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[lammps-users] Out of range atoms - cannot compute PPPM
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[lammps-users] Out of range atoms - cannot compute PPPM


From: "R. Varsha" <varsharani.0909@...24...>
Date: Wed, 11 Oct 2017 21:03:39 +0530

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
#############################################
compute  1 solutions temp
fix      1 fluidmols shake 0.0001 20 0 b 1 a 1
fix      2 solutions nvt temp 300.0 300.0 100.0
run      10000
#######################################
fix      3 all efield 0.0 0.0 0.1       

velocity    solutions create 300 432567 dist uniform


timestep       1.0
reset_timestep 0

#Minimization
minimize   1.0e-3 1.0e-4 100 1000
print "Min"




Thanks & Regards
R. Varsha