Ethanol Box

Hi everybody,

i am trying to simulate a ethanol box. but i have found that just after tow steps the simulation was stoped suddenly by the " Out of range atoms - cannot compute PPPM "
i can not find the solution, it is so great if you share your experience with me
the code is attached below:

units real
dimension 3
boundary p p p
atom_style full
read_data ethanol.data

pair_style lj/cut/coul/long 10.0
pair_coeff 1 1 0.387541 0.230120
pair_coeff 2 2 0.235197 0.092048
pair_coeff 3 3 0.315378 0.636386
pair_modify mix arithmetic

bond_style harmonic
bond_coeff 1 560.905 0.9720
bond_coeff 2 342.991 1.093
bond_coeff 3 363.214 1.4180
bond_coeff 4 306.432 1.5080

angle_style harmonic
angle_coeff 1 57.069 106.5030
angle_coeff 2 56.205 108.5770
angle_coeff 3 45.770 110.5490
angle_coeff 4 37.134 108.8360
angle_coeff 5 71.390 108.1330

kspace_style pppm 1.0e-5

velocity all create 1.0 12345689 dist uniform
fix 2 all npt temp 298.0 298.0 100.0 iso 1.0 1.0 100.0

neighbor 2.0 bin
neigh_modify delay 0 every 10 check yes
thermo 50
thermo_style custom step temp vol pe ke etotal
thermo_modify norm no flush yes

dump 1 all xyz 10 et.xyz
restart 10000 298K.1Bar.restart

timestep 0.5
run 200000

This error and question comes up often. Please read the manual
which explains it (doc/Section_errors.html), and search the mail
list if you have further Qs.

Ray