LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.633761629462242*${_u_distance} variable latparam_converted equal 3.633761629462242*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 (3.633761629462242*sqrt(6)/2)*${nlat_x} variable xdim equal (3.633761629462242*sqrt(6)/2)*1 variable ydim equal (3.633761629462242*sqrt(2)/2)*${nlat_y} variable ydim equal (3.633761629462242*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.45043091954342*${ydim} variable Area equal 2*4.45043091954342*2.56945748940823 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.45043091954342*${_u_distance} variable xdim equal 4.45043091954342*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.56945748940823*${_u_distance} variable ydim equal 2.56945748940823*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.63376162946224/sqrt(3))*${nlat_z} variable zdim equal (3.63376162946224/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.63376162946224/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.63376162946224 Lattice spacing in x,y,z = 3.63376 3.63376 3.63376 # 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 1 block -0.001 4.45043091954342 -0.001 2.56945748940823 60.8396443932878 ${zmax} units box region 1 block -0.001 4.45043091954342 -0.001 2.56945748940823 60.8396443932878 62.9375976482288 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 2 block -0.001 4.45043091954342 -0.001 2.56945748940823 62.9375976482288 ${zmax} units box region 2 block -0.001 4.45043091954342 -0.001 2.56945748940823 62.9375976482288 65.0355509031697 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 3 block -0.001 4.45043091954342 -0.001 2.56945748940823 65.0355509031697 ${zmax} units box region 3 block -0.001 4.45043091954342 -0.001 2.56945748940823 65.0355509031697 67.1335041581107 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 4 block -0.001 4.45043091954342 -0.001 2.56945748940823 67.1335041581107 ${zmax} units box region 4 block -0.001 4.45043091954342 -0.001 2.56945748940823 67.1335041581107 69.2314574130517 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 5 block -0.001 4.45043091954342 -0.001 2.56945748940823 69.2314574130517 ${zmax} units box region 5 block -0.001 4.45043091954342 -0.001 2.56945748940823 69.2314574130517 71.3294106679926 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 6 block -0.001 4.45043091954342 -0.001 2.56945748940823 71.3294106679926 ${zmax} units box region 6 block -0.001 4.45043091954342 -0.001 2.56945748940823 71.3294106679926 73.4273639229336 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 7 block -0.001 4.45043091954342 -0.001 2.56945748940823 73.4273639229336 ${zmax} units box region 7 block -0.001 4.45043091954342 -0.001 2.56945748940823 73.4273639229336 75.5253171778746 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 8 block -0.001 4.45043091954342 -0.001 2.56945748940823 75.5253171778746 ${zmax} units box region 8 block -0.001 4.45043091954342 -0.001 2.56945748940823 75.5253171778746 77.6232704328155 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 9 block -0.001 4.45043091954342 -0.001 2.56945748940823 77.6232704328155 ${zmax} units box region 9 block -0.001 4.45043091954342 -0.001 2.56945748940823 77.6232704328155 79.7212236877565 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 10 block -0.001 4.45043091954342 -0.001 2.56945748940823 79.7212236877565 ${zmax} units box region 10 block -0.001 4.45043091954342 -0.001 2.56945748940823 79.7212236877565 81.8191769426974 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 11 block -0.001 4.45043091954342 -0.001 2.56945748940823 81.8191769426974 ${zmax} units box region 11 block -0.001 4.45043091954342 -0.001 2.56945748940823 81.8191769426974 83.9171301976384 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 12 block -0.001 4.45043091954342 -0.001 2.56945748940823 83.9171301976384 ${zmax} units box region 12 block -0.001 4.45043091954342 -0.001 2.56945748940823 83.9171301976384 86.0150834525793 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 13 block -0.001 4.45043091954342 -0.001 2.56945748940823 86.0150834525793 ${zmax} units box region 13 block -0.001 4.45043091954342 -0.001 2.56945748940823 86.0150834525793 88.1130367075203 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 14 block -0.001 4.45043091954342 -0.001 2.56945748940823 88.1130367075203 ${zmax} units box region 14 block -0.001 