out of range atoms - cannot compute PPPM

Hi pritam.

It is easy to diagnose yourself as to what the problem is.

I am attaching my input script for spce/water model if it will help

SPC/E water box benchmark

units real

atom_stylefull
boundary p p p

pair_style lj/charmm/coul/charmm 6 9
#kspace_style ewald 1e-4

bond_styleharmonic

angle_style harmonic

read_data data.spce
replicate 6 6 10

neighbor 2.0 bin
neigh_modifyevery 1 delay 10 check yes

minimize 1.0e-4 1.0e-6 100 1000

compute 1 all pe
variable e equal c_1/360

thermo_style custom step density temp press pe ebond eangle v_e lx ly lz

thermo 100
reset_timestep 0
timestep 2

fix 1 all shake 0.0001 20 0 b 1 a 1
fix mom all momentum 1 linear 1 1 1
velocity all create 300 432567

fix 2 all npt temp 300 300 100 iso 1 1 1000
run 100000
unfix 2
reset_timestep 0

fix 2 all nvt temp 300 300 100
#iso 1 1 1000
dump 1 all custom 2000 dump_spce.lammpstrj id type x y z q
dump_modify 1 sort id
run 20000000
quit

Good luck

Arun