newton          on

variable        T equal  300

variable        P equal  1.0

timestep        1

thermo          10000

units		    real

dimension	    3

boundary	    p p p

include         "system.in.init"

read_data       system.data

include         "system.in.settings"

velocity        all create $T 825577 dist gaussian

neighbor    	2.0 bin

neigh_modify    every 1 delay 1 check yes

fix			    NVT all nvt temp $T $T 100.0

dump		    1 all custom 100000 dump.lammpstrj id type x y z 

dump_modify     1 sort id

run				100

variable        Cx equal  28.0 # the center of the sample in the x direction

variable        Cy equal  28.0 # the center of the sample in the y direction

variable        Cz equal  28.0 # the center of the sample in the z direction

variable        R  equal  19.64157993 # the radius of the spherical vessel

variable        rc equal 0.7*v_R

#################

region          SP sphere ${Cx} ${Cy} ${Cz} ${rc} side in units box

group           ball dynamic all region SP every 1 

group           ball include molecule

variable        Mx atom x*q

variable        My atom y*q

variable        Mz atom z*q

compute         dipole ball reduce sum v_Mx v_My v_Mz
#################
#
#set 			atom * image 0 0 0

compute         mychunk all chunk/atom bin/sphere ${Cx} ${Cy} ${Cz} 0.0 ${rc}  1 nchunk every ids every

compute         dipole1 all dipole/chunk mychunk

fix             test1 all ave/time 100 1 100 c_dipole1[*] file tmp1.out mode vector
fix             test2 all ave/time 100 1 100 c_dipole[*] file tmp2.out mode vector

run             10000

write_data      system_ice.data

clear