# AAPoly_134 --> Using 92 build (same as 117, etc.). Using Polymatic equilibration scheme from AAPoly_35. Not the same init settings as AAPoly_35.
# Using Polymatic equilibration scheme with Tmax = 2,000 K, Tfinal = 760 K, Pmax = 50,000 atm, Pfinal = 1 atm
# Note that the minimization has been kept, and the equilibration scheme begins afterwards
#
# Note that the temperature and pressure stopping and starting from each run is done so that the start of one is the final of the previous
# NOTE THAT THIS IS AAPOLY_134!!! Trying OPLSAA sigma divided by 2 in LJ PAIR COEFFS!!!
#
# NOTE THAT THIS IS AAPOLY_134b!!! r0/2^1/6 !!! Timestep = 0.1
#
# NOTE THAT THIS IS 134c!!! dt = 1 fs
#

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

include "polysystem_03252023.in.init"


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

read_data "polysystem_03252023.data"

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

include "polysystem_03252023.in.settings"


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

include "polysystem_03252023.in.charges"


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

 minimize 1.0e-5 1.0e-7 1000 10000

 timestep 1.0

 thermo 1000
 
 thermo_style custom step time temp press enthalpy vol density etotal epair ebond eangle edihed
 
 dump dadump1 all xyz 1000 AAPoly134cdump.*.xyz  ##Change to 1,000 from 10,000

#----ramping up "slowly" to 2000 K----

 fix nvtRamp all nvt temp 560 2000 $(100.0*dt)
 run 100000
 
#----1-----

 unfix nvtRamp
 fix nvt1 all nvt temp 2000 2000 $(1000.0*dt) #For simplicity, the fix name "nvt1" has a number that corresponds to the sequential step in the equilibration, not the number of nvt runs. Same for npt.
 run 50000

#----2----

 unfix nvt1
 fix nvt2 all nvt temp 2000 760 $(100.0*dt)
 run 50000

#----3----

 unfix nvt2
 fix npt3 all npt temp 760 760 $(100.0*dt) iso 1000 1000 $(1000.0*dt)
 run 50000

#----4----

 unfix npt3
 fix nvt4 all nvt temp 760 2000 $(100.0*dt)
 run 50000

 #----5----

 unfix nvt4
 fix nvt5 all nvt temp 2000 760 $(100.0*dt)
 run 100000
 write_data data.restarterAAPoly134c_1

#----6----

 unfix nvt5
 fix npt6 all npt temp 760 760 $(100.0*dt) iso 30000 30000 $(1000.0*dt)
 run 50000

#----7----

 unfix npt6
 fix nvt7 all nvt temp 760 2000 $(100.0*dt)
 run 50000

#----8----

 unfix nvt7
 fix nvt8 all nvt temp 2000 760 $(100.0*dt)
 run 100000

#----9----

 unfix nvt8
 fix npt9 all npt temp 760 760 $(100.0*dt) iso 50000 50000 $(1000.0*dt)
 run 50000
 
#----10----

 unfix npt9
 fix nvt10 all nvt temp 760 2000 $(100.0*dt)
 run 50000

#----11----

 unfix nvt10
 fix nvt11 all nvt temp 2000 760 $(100.0*dt)
 run 100000
 write_data data.restarterAAPoly134c_2

#----12----

 unfix nvt11
 fix npt12 all npt temp 760 760 $(100.0*dt) iso 25000 25000 $(1000.0*dt) 
 run 5000

#----13----

 unfix npt12
 fix nvt13 all nvt temp 760 2000 $(100.0*dt)
 run 5000

#----14----

 unfix nvt13
 fix nvt14 all nvt temp 2000 760 $(100.0*dt)
 run 10000

#----15----

 unfix nvt14
 fix npt15 all npt temp 760 760 $(100.0*dt) iso 5000 5000 $(1000.0*dt)
 run 5000

#----16----

 unfix npt15
 fix nvt16 all nvt temp 760 2000 $(100.0*dt)
 run 5000

#----17----

 unfix nvt16
 fix nvt17 all nvt temp 2000 760 $(100.0*dt)
 run 10000

#----18----

 unfix nvt17
 fix npt18 all npt temp 760 760 $(100.0*dt) iso 500 500 $(1000.0*dt)
 run 5000

#----19----

 unfix npt18
 fix nvt19 all nvt temp 760 2000 $(100.0*dt)
 run 5000

#----20----

 unfix nvt19
 fix nvt20 all nvt temp 2000 760 $(100.0*dt)
 run 10000 

 #----21----

  unfix nvt20
  fix npt21 all npt temp 760 760 $(100.0*dt) iso 1 1 $(1000.0*dt)
  run 800000

 write_data data.restarterAAPoly134c_3