4.45043091954342 -0.001 2.56945748940823 88.1130367075203 90.2109899624613 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 15 block -0.001 4.45043091954342 -0.001 2.56945748940823 90.2109899624613 ${zmax} units box region 15 block -0.001 4.45043091954342 -0.001 2.56945748940823 90.2109899624613 92.3089432174022 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 16 block -0.001 4.45043091954342 -0.001 2.56945748940823 92.3089432174022 ${zmax} units box region 16 block -0.001 4.45043091954342 -0.001 2.56945748940823 92.3089432174022 94.4068964723432 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 17 block -0.001 4.45043091954342 -0.001 2.56945748940823 94.4068964723432 ${zmax} units box region 17 block -0.001 4.45043091954342 -0.001 2.56945748940823 94.4068964723432 96.5048497272842 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 18 block -0.001 4.45043091954342 -0.001 2.56945748940823 96.5048497272842 ${zmax} units box region 18 block -0.001 4.45043091954342 -0.001 2.56945748940823 96.5048497272842 98.6028029822251 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 19 block -0.001 4.45043091954342 -0.001 2.56945748940823 98.6028029822251 ${zmax} units box region 19 block -0.001 4.45043091954342 -0.001 2.56945748940823 98.6028029822251 100.700756237166 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 20 block -0.001 4.45043091954342 -0.001 2.56945748940823 100.700756237166 ${zmax} units box region 20 block -0.001 4.45043091954342 -0.001 2.56945748940823 100.700756237166 102.798709492107 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 21 block -0.001 4.45043091954342 -0.001 2.56945748940823 102.798709492107 ${zmax} units box region 21 block -0.001 4.45043091954342 -0.001 2.56945748940823 102.798709492107 104.896662747048 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 22 block -0.001 4.45043091954342 -0.001 2.56945748940823 104.896662747048 ${zmax} units box region 22 block -0.001 4.45043091954342 -0.001 2.56945748940823 104.896662747048 106.994616001989 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 23 block -0.001 4.45043091954342 -0.001 2.56945748940823 106.994616001989 ${zmax} units box region 23 block -0.001 4.45043091954342 -0.001 2.56945748940823 106.994616001989 109.09256925693 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 24 block -0.001 4.45043091954342 -0.001 2.56945748940823 109.09256925693 ${zmax} units box region 24 block -0.001 4.45043091954342 -0.001 2.56945748940823 109.09256925693 111.190522511871 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 25 block -0.001 4.45043091954342 -0.001 2.56945748940823 111.190522511871 ${zmax} units box region 25 block -0.001 4.45043091954342 -0.001 2.56945748940823 111.190522511871 113.288475766812 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 26 block -0.001 4.45043091954342 -0.001 2.56945748940823 113.288475766812 ${zmax} units box region 26 block -0.001 4.45043091954342 -0.001 2.56945748940823 113.288475766812 115.386429021753 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 27 block -0.001 4.45043091954342 -0.001 2.56945748940823 115.386429021753 ${zmax} units box region 27 block -0.001 4.45043091954342 -0.001 2.56945748940823 115.386429021753 117.484382276694 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 28 block -0.001 4.45043091954342 -0.001 2.56945748940823 117.484382276694 ${zmax} units box region 28 block -0.001 4.45043091954342 -0.001 2.56945748940823 117.484382276694 119.582335531635 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)*2.09795325494096-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.09795325494096-0.001 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 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region 29 block -0.001 4.45043091954342 -0.001 2.56945748940823 119.582335531635 ${zmax} units box region 29 block -0.001 4.45043091954342 -0.001 2.56945748940823 119.582335531635 121.680288786576 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.09795325494096-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.09795325494096+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region stack_region block -0.001 4.45043091954342 -0.001 2.56945748940823 29.3703455691734 ${zmax} units box region stack_region block -0.001 4.45043091954342 -0.001 2.56945748940823 29.3703455691734 92.3109432174022 