LAMMPS (8 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task # Initialize the problem units metal dimension 3 boundary p p p atom_style atomic variable latparam equal 3.61495999992 # Declare the dimensions of the model in lattice cells variable nlat_x equal 1 variable nlat_y equal 1 variable nlat_z equal 58 # Define the box/various dimensions variable xdim equal (${latparam}*sqrt(6)/2)*${nlat_x} variable xdim equal (3.61495999992*sqrt(6)/2)*${nlat_x} variable xdim equal (3.61495999992*sqrt(6)/2)*1 variable ydim equal (${latparam}*sqrt(2)/2)*${nlat_y} variable ydim equal (3.61495999992*sqrt(2)/2)*${nlat_y} variable ydim equal (3.61495999992*sqrt(2)/2)*1 variable zdim equal (${latparam}/sqrt(3))*${nlat_z} variable zdim equal (3.61495999992/sqrt(3))*${nlat_z} variable zdim equal (3.61495999992/sqrt(3))*58 variable layer_z equal (${latparam}/sqrt(3)) variable layer_z equal (3.61495999992/sqrt(3)) # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.42740372018776*${ydim} variable Area equal 2*4.42740372018776*2.55616272966155 # Geometry definition lattice fcc ${latparam} lattice fcc 3.61495999992 Lattice spacing in x,y,z = 3.61496 3.61496 3.61496 # Define regions for stacking fault test # NOTE: -0.001 in the x- and y- directions only to overcome numerical precision issues # Define a region for each of the top N_layers/2 variable ntwin_layers equal ${nlat_z}/2 variable ntwin_layers equal 58/2 variable i loop ${ntwin_layers} variable i loop 29 label start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 1+${ntwin_layers} variable j equal 1+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (30-1.0)*${layer_z}-0.001 variable zmin equal (30-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 1 block -0.001 4.42740372018776 -0.001 2.55616272966155 60.5248457428427 ${zmax} units box region 1 block -0.001 4.42740372018776 -0.001 2.55616272966155 60.5248457428427 62.6119438719062 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 2+${ntwin_layers} variable j equal 2+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (31-1.0)*${layer_z}-0.001 variable zmin equal (31-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 2 block -0.001 4.42740372018776 -0.001 2.55616272966155 62.6119438719062 ${zmax} units box region 2 block -0.001 4.42740372018776 -0.001 2.55616272966155 62.6119438719062 64.6990420009697 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 3+${ntwin_layers} variable j equal 3+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (32-1.0)*${layer_z}-0.001 variable zmin equal (32-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 3 block -0.001 4.42740372018776 -0.001 2.55616272966155 64.6990420009697 ${zmax} units box region 3 block -0.001 4.42740372018776 -0.001 2.55616272966155 64.6990420009697 66.7861401300333 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 4+${ntwin_layers} variable j equal 4+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (33-1.0)*${layer_z}-0.001 variable zmin equal (33-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 4 block -0.001 4.42740372018776 -0.001 2.55616272966155 66.7861401300333 ${zmax} units box region 4 block -0.001 4.42740372018776 -0.001 2.55616272966155 66.7861401300333 68.8732382590968 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 5+${ntwin_layers} variable j equal 5+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (34-1.0)*${layer_z}-0.001 variable zmin equal (34-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 5 block -0.001 4.42740372018776 -0.001 2.55616272966155 68.8732382590968 ${zmax} units box region 5 block -0.001 4.42740372018776 -0.001 2.55616272966155 68.8732382590968 70.9603363881604 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 6+${ntwin_layers} variable j equal 6+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (35-1.0)*${layer_z}-0.001 variable zmin equal (35-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 6 block -0.001 4.42740372018776 -0.001 2.55616272966155 70.9603363881604 ${zmax} units box region 6 block -0.001 4.42740372018776 -0.001 2.55616272966155 70.9603363881604 73.0474345172239 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 7+${ntwin_layers} variable j equal 7+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (36-1.0)*${layer_z}-0.001 variable zmin equal (36-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 7 block -0.001 4.42740372018776 -0.001 2.55616272966155 73.0474345172239 ${zmax} units box region 7 block -0.001 4.42740372018776 -0.001 2.55616272966155 73.0474345172239 75.1345326462874 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 8+${ntwin_layers} variable j equal 8+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (37-1.0)*${layer_z}-0.001 variable zmin equal (37-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 8 block -0.001 4.42740372018776 -0.001 2.55616272966155 75.1345326462874 ${zmax} units box region 8 block -0.001 4.42740372018776 -0.001 2.55616272966155 75.1345326462874 77.221630775351 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 9+${ntwin_layers} variable j equal 9+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (38-1.0)*${layer_z}-0.001 variable zmin equal (38-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 9 block -0.001 4.42740372018776 -0.001 2.55616272966155 77.221630775351 ${zmax} units box region 9 block -0.001 4.42740372018776 -0.001 2.55616272966155 77.221630775351 79.3087289044145 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 10+${ntwin_layers} variable j equal 