#Initialization------------------------------------------------------- units metal dimension 3 #newton off boundary s s s atom_style atomic #atom_modify #Atom definition------------------------------------------------------ lattice fcc 3.615 region 2044 block 0 140 0 5 0 5 create_box 1 2044 create_atoms 1 box pair_style eam/alloy pair_coeff * * /share/apps/potentials/Cu_mishin1.eam.alloy Cu #define groups-------------------------------------------------------- region root block 0 0 INF INF INF INF group fixedroot region root region root0 block 0 2 INF INF INF INF group fixedroot0 region root0 region tail block 140 140 INF INF INF INF group fixedtail region tail region tail0 block 138 140 INF INF INF INF group fixedtail0 region tail0 region mid block 4 136 INF INF INF INF group midpart region mid group boundary union fixedroot0 fixedtail0 group Cu region 2044 group wire subtract Cu boundary group wirere subtract Cu fixedroot fixedtail #Settings------------------------------------------------------------- neighbor 2.0 bin neigh_modify every 1 delay 0 check yes ### timestep 0.005 velocity Cu create 0.1 20000 dist gaussian ### velocity fixedroot set 0.0 0.0 0.0 velocity fixedtail set NULL 0.0 0.0 #run_style verlet fix A Cu nvt temp 0.1 0.1 0.1 fix B fixedroot setforce 0.0 0.0 0.0 fix BB fixedtail setforce NULL 0.0 0.0 #fix BBB wirere momentum 1 angular #fix BBB fixedroot momentum 1 linear 1 0 0 thermo 1000 dump C Cu atom 1000 position_0 compute str wire stress/atom compute D wire reduce sum c_str[1] fix E wire ave/time 1 400 4000 c_D file stress_avr compute strm midpart stress/atom compute DD midpart reduce sum c_strm[1] fix EE midpart ave/time 1 400 4000 c_DD file stress_avr_mid restart 1000 re_last.*.steps run 1000 velocity fixedtail set 0.0 0.0 0.0 unfix BB fix BB fixedtail setforce 0.0 0.0 0.0 run 1000 displace_atoms fixedtail move 0.05 0 0