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.09795325494096-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.09795325494096+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.45043091954342 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.45043091954342 -0.001 2.56945748940823 ${zmin} ${zmax} units box region twin_region block -0.001 4.45043091954342 -0.001 2.56945748940823 31.4682988241144 ${zmax} units box region twin_region block -0.001 4.45043091954342 -0.001 2.56945748940823 31.4682988241144 90.2129899624613 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 4.45043091954342+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.45043091954342+0.001 0-0.001 2.56945748940823+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.45043091954342+0.001 0-0.001 2.56945748940823+0.001 0-0.001 121.681288786576+0.001 units box create_box 1 whole Created orthogonal box = (0 0 0) to (4.45043 2.56946 121.681) 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 3.63376162946224 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 Lattice spacing in x,y,z = 5.93391 5.13891 6.29386 create_atoms 1 region whole Created 116 atoms create_atoms CPU = 0.000702143 secs # Define the interatomic potentials pair_style kim SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 pair_coeff * * Cu mass * 1.0 # Rigid holding settings for each layer as a group variable i loop ${ntwin_layers} variable i loop 29 label start_of_loop_group group ${i} region ${i} group 1 region ${i} group 1 region 1 2 atoms in group 1 next i jump SELF start_of_loop_group group ${i} region ${i} group 2 region ${i} group 2 region 2 2 atoms in group 2 next i jump SELF start_of_loop_group group ${i} region ${i} group 3 region ${i} group 3 region 3 2 atoms in group 3 next i jump SELF start_of_loop_group group ${i} region ${i} group 4 region ${i} group 4 region 4 2 atoms in group 4 next i jump SELF start_of_loop_group group ${i} region ${i} group 5 region ${i} group 5 region 5 2 atoms in group 5 next i jump SELF start_of_loop_group group ${i} region ${i} group 6 region ${i} group 6 region 6 2 atoms in group 6 next i jump SELF start_of_loop_group group ${i} region ${i} group 7 region ${i} group 7 region 7 2 atoms in group 7 next i jump SELF start_of_loop_group group ${i} region ${i} group 8 region ${i} group 8 region 8 2 atoms in group 8 next i jump SELF start_of_loop_group group ${i} region ${i} group 9 region ${i} group 9 region 9 2 atoms in group 9 next i jump SELF start_of_loop_group group ${i} region ${i} group 10 region ${i} group 10 region 10 2 atoms in group 10 next i jump SELF start_of_loop_group group ${i} region ${i} group 11 region ${i} group 11 region 11 2 atoms in group 11 next i jump SELF start_of_loop_group group ${i} region ${i} group 12 region ${i} group 12 region 12 2 atoms in group 12 next i jump SELF start_of_loop_group group ${i} region ${i} group 13 region ${i} group 13 region 13 2 atoms in group 13 next i jump SELF start_of_loop_group group ${i} region ${i} group 14 region ${i} group 14 region 14 2 atoms in group 14 next i jump SELF start_of_loop_group group ${i} region ${i} group 15 region ${i} group 15 region 15 2 atoms in group 15 next i jump SELF start_of_loop_group group ${i} region ${i} group 16 region ${i} group 16 region 16 2 atoms in group 16 next i jump SELF start_of_loop_group group ${i} region ${i} group 17 region ${i} group 17 region 17 2 atoms in group 17 next i jump SELF start_of_loop_group group ${i} region ${i} group 18 region ${i} group 18 region 18 2 atoms in group 18 next i jump SELF start_of_loop_group group ${i} region ${i} group 19 region ${i} group 19 region 19 2 atoms in group 19 next i jump SELF start_of_loop_group group ${i} region ${i} group 20 region ${i} group 20 region 20 2 atoms in group 20 next i jump SELF start_of_loop_group group ${i} region ${i} group 21 region ${i} group 21 region 21 2 atoms in group 21 next i jump SELF start_of_loop_group group ${i} region ${i} group 22 region ${i} group 22 region 22 2 atoms in group 22 next i jump SELF start_of_loop_group group ${i} region ${i} group 23 region ${i} group 23 region 23 2 atoms in group 23 next i jump SELF start_of_loop_group group ${i} region ${i} group 24 region ${i} group 24 region 24 2 atoms in group 24 next i jump SELF start_of_loop_group group ${i} region ${i} group 25 region ${i} group 25 region 25 2 atoms in group 25 next i jump SELF start_of_loop_group group ${i} region ${i} group 26 region ${i} group 26 region 26 2 atoms in group 26 next i jump SELF start_of_loop_group group ${i} region ${i} group 27 region ${i} group 27 region 27 2 atoms in group 27 next i jump SELF start_of_loop_group group ${i} region ${i} group 28 region ${i} group 28 region 28 2 atoms in group 28 next i jump SELF start_of_loop_group group ${i} region ${i} group 29 region ${i} group 29 region 29 2 atoms in group 29 next i jump SELF start_of_loop_group variable i delete # Rigid holding settings for the stacking fault group group stack_group region stack_region 62 atoms in group stack_group # Rigid holding settings for the twinning fault group group twin_group region twin_region 58 atoms in group twin_group # Variables used to rescale the energy and stress so that the quantities # in the thermo output are in the original metal units (eV and bars) # even if we're running with a Simulator Model that uses different units variable pe_metal equal "c_thermo_pe/v__u_energy" variable press_metal equal "c_thermo_press/v__u_pressure" variable pxx_metal equal pxx/${_u_pressure} variable pxx_metal equal pxx/1 variable pyy_metal equal pyy/${_u_pressure} variable pyy_metal equal pyy/1 variable pzz_metal equal pzz/${_u_pressure} variable pzz_metal equal pzz/1 variable temp_metal equal temp/${_u_temperature} variable temp_metal equal temp/1 # Compute initial energy and output thermo 100 thermo_style custom step v_pe_metal press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal temp v_temp_metal #dump config all atom 1000 dump.Stack # Perform initial relaxation reset_timestep 0 fix 1 all box/relax x 0.0 y 0.0 z 0.0 vmax 0.01 min_style cg minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 1 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.407 | 4.407 | 4.407 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 0 -474.40501 1748.2405 1748.2405 -2098.0964 -2098.0964 9440.9144 0 0 100 -474.92071 -113.82562 -113.82562 -44.207721 -203.88343 -93.38572 0 0 200 -474.92407 142.62837 142.62837 212.05711 64.920527 150.90747 0 0 300 -475.40709 -578.52746 -578.52746 2084.263 -1270.3878 -2549.4576 0 0 400 -475.6188 -591.03314 -591.03314 -16.95448 -398.78475 -1357.3602 0 0 500 -475.64844 -75.21757 -75.21757 -363.02514 17.906404 119.46603 0 0 600 -475.66426 -142.15253 -142.15253 -9.9416971 -207.76104 -208.75486 0 0 700 -475.67167 -75.789013 -75.789013 -172.49959 81.284064 -136.15152 0 0 800 -475.67944 -25.324504 -25.324504 -141.24593 15.460313 49.812106 0 0 900 -475.68031 73.165451 73.165451 66.017139 96.398764 57.08045 0 0 1000 -475.68217 46.355417 46.355417 12.091941 56.663185 70.311126 0 0 1100 -475.68239 6.2616732 6.2616732 12.080275 9.1157169 -2.4109722 0 0 1200 -475.68273 -2.5985493 -2.5985493 6.9881057 15.207074 -29.990828 0 0 1300 -475.68277 -1.1215159 -1.1215159 -1.7868495 -1.7069985 0.12930023 0 0 1400 -475.68277 0.63667454 0.63667454 0.6928122 0.62474703 0.59246438 0 0 1500 -475.68277 -1.5131036 -1.5131036 -0.79129901 -1.3514123 -2.3965995 0 0 1600 -475.68277 -0.24115566 -0.24115566 -0.51371432 -0.016022107 -0.19373055 0 0 1700 -475.68277 0.10368712 0.10368712 0.067077687 0.13457109 0.10941259 0 0 1750 -475.68277 0.0052318738 0.0052318738 0.008099427 0.0034261277 0.0041700667 0 0 Loop time of 222.754 on 1 procs for 1750 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -474.405013123 -475.682774476 -475.682774476 Force two-norm initial, final = 9.84265 1.38717e-05 Force max component initial, final = 8.19919 7.0543e-06 Final line search alpha, max atom move = 1 7.0543e-06 Iterations, force evaluations = 1750 3500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.19 | 222.19 | 222.19 | 0.0 | 99.75 Neigh | 0.24902 | 0.24902 | 0.24902 | 0.0 | 0.11 Comm | 0.15998 | 0.15998 | 0.15998 | 0.0 | 0.07 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1584 | | | 0.