# LAMMPS input file
variable        temp index 298
variable        lbox index 20
# ------------- Initializatiion 
units real
atom_style      full
bond_style      harmonic
angle_style     harmonic
dihedral_style  harmonic
improper_style  cvff
pair_style      lj/cut/coul/long 12.0
kspace_style    pppm 1.0e-4
# ------------- read data
read_data       system.data
# ------------- Minimization
neighbor        2 bin
neigh_modify    every 1 delay 0 check yes
velocity       	all create ${temp} 12345  
timestep        1
thermo          100
thermo_style    custom step temp press pe ke etotal atoms lx ly lz vol density
min_style       sd
min_modify      dmax 0.2
minimize        1.0e-4 1.0e-6 100 10000
min_style       cg
minimize        1.0e-8 1.0e-6 1000 100000
reset_timestep  0
fix             1 all npt temp ${temp} ${temp} 100 iso 1 1 1000 drag 2 
run             10000
write_data      min.data
reset_timestep  0
# ------------- dump
dump            11 all custom 100 dump.lammpstrj id type mol x y z 
dump            22 all dcd 100 wrap.dcd
dump            33 all dcd 100 unwrap.dcd
dump_modify     33 unwrap yes
run             500000
write_data      final.data