echo screen

# ----------------- Init Section -----------------

include "D:\ch2-ch3-05-10cnt\try\system.in.init"


# ----------------- Atom Definition Section -----------------

#read_restart "D:\ch2-ch3-05-10cnt\try\6.restart"
read_data "D:\ch2-ch3-05-10cnt\try\6.data"

# ----------------- Settings Section -----------------

include "D:\ch2-ch3-05-10cnt\try\system.in.settings"

change_box all boundary p p s
# ----------------- Charges Section -----------------

include "D:\ch2-ch3-05-10cnt\try\system.in.charges"

# ----------------- groups -----------------

group cnt type 4
group pp type 1 2 3 
region  lower block INF -2 INF INF INF INF units box
region  upper block 19.0 INF INF INF INF INF units box

group   upper region upper
group   lower region lower


fix 8 upper setforce 0 0 0
velocity upper set   0 0 0 #units box
fix 9 lower setforce 0 0 0
velocity lower set   0 0 0 #units box


fix 1 cnt rigid single
#minimize 1.0e-5 1.0e-7 1000 10000


#thermo_modify lost ignore flush yes
#velocity cnt set  0 0 0.0 #units box
fix 11 cnt addforce 0.0 0.0 0.05
timestep 0.05
thermo 100
thermo_style custom step temp pe density etotal press lx ly lz
#fix fxnve all nve
fix   fxnvt all nvt temp 10.0 10.0 5.0 tchain 1

dump dumpeq1 all custom 1000 D:\ch2-ch3-05-10cnt\try\7.lammpstrj id mol type x y z ix iy iz
log D:\ch2-ch3-05-10cnt\try\7.txt
run   150000
unfix fxnvt

undump dumpeq1
unfix 11
#unfix fxnve

write_restart D:\ch2-ch3-05-10cnt\try\7.restart
write_data D:\ch2-ch3-05-10cnt\try\7.data