# a temp/region test taking SPC/E water as an example

# settings

variable            t equal 300 

# problem setup

units		            real
boundary            p p p 
atom_style      	  full

read_data           water.data

pair_style          lj/cut/coul/long 10 10
kspace_style        pppm 1.0e-4                   

pair_coeff          1 1 0.1553 3.166
pair_coeff          * 2 0.0000 0.0000

bond_style          harmonic
angle_style         harmonic
dihedral_style      none
improper_style      none

bond_coeff          1 1000.00 1.000
angle_coeff         1 100.0 109.47

special_bonds       lj/coul 0 0 0

neighbor            2.0 bin 
neigh_modify        every 1 delay 10 check yes

region		          box1 block INF INF INF INF 0 5 units box
region		          box2 block INF INF INF INF 12 17 units box

compute             t1 all temp/region box1 
compute             t2 all temp/region box2 

compute_modify      t1 extra 0
compute_modify      t2 extra 0

variable            t1 equal c_t1*1.5
variable            t2 equal c_t2*1.5
compute             ke all ke


# equilibration and thermalization

fix                 1 all shake 0.0001 20 0 b 1 a 1
fix                 2 all nvt temp 300 300 100.0
velocity            all create 300 102486 mom yes rot yes dist gaussian

timestep            1
thermo              1000
thermo_style        custom step temp c_t1 v_t1 c_t2 v_t2 ke c_ke ebond eangle
run                 100000

unfix               2

fix                 2 all nve
fix                 hot all langevin 310 310 100 59804 tally yes
fix                 cold all langevin 290 290 100 287859 tally yes
fix_modify          hot temp t1
fix_modify          cold temp t2
thermo_style        custom step temp c_t1 v_t1 c_t2 v_t2 ebond eangle f_hot f_cold
run                 200000