# 3d tipwear simulation #dimension 3 boundary p p f atom_style molecular units metal neighbor 0.5 bin processors 1 1 1 log SphereDLCnoH.log #get coords from dat file read_data SphereDLCnoH.dat # Airebo potential pair_style airebo 3.0 1 1 pair_coeff * * CH2.airebo C H C C C # define groups group tip type 1 2 group sam type 3 group therm type 4 group rigid type 5 group rigidtip id <= 954 group thrmtip id <> 955 1962 group freetip id <> 1963 9322 velocity therm create 298 1765 units box velocity tip set NULL 0.01 NULL units box # fixes #fix free all nve fix tipmove rigidtip tipload 100 0.1 fix tipth thrmtip beref 298 0.4 fix tipmv thrmtip nve fix tipia freetip nve fix samfr sam nve fix thtm therm beref 298 0.4 #fix temp all langevin 298 298 100.0 1000 fix thfr therm nve #fix sfree sam nve/limit 0.001 fix avgcf all ave/atom 1 2000 2000 x y z cfx cfy cfz fix refl all wall/reflect zhi # computes compute tipT tip temp/com compute samT sam temp compute thermT therm temp #fix conf sam ave/atom 1 1 1 c_grpf[1] c_grpf[2] c_grpf[3] # Run variable tload equal "fcm(tip,z)*1.6022" timestep 0.00025 thermo_style custom step temp c_thermT v_tload pe etotal thermo 1 #thermo_modify temp samT flush yes lost ignore thermo_modify flush yes lost ignore restart 40000 SphereDLCnoH_*.restart dump vels all custom 2000 SphereDLCnoH.dump id type x y z vx vy vz dump force all custom 2000 SphereDLCnoH.force id type fx fy fz cfx cfy cfz dump avg all custom 2000 SphereDLCnoH.avg id type f_avgcf[1] f_avgcf[2] f_avgcf[3] f_avgcf[4] f_avgcf[5] f_avgcf[6] run 400