units real boundary p p p atom_style full pair_style lj/cut/coul/long 10 12 pair_modify mix arithmetic bond_style harmonic angle_style harmonic dihedral_style harmonic kspace_style pppm 1.0e-5 read_data "pmmadata.txt" #potential field include "para.txt" neighbor 2.0 bin neigh_modify every 1 delay 0 check yes #minimization dump 1 all dcd 50 dump_min.dcd dump_modify 1 unwrap yes fix 1 all box/relax aniso 1.0 nreset 1000 thermo_style custom step time temp press density pe ke pxx pyy pzz vol density thermo 10 #thermo_style custom step pe timestep 2.0 minimize 0.0 0.0 10000 10000 undump 1 unfix 1 ############# velocity all create 300 123456 dist gaussian reset_timestep 0 timestep 0.25 thermo 100 thermo_style custom step time temp press density pe ke pxx pyy pzz vol density dump 1 all dcd 50 dump_run.dcd dump_modify 1 unwrap yes fix 1 all nve fix 2 all langevin 300 300 60 904297 fix 3 all press/berendsen aniso 1 1 30000 run 1000 post no unfix 2 unfix 3 unfix 1 variable press equal press variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz fix avg all ave/time 1 100 100 v_press v_pxx v_pyy v_pzz ave window 100 thermo_style custom step time temp press pe ke f_avg[*] vol density thermo 100 thermo_modify colname f_avg[1] "" colname f_avg[2] "" colname f_avg[3] "" colname f_avg[4] "" fix 1 all npt temp 300 300 100 aniso 1 1 1000 run 100000 upto