# INITIALIZATION units real dimension 3 processors * * * boundary p p p atom_style charge # ATOM DEFINITION #read_data strained-sige.dat read_restart restart_silica_cnt # SETTINGS #pair_style reax/c NULL #pair_coeff * * ffield.reax Si O pair_style hybrid lj/cut 6.0 reax/c NULL airebo 3.0 pair_coeff * * reax/c ffield.reax Si O NULL pair_coeff * * airebo CH.airebo NULL NULL C pair_coeff 1 3 lj/cut 1.153017500000000 3.000 6.0 pair_coeff 2 3 lj/cut 1.153017500000000 3.000 6.0 timestep 0.5 compute 1 all temp compute PE all pe/atom compute KE all ke/atom compute eng all pe/atom compute eatoms all reduce sum c_eng compute peratom all stress/atom NULL # VARIABLE DEFINITION variable natoms equal "count(all)" variable teng equal "c_eatoms" variable length equal "lx" variable ecoh equal "v_teng/v_natoms" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" variable vacuum_width equal 230.0 variable deform_temp equal 300.0 variable initLength_x equal 1192.0132 variable initLength_y equal 832.72004 variable initLength_z equal 16.3201 variable timestep equal "dt" fix 9 all qeq/reax 1 0.0 10.0 1e-6 reax/c # ## ## UNIAXIAL STRESS DEFORMATION ## # print "_________________UNIAXIAL STRESS DEFORMATION ______________________________________" reset_timestep 0 variable displace equal "v_initLength_y*dt*v_srate1*step" fix 1 all npt temp ${deform_temp} ${deform_temp} 10 x 0.0 0.0 1000 variable srate1 equal 1.0e-6 print "${initLength_y} ${timestep} ${displace}" fix 2 all deform 1 y variable v_displace v_srate1 units box remap x variable tmpx equal "lx" variable L0x equal ${tmpx} variable tmpy equal "ly" variable L0y equal ${tmpy} variable tmpz equal "lz" variable L0z equal ${tmpz} print "Length before deformation, L0_x:${L0x}, L0_y:${L0y}, L0_z:${L0z}" variable strain_x equal "(lx - v_initLength_x)/v_initLength_x" variable strain_y equal "(ly - v_initLength_y)/v_initLength_y" variable strain_z equal "(lz - v_initLength_z)/v_initLength_z" variable p2 equal "-pxx/10000" variable p3 equal "(-pyy/10000)*(lx/(lx-v_vacuum_width))" variable p4 equal "-pzz/10000" variable str_x format strain_x %.7f variable str_y format strain_y %.7f variable str_z format strain_z %.7f variable sig_xx format p2 %.7f variable sig_yy format p3 %.7f variable sig_zz format p4 %.7f fix 3 all print 100 "${str_x} ${str_y} ${str_z} ${sig_xx} ${sig_yy} ${sig_zz}" append stress_strain.txt screen no title " " dump 1 all custom 2500 deform.* id type x y z c_peratom[1] c_peratom[2] c_peratom[3] c_peratom[4] c_peratom[5] c_peratom[6] c_KE dump_modify 1 format "%10d %5d %20.10E %20.10E %20.10E %20.10E %20.10E %20.10E %20.10E %20.10E %20.10E %12.5E" sort id thermo 100 thermo_style custom step etotal pe ke lx ly lz press v_p2 v_p3 v_p4 temp restart 200 restart.deform.* run 5000000 undump 1 unfix 1 unfix 2 unfix 3 print "________________________________________________________________________" print "______________I AM DONE :) _____________________________________________" print "________________________________________________________________________"