

Hello All,

I am running a simulation of water molecules + ions.
And I faced the error -
ERROR on proc 0: Out of range atoms - cannot compute PPPM.

LAMMPS Molecular Dynamics Simulator

*# Lammps input for H2O + KCl
units real
dimension 3
boundary p p p
atom_style full
atom_modify id yes
processors * * *

read_data system.data

Group definition

group hydrogens type 2
group oxygen type 1
group fluidmols type 1 2
group potassium type 3
group chloride type 4
group ions type 3 4
group solutions type 1 2 3 4

Interaction potential for atoms

pair_style lj/cut/coul/long 10.0 10.0
kspace_style pppm 1.0e-4
pair_coeff 1 1 0.15535 3.166 # O
pair_coeff 2 2 0.0 0.0 # H
pair_coeff 3 3 0.43 2.84 # K
pair_coeff 4 4 0.0128 4.83 # Cl
pair_modify mix arithmetic
bond_style harmonic
bond_coeff 1 1000.00 1.000
angle_style harmonic
angle_coeff 1 100.0 109.47
print “Angle”
dielectric 1.0

neigh_modify delay 10 every 1 check yes
reset_timestep 0
min_style cg

thermo 50
thermo_style one
dump 1 ions dcd 100 ions.dcd
dump 2 fluidmols dcd 100 fluidmols.dcd
dump 3 all custom 1000 wation.lammpstrj id type x y z
restart 1000 lammps.restart1 lammps.restart2

Hello Axel,

Yes I went through the link you have sent. And I changed my neigh_modify command and timestep also according to solution in documentation. But I am getting segmentation fault.

you are needlessly spamming this mailing list with redundant data again.

please stop this.

axel.

Sorry, but that time a single had missed when I was copying my script in the mail.

*single line - run

Hello Axel,

Yes I went through the link you have sent. And I changed my neigh_modify
command and timestep also according to solution in documentation. But I am
getting segmentation fault.

​there are many more reasons for the error you quote and corresponding
different approaches to cure them.

​simplify your input, observe what is ​going on by visualizing the
trajectory, observing energies and more.
also, there are a gazillion of discussions of what to do in the mailing
list archives.

most likely your starting geometry is bad or your force field parameters
are bogus.

axel.

Sorry, but that time a single had missed when I was copying my script in
the mail.

​regardless ​of that, you copied *twice* an input that *cannot* produce the
error you quoted, because it will exit _before_ with a *different* error.

so you have now wasted my time due to your carelessness and stopped any
desire on my side to help you.

axel.