# 3d metal tension simulation units metal boundary s s s atom_style atomic lattice fcc 4.08 read_data data.80x6x6 #region box block 0 80 0 6 0 6 #create_box 2 box #create_atoms 1 box pair_style eam/alloy pair_coeff * * Au.eam.0.15.alloy Au Aus neighbor 2 bin neigh_modify delay 1 region yl block INF INF INF 0.25 INF INF region yr block INF INF 5.75 INF INF INF region zl block INF INF INF INF INF 0.25 region zr block INF INF INF INF 5.75 INF region xl block 10 12 INF INF INF INF units box region xr block 314 INF INF INF INF INF units box group zl region zl group zr region zr group yl region yl group yr region yr group xl region xl group xr region xr group boundary union yl yr zl zr group mobile subtract all boundary compute 1 xl reduce sum x compute 2 xr reduce sum x variable xleft equal (c_1)/count(xl) variable xrite equal (c_2)/count(xr) variable lnth equal (v_xrite-v_xleft) region yrm block 20 306 12 14 2.5 22 units box region yrr block 20 306 23 INF 2.5 22 units box group yrm region yrm group yrr region yrr compute spayrr yrr stress/atom compute syrr yrr reduce sum c_spayrr[1] compute egyr yrr pe/atom compute egyyrr yrr reduce sum c_egyr compute spaym yrm stress/atom compute syrm yrm reduce sum c_spaym[1] compute egyrm yrm pe/atom compute egyyrm yrm reduce sum c_egyrm variable yn equal count(yrm) variable suregy equal (c_egyyrr-c_egyyrm)/(v_yn*8.3232) variable sstress equal c_syrr*(2.04*1e-5)/(v_yn*16.9793) set group boundary type 2 # minimize dump 1 all xyz 100 mini.0.1.80x6x6 dump 2 xl xyz 100 dump.xl0 dump 3 xr xyz 100 dump.xr0 dump 4 boundary xyz 100 dump.boundary0 dump 5 yrm xyz 100 dump.yrm dump 6 yrr xyz 100 dump.yrr thermo 100 thermo_style custom step v_lnth v_suregy v_sstress pxx pe v_xleft v_xrite vol temp minimize 1.0e-14 1.0e-16 1000000 1000000000