units            real       # timestep 1 fs
boundary         p p p
atom_style       full


bond_style       harmonic
angle_style      harmonic
dihedral_style   harmonic
improper_style   cvff
pair_style       lj/cut/coul/long 12
kspace_style     pppm 1.0e-4       # ewald   pppm

read_data        Layer.data

thermo           100
thermo_style     custom step temp press ebond eangle lx ly lz density

####### Minimization #######
velocity         all create 300 730429
minimize         1e-8 1e-8 5000 5000

write_data       min.data
print "Minimization Completed !"

####### Annealing #######
reset_timestep 0
dump             1 all custom 500 annealing1.lammpstrj id type x y z
# dump           2 all custom 500 annealing2.lammpstrj id type xu yu zu

fix              1 all npt temp 300 500 100 z 1 1 1000 drag 2   # Tdamp/Pdamp usually equal timestep*100/1000: 100=1fs*100, 1000=1fs*1000
run              5000
unfix            1

fix              1 all npt temp 500 500 100 z 1 1 1000 drag 2   # Tdamp/Pdamp usually equal timestep*100/1000: 100=1fs*100, 1000=1fs*1000
run              5000
unfix            1

fix              1 all npt temp 500 300 100 z 1 1 1000 drag 2   # Tdamp/Pdamp usually equal timestep*100/1000: 100=1fs*100, 1000=1fs*1000
run              5000
unfix            1
undump           1

write_data       annealing.data
print "Annealing Completed !"

####### Production Run #######
reset_timestep 0
dump             1 all custom 500 annealing1.lammpstrj id type x y z
fix              1 all nvt temp 300 300 100 drag 0
run              50000
unfix            1
undump           1

write_data       final.data
print "ALL DONE !"