LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # The units we assume we'll use. The kim-lammps-preprocessor # may swap this line out if running against a Simulator Model # whose units are not 'metal' units metal # Variables that can be adjusted by kim-lammps-preprocessor # to switch unit sets for Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 dimension 3 # This line may be swapped out by kim-lammps-preprocessor if # running against a Simulator Model whose atom_style is not # 'atomic' atom_style atomic boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.614959999918938*${_u_distance} variable latparam_converted equal 3.614959999918938*1 # 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. Start with x and y dimensions. # Before converting to the active unit set, get their value in Angstroms # for later normalization variable xdim equal (3.614959999918938*sqrt(6)/2)*${nlat_x} variable xdim equal (3.614959999918938*sqrt(6)/2)*1 variable ydim equal (3.614959999918938*sqrt(2)/2)*${nlat_y} variable ydim equal (3.614959999918938*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.42740372018646*${ydim} variable Area equal 2*4.42740372018646*2.5561627296608 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.42740372018646*${_u_distance} variable xdim equal 4.42740372018646*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.5561627296608*${_u_distance} variable ydim equal 2.5561627296608*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.61495999991894/sqrt(3))*${nlat_z} variable zdim equal (3.61495999991894/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.61495999991894/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.61495999991894 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 (no need to worry about units on these quantities) # 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 1 block -0.001 4.42740372018646 -0.001 2.5561627296608 60.524845742825 ${zmax} units box region 1 block -0.001 4.42740372018646 -0.001 2.5561627296608 60.524845742825 62.6119438718879 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 2 block -0.001 4.42740372018646 -0.001 2.5561627296608 62.6119438718879 ${zmax} units box region 2 block -0.001 4.42740372018646 -0.001 2.5561627296608 62.6119438718879 64.6990420009508 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 3 block -0.001 4.42740372018646 -0.001 2.5561627296608 64.6990420009508 ${zmax} units box region 3 block -0.001 4.42740372018646 -0.001 2.5561627296608 64.6990420009508 66.7861401300137 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 4 block -0.001 4.42740372018646 -0.001 2.5561627296608 66.7861401300137 ${zmax} units box region 4 block -0.001 4.42740372018646 -0.001 2.5561627296608 66.7861401300137 68.8732382590767 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 5 block -0.001 4.42740372018646 -0.001 2.5561627296608 68.8732382590767 ${zmax} units box region 5 block -0.001 4.42740372018646 -0.001 2.5561627296608 68.8732382590767 70.9603363881396 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 6 block -0.001 4.42740372018646 -0.001 2.5561627296608 70.9603363881396 ${zmax} units box region 6 block -0.001 4.42740372018646 -0.001 2.5561627296608 70.9603363881396 73.0474345172025 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 7 block -0.001 4.42740372018646 -0.001 2.5561627296608 73.0474345172025 ${zmax} units box region 7 block -0.001 4.42740372018646 -0.001 2.5561627296608 73.0474345172025 75.1345326462655 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 8 block -0.001 4.42740372018646 -0.001 2.5561627296608 75.1345326462655 ${zmax} units box region 8 block -0.001 4.42740372018646 -0.001 2.5561627296608 75.1345326462655 77.2216307753284 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 9 block -0.001 4.42740372018646 -0.001 2.5561627296608 77.2216307753284 ${zmax} units box region 9 block -0.001 4.42740372018646 -0.001 2.5561627296608 77.2216307753284 79.3087289043913 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 10 block -0.001 4.42740372018646 -0.001 2.5561627296608 79.3087289043913 ${zmax} units box region 10 block -0.001 4.42740372018646 -0.001 2.5561627296608 79.3087289043913 81.3958270334543 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 11 block -0.001 4.42740372018646 -0.001 2.5561627296608 81.3958270334543 ${zmax} units box region 11 block -0.001 4.42740372018646 -0.001 2.5561627296608 81.3958270334543 83.4829251625172 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 12 block -0.001 4.42740372018646 -0.001 2.5561627296608 83.4829251625172 ${zmax} units box region 12 block -0.001 4.42740372018646 -0.001 2.5561627296608 83.4829251625172 85.5700232915801 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 13 block -0.001 4.42740372018646 -0.001 2.5561627296608 85.5700232915801 ${zmax} units box region 13 block -0.001 4.42740372018646 -0.001 2.5561627296608 85.5700232915801 87.6571214206431 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 14 block -0.001 4.42740372018646 -0.001 2.5561627296608 87.6571214206431 ${zmax} units box region 14 block -0.001 4.42740372018646 -0.001 2.5561627296608 87.6571214206431 89.744219549706 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 15 block -0.001 4.42740372018646 -0.001 2.5561627296608 89.744219549706 ${zmax} units box region 15 block -0.001 4.42740372018646 -0.001 2.5561627296608 89.744219549706 91.8313176787689 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 16 block -0.001 4.42740372018646 -0.001 2.5561627296608 91.8313176787689 ${zmax} units box region 16 block -0.001 4.42740372018646 -0.001 2.5561627296608 91.8313176787689 93.9184158078318 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 17 block -0.001 4.42740372018646 -0.001 2.5561627296608 93.9184158078318 ${zmax} units box region 17 block -0.001 4.42740372018646 -0.001 2.5561627296608 93.9184158078318 96.0055139368948 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 18 block -0.001 4.42740372018646 -0.001 2.5561627296608 96.0055139368948 ${zmax} units box region 18 block -0.001 4.42740372018646 -0.001 2.5561627296608 96.0055139368948 98.0926120659577 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 19 block -0.001 4.42740372018646 -0.001 2.5561627296608 98.0926120659577 ${zmax} units box region 19 block -0.001 4.42740372018646 -0.001 2.5561627296608 98.0926120659577 100.179710195021 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 20 block -0.001 4.42740372018646 -0.001 2.5561627296608 100.179710195021 ${zmax} units box region 20 block -0.001 4.42740372018646 -0.001 2.5561627296608 100.179710195021 102.266808324084 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 21 block -0.001 4.42740372018646 -0.001 2.5561627296608 102.266808324084 ${zmax} units box region 21 block -0.001 4.42740372018646 -0.001 2.5561627296608 102.266808324084 104.353906453146 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 22 block -0.001 4.42740372018646 -0.001 2.5561627296608 104.353906453146 ${zmax} units box region 22 block -0.001 4.42740372018646 -0.001 2.5561627296608 104.353906453146 106.441004582209 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 23 block -0.001 4.42740372018646 -0.001 2.5561627296608 106.441004582209 ${zmax} units box region 23 block -0.001 4.42740372018646 -0.001 2.5561627296608 106.441004582209 108.528102711272 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 24 block -0.001 4.42740372018646 -0.001 2.5561627296608 108.528102711272 ${zmax} units box region 24 block -0.001 4.42740372018646 -0.001 2.5561627296608 108.528102711272 110.615200840335 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 25 block -0.001 4.42740372018646 -0.001 2.5561627296608 110.615200840335 ${zmax} units box region 25 block -0.001 4.42740372018646 -0.001 2.5561627296608 110.615200840335 112.702298969398 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 26 block -0.001 4.42740372018646 -0.001 2.5561627296608 112.702298969398 ${zmax} units box region 26 block -0.001 4.42740372018646 -0.001 2.5561627296608 112.702298969398 114.789397098461 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 27 block -0.001 4.42740372018646 -0.001 2.5561627296608 114.789397098461 ${zmax} units box region 27 block -0.001 4.42740372018646 -0.001 2.5561627296608 114.789397098461 116.876495227524 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 28 block -0.001 4.42740372018646 -0.001 2.5561627296608 116.876495227524 ${zmax} units box region 28 block -0.001 4.42740372018646 -0.001 2.5561627296608 116.876495227524 118.963593356587 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)*2.08709812906293-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.08709812906293-0.001 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 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region 29 block -0.001 4.42740372018646 -0.001 2.5561627296608 118.963593356587 ${zmax} units box region 29 block -0.001 4.42740372018646 -0.001 2.5561627296608 118.963593356587 121.05069148565 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.08709812906293-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.08709812906293+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region stack_region block -0.001 4.42740372018646 -0.001 2.5561627296608 29.218373806881 ${zmax} units box region stack_region block -0.001 4.42740372018646 -0.001 2.5561627296608 29.218373806881 91.8333176787689 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.08709812906293-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.08709812906293+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.42740372018646 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.42740372018646 -0.001 2.5561627296608 ${zmin} ${zmax} units box region twin_region block -0.001 4.42740372018646 -0.001 2.5561627296608 31.3054719359439 ${zmax} units box region twin_region block -0.001 4.42740372018646 -0.001 2.5561627296608 31.3054719359439 89.746219549706 units box # Create simulation box and atoms region whole block 0-0.001 ${xdim}+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.42740372018646+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.42740372018646+0.001 0-0.001 2.5561627296608+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.42740372018646+0.001 0-0.001 2.5561627296608+0.001 0-0.001 121.05169148565+0.001 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_converted} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 lattice fcc 3.61495999991894 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 create_atoms CPU = 0.000980139 secs # Define the interatomic potentials pair_style polymorphic pair_coeff * * ./SM_453737875254_000-files/b'CuTa_eam.poly' Cu Reading potential file ./SM_453737875254_000-files/b'CuTa_eam.poly' with DATE: 2015-12-09 ERROR: Incorrect number of elements in potential file (src/MANYBODY/pair_polymorphic.cpp:588) Last command: pair_coeff * * ./SM_453737875254_000-files/b'CuTa_eam.poly' Cu