suffix intel

# Starting with 441b data.restarter. lj/smooth coul/long kspace pppm
#

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

include "polysystemNEW45_kspace.in.init"

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

read_data "data.restarterAAPoly44_1b"

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

include "polysystemNEW45.in.settings"

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

include "polysystemNEW.in.charges"

#--------------------minimize-------------------

######### minimize 1.0e-5 1.0e-7 1000 10000

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

 timestep 1

######### compute 1 all rdf 100

 fix fxbal all balance 10000 1.1 shift xyz 10 1.1
 fix fxnpt all npt temp 560.0 560.0 $(100.0*dt)    iso 1 1 $(1000.0*dt)
 
 thermo 1000
 
 thermo_style custom step time temp press enthalpy vol density etotal
 
 dump dadump1 all xyz 1000 AAPoly45dump.*.xyz
 dump dadump2 all dcd 1000 AAPoly45dump.dcd

 run 10000

 write_data data.restarterAAPoly45_1

 run 500000

 write_data data.restarterAAPoly45_1b

 run 500000

 write_data data.restarterAAPoly45_2