# 323 --> 282 build (2-3-24) / alternating
# temper/npt 680.0 700.0 720.0 740.0 760.0 780.0 800.0 820.0 K, 10M @ dt = 0.1 fs
# pppm 10^-5 and shake
#
# dump custom / each replica dumping continuous trajectory
#

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

include "polybuild_02032024.in.init"


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

read_data "polybuild_02032024.data"

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

include "polybuild_02032024.in.settings"


# ----------------- Charges Section -----------------

include "polybuild_02032024.in.charges"


# ----------------- Run Section -----------------

 minimize 1.0e-5 1.0e-7 1000 10000

 timestep 0.1

 variable t world 680.0 700.0 720.0 740.0 760.0 780.0 800.0 820.0
 variable rep world 0 1 2 3 4 5 6 7
 
 fix fxbal all balance 10000 1.1 shift xyz 4 1.1
 fix rigidh all shake 1.0e-4 20 0 m 1.0
 fix fxnpt1 all npt temp $t $t $(100.0*dt) aniso 1 1 $(1000.0*dt)
 
 thermo 10000
 
 thermo_style custom step time temp press enthalpy vol density etotal epair ebond eangle edihed
 
 dump dadump1 all custom 1000 AAPoly323dump.*.${rep} id x y z ix iy iz

 run 10000

 undump dadump1
 dump dadump2 all custom 10000 AAPoly323dump.*.${rep} id x y z ix iy iz

 write_data data.restarterAAPoly323_1.${rep}

 temper/npt 5000000 10000 $t fxnpt1 0 58728 1

 write_data data.restarterAAPoly323_2.${rep}

 temper/npt 5000000 10000 $t fxnpt1 0 58728 1

 write_data data.restarterAAPoly323_3.${rep}