#3D lubricant fene
units		metal
dimension	3
boundary	s s s

atom_style  atomic
atom_style bond
bond_style fene



read_data data6.txt


pair_style table spline  1000
special_bonds lj 0.00000 1.0 1.0
pair_coeff 3 3 data.table entry4 1.5 # pair_style eb-eb
pair_coeff 2 2 data.table entry4 1.5# pair_style eb-eb
pair_coeff 2 3 data.table entry4 1.5# pair_style eb-eb

pair_coeff 1 1 dataaa.table entry5  1.5# pair_style LJ 12-6
pair_coeff 1 2 dataaa.table entry5 1.5# pair_style LJ 12-6
pair_coeff 1 3 dataaa.table entry5 1.5# pair_style LJ 12-6

pair_coeff 1 4 data.table entry2 1.5# pair_style bb-wall


pair_coeff 3 4 dataa.table entry3 1.0# pair_style eb2-wall

pair_coeff 2 4 dataa.table entry3 1.0# pair_style eb1-wall




pair_coeff 4 4 dataaa.table entry5 1.5# pair_style LJ 12-6

pair_write 1 1 1000 r 0.005 1.5 table1.txt entry5
pair_write 1 2 1000 r 0.005 1.5 table2.txt entry5
pair_write 1 3 1000 r 0.005 1.5 table3.txt entry5
pair_write 1 4 1000 r 0.005 1.5 table7.txt entry2
pair_write 3 3 1000 r 0.005 1.5 table4.txt entry4
pair_write 2 2 1000 r 0.005 1.5 table5.txt entry4
pair_write 2 3 1000 r 0.005 1.5 table6.txt entry4

pair_write 3 4 200 r 0.005 1.0 table8.txt entry3
pair_write 2 4 200 r 0.005 1.0 table9.txt entry3


neighbor 0.2 bin
fix 1 all nve
fix 2 all langevin 0.0 0.0 1 904297
group polchain type 2 
group polchain2 type 3
group ters type 4 
velocity ters zero linear

timestep 0.00012
neigh_modify every 1 delay 0 check yes
#min_style cg
minimize 1e-6 1e-6 1000 1000

group polymer molecule >= 1

compute gyration polymer gyration #/molecule
compute msdd polymer msd/molecule

fix 4 polymer ave/time 10000 1 10000 c_gyration file gyra.txt #mode vector

compute mycom all com
fix 5 all ave/time 10000 1 10000 c_mycom file com.txt mode vector

compute presss polymer stress/atom
compute pressss all stress/atom pair bond

thermo_style custom step temp c_gyration c_msdd[18][4] atoms pxx pyy pzz pxy pe ke dt 

dump 1 all xyz 10000 position.xyz
dump 2 all atom 10000 lammp.xyz
dump 3 all custom 10000 mp.xyz c_presss[1]c_presss[2] c_presss[3]
dump 4 all custom 10000 sa.xyz c_pressss[1]c_pressss[2] c_pressss[3]
dump 5 all custom 10000 ta.xyz vx vy vz fx fy fz


thermo 10000
run 50000000