10+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (39-1.0)*${layer_z}-0.001 variable zmin equal (39-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 10 block -0.001 4.42740372018776 -0.001 2.55616272966155 79.3087289044145 ${zmax} units box region 10 block -0.001 4.42740372018776 -0.001 2.55616272966155 79.3087289044145 81.3958270334781 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 11+${ntwin_layers} variable j equal 11+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (40-1.0)*${layer_z}-0.001 variable zmin equal (40-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 11 block -0.001 4.42740372018776 -0.001 2.55616272966155 81.3958270334781 ${zmax} units box region 11 block -0.001 4.42740372018776 -0.001 2.55616272966155 81.3958270334781 83.4829251625416 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 12+${ntwin_layers} variable j equal 12+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (41-1.0)*${layer_z}-0.001 variable zmin equal (41-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 12 block -0.001 4.42740372018776 -0.001 2.55616272966155 83.4829251625416 ${zmax} units box region 12 block -0.001 4.42740372018776 -0.001 2.55616272966155 83.4829251625416 85.5700232916051 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 13+${ntwin_layers} variable j equal 13+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (42-1.0)*${layer_z}-0.001 variable zmin equal (42-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 13 block -0.001 4.42740372018776 -0.001 2.55616272966155 85.5700232916051 ${zmax} units box region 13 block -0.001 4.42740372018776 -0.001 2.55616272966155 85.5700232916051 87.6571214206687 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 14+${ntwin_layers} variable j equal 14+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (43-1.0)*${layer_z}-0.001 variable zmin equal (43-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 14 block -0.001 4.42740372018776 -0.001 2.55616272966155 87.6571214206687 ${zmax} units box region 14 block -0.001 4.42740372018776 -0.001 2.55616272966155 87.6571214206687 89.7442195497322 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 15+${ntwin_layers} variable j equal 15+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (44-1.0)*${layer_z}-0.001 variable zmin equal (44-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 15 block -0.001 4.42740372018776 -0.001 2.55616272966155 89.7442195497322 ${zmax} units box region 15 block -0.001 4.42740372018776 -0.001 2.55616272966155 89.7442195497322 91.8313176787958 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 16+${ntwin_layers} variable j equal 16+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (45-1.0)*${layer_z}-0.001 variable zmin equal (45-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 16 block -0.001 4.42740372018776 -0.001 2.55616272966155 91.8313176787958 ${zmax} units box region 16 block -0.001 4.42740372018776 -0.001 2.55616272966155 91.8313176787958 93.9184158078593 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 17+${ntwin_layers} variable j equal 17+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (46-1.0)*${layer_z}-0.001 variable zmin equal (46-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 17 block -0.001 4.42740372018776 -0.001 2.55616272966155 93.9184158078593 ${zmax} units box region 17 block -0.001 4.42740372018776 -0.001 2.55616272966155 93.9184158078593 96.0055139369228 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 18+${ntwin_layers} variable j equal 18+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (47-1.0)*${layer_z}-0.001 variable zmin equal (47-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 18 block -0.001 4.42740372018776 -0.001 2.55616272966155 96.0055139369228 ${zmax} units box region 18 block -0.001 4.42740372018776 -0.001 2.55616272966155 96.0055139369228 98.0926120659864 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 19+${ntwin_layers} variable j equal 19+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (48-1.0)*${layer_z}-0.001 variable zmin equal (48-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 19 block -0.001 4.42740372018776 -0.001 2.55616272966155 98.0926120659864 ${zmax} units box region 19 block -0.001 4.42740372018776 -0.001 2.55616272966155 98.0926120659864 100.17971019505 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 20+${ntwin_layers} variable j equal 20+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (49-1.0)*${layer_z}-0.001 variable zmin equal (49-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 20 block -0.001 4.42740372018776 -0.001 2.55616272966155 100.17971019505 ${zmax} units box region 20 block -0.001 4.42740372018776 -0.001 2.55616272966155 100.17971019505 102.266808324113 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 21+${ntwin_layers} variable j equal 21+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (50-1.0)*${layer_z}-0.001 variable zmin equal (50-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 21 block -0.001 4.42740372018776 -0.001 2.55616272966155 102.266808324113 ${zmax} units box region 21 block -0.001 4.42740372018776 -0.001 2.55616272966155 102.266808324113 104.353906453177 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 22+${ntwin_layers} variable j equal 22+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (51-1.0)*${layer_z}-0.001 variable zmin equal (51-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 22 block -0.001 4.42740372018776 -0.001 2.55616272966155 104.353906453177 ${zmax} units box region 22 block -0.001 4.42740372018776 -0.001 2.55616272966155 104.353906453177 106.441004582241 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 23+${ntwin_layers} variable j equal 23+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (52-1.0)*${layer_z}-0.001 variable zmin equal (52-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 23 block -0.001 4.42740372018776 -0.001 2.55616272966155 106.441004582241 ${zmax} units box region 23 block -0.001 4.42740372018776 -0.001 2.55616272966155 106.441004582241 108.528102711304 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 24+${ntwin_layers} variable j equal 24+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (53-1.0)*${layer_z}-0.001 variable zmin equal (53-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 24 block -0.001 4.42740372018776 -0.001 2.55616272966155 108.528102711304 ${zmax} units box region 24 block -0.001 4.42740372018776 -0.001 2.55616272966155 108.528102711304 110.615200840368 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 25+${ntwin_layers} variable j equal 25+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (54-1.0)*${layer_z}-0.001 variable zmin equal (54-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 25 block -0.001 4.42740372018776 -0.001 2.55616272966155 110.615200840368 ${zmax} units box region 25 block -0.001 4.42740372018776 -0.001 2.55616272966155 110.615200840368 112.702298969431 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 26+${ntwin_layers} variable j equal 26+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (55-1.0)*${layer_z}-0.001 variable zmin equal (55-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 26 block -0.001 4.42740372018776 -0.001 2.55616272966155 112.702298969431 ${zmax} units box region 26 block -0.001 4.42740372018776 -0.001 2.55616272966155 112.702298969431 114.789397098495 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 27+${ntwin_layers} variable j equal 27+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (56-1.0)*${layer_z}-0.001 variable zmin equal (56-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 27 block -0.001 4.42740372018776 -0.001 2.55616272966155 114.789397098495 ${zmax} units box region 27 block -0.001 4.42740372018776 -0.001 2.55616272966155 114.789397098495 116.876495227558 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 28+${ntwin_layers} variable j equal 28+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (57-1.0)*${layer_z}-0.001 variable zmin equal (57-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 28 block -0.001 4.42740372018776 -0.001 2.55616272966155 116.876495227558 ${zmax} units box region 28 block -0.001 4.42740372018776 -0.001 2.55616272966155 116.876495227558 118.963593356622 units box next i jump SELF start_of_loop_region variable j equal ${i}+${ntwin_layers} variable j equal 29+${ntwin_layers} variable j equal 29+29 variable zmin equal (${j}-1.0)*${layer_z}-0.001 variable zmin equal (58-1.0)*${layer_z}-0.001 variable zmin equal (58-1.0)*2.08709812906354-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.08709812906354-0.001 region ${i} block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region 29 block -0.001 4.42740372018776 -0.001 2.55616272966155 118.963593356622 ${zmax} units box region 29 block -0.001 4.42740372018776 -0.001 2.55616272966155 118.963593356622 121.050691485685 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.08709812906354-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.08709812906354+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region stack_region block -0.001 4.42740372018776 -0.001 2.55616272966155 29.2183738068896 ${zmax} units box region stack_region block -0.001 4.42740372018776 -0.001 2.55616272966155 29.2183738068896 91.8333176787958 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.08709812906354-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.08709812906354+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.42740372018776 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.42740372018776 -0.001 2.55616272966155 ${zmin} ${zmax} units box region twin_region block -0.001 4.42740372018776 -0.001 2.55616272966155 31.3054719359531 ${zmax} units box region twin_region block -0.001 4.42740372018776 -0.001 2.55616272966155 31.3054719359531 89.7462195497322 units box # Create simulation box and atoms region whole block 0-0.001 ${xdim}+0.01 0-0.01 ${ydim}+0.01 0-0.01 ${zdim}+0.01 units box region whole block 0-0.001 4.42740372018776+0.01 0-0.01 ${ydim}+0.01 0-0.01 ${zdim}+0.01 units box region whole block 0-0.001 4.42740372018776+0.01 0-0.01 2.55616272966155+0.01 0-0.01 ${zdim}+0.01 units box region whole block 0-0.001 4.42740372018776+0.01 0-0.01 2.55616272966155+0.01 0-0.01 121.051691485685+0.01 units box create_box 1 whole Created orthogonal box = (0 0 0) to (4.4274 2.55616 121.052) 1 by 1 by 1 MPI processor grid lattice fcc ${latparam} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 lattice fcc 3.61495999992 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 Lattice spacing in x,y,z = 5.9032 5.11233 6.26129 create_atoms 1 region whole Created 116 atoms Time spent = 0.000648022 secs # Define the interatomic potentials pair_style polymorphic pair_coeff * * ./SM_453737875254_000-files/CuTa_eam.poly Cu Reading potential file ./SM_453737875254_000-files/CuTa_eam.poly with DATE: 2015-12-09 ERROR: Incorrect number of elements in potential file (src/MANYBODY/pair_polymorphic.cpp:589) Last command: pair_coeff * * ./SM_453737875254_000-files/CuTa_eam.poly Cu