# 3d metal shear simulation units metal boundary p p p read_data FCC_163_20.in #atom_style atomic #lattice fcc 3.5242 #lattice fcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1 & # origin 0.9 0.9 0.9 #region box block 0 1 0 1 0 1 #create_box 1 box #lattice fcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1 & # origin 0 0.5 0 #create_atoms 1 pair_style eam pair_coeff * * niu3.eam #neighbor 0.3 bin #neigh_modify delay 5 #region lower block INF INF INF 0.9 INF INF #region upper block INF INF 6.1 INF INF INF #group lower region lower #group upper region upper #group boundary union lower upper #group mobile subtract all boundary #set upper atom 2 group corner id 1737 1738 1744 1752 1753 1761 1762 1778 1779 1780 1781 1789 1790 1811 1812 1819 1820 1821 1822 1829 1830 # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # temp controllers compute new3d all temp #compute new2d mobile temp/partial 0 1 1 #compute new4d mobile stress/atom # equilibrate velocity all create 0.0 10291 temp new3d fix 1 all nvt 300.0 300.0 0.1 fix 2 corner setforce 0.0 0.0 0.0 #fix 2 boundary setforce 0.0 0.0 0.0 #fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 #fix_modify 3 temp new3d thermo 10 #thermo_modify temp new3d dump 1 all xyz 1000 pos.xyz timestep 0.01 minimize 1.0e-10 10000 10000 min_style cg #run 10000 # shear #velocity upper set 1.0 0 0 #velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes #unfix 3 #fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 #fix_modify 3 temp new2d #dump 1 all custom 10 dump.stress sxx syy szz sxy sxz syz #dump 1 all xtc 10 pos.xtc 1000 #thermo 1 #thermo_modify temp new2d #reset_timestep 0 #run 3000