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9016 ave 9016 max 9016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9016 Ave neighs/atom = 77.7241 Neighbor list builds = 756 Dangerous builds = 415 # Twin top N_Twin_Layers variable twin_move equal -(1.0*${latparam_converted}/sqrt(6)) variable twin_move equal -(1.0*3.63376162946224/sqrt(6)) variable i loop 29 label start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 1*${twin_move} variable k equal 1*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 1 move ${k} 0.0 0.0 units box displace_atoms 1 move -1.48347697318114 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 2*${twin_move} variable k equal 2*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 2 move ${k} 0.0 0.0 units box displace_atoms 2 move -2.96695394636228 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 3*${twin_move} variable k equal 3*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 3 move ${k} 0.0 0.0 units box displace_atoms 3 move -4.45043091954342 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 4*${twin_move} variable k equal 4*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 4 move ${k} 0.0 0.0 units box displace_atoms 4 move -5.93390789272456 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 5*${twin_move} variable k equal 5*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 5 move ${k} 0.0 0.0 units box displace_atoms 5 move -7.4173848659057 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 6*${twin_move} variable k equal 6*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 6 move ${k} 0.0 0.0 units box displace_atoms 6 move -8.90086183908684 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 7*${twin_move} variable k equal 7*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 7 move ${k} 0.0 0.0 units box displace_atoms 7 move -10.384338812268 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 8*${twin_move} variable k equal 8*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 8 move ${k} 0.0 0.0 units box displace_atoms 8 move -11.8678157854491 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 9*${twin_move} variable k equal 9*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 9 move ${k} 0.0 0.0 units box displace_atoms 9 move -13.3512927586303 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 10*${twin_move} variable k equal 10*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 10 move ${k} 0.0 0.0 units box displace_atoms 10 move -14.8347697318114 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 11*${twin_move} variable k equal 11*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 11 move ${k} 0.0 0.0 units box displace_atoms 11 move -16.3182467049925 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 12*${twin_move} variable k equal 12*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 12 move ${k} 0.0 0.0 units box displace_atoms 12 move -17.8017236781737 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 13*${twin_move} variable k equal 13*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 13 move ${k} 0.0 0.0 units box displace_atoms 13 move -19.2852006513548 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 14*${twin_move} variable k equal 14*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 14 move ${k} 0.0 0.0 units box displace_atoms 14 move -20.768677624536 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 15*${twin_move} variable k equal 15*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 15 move ${k} 0.0 0.0 units box displace_atoms 15 move -22.2521545977171 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 16*${twin_move} variable k equal 16*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 16 move ${k} 0.0 0.0 units box displace_atoms 16 move -23.7356315708982 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 17*${twin_move} variable k equal 17*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 17 move ${k} 0.0 0.0 units box displace_atoms 17 move -25.2191085440794 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 18*${twin_move} variable k equal 18*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 18 move ${k} 0.0 0.0 units box displace_atoms 18 move -26.7025855172605 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 19*${twin_move} variable k equal 19*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 19 move ${k} 0.0 0.0 units box displace_atoms 19 move -28.1860624904417 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 20*${twin_move} variable k equal 20*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 20 move ${k} 0.0 0.0 units box displace_atoms 20 move -29.6695394636228 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 21*${twin_move} variable k equal 21*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 21 move ${k} 0.0 0.0 units box displace_atoms 21 move -31.1530164368039 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 22*${twin_move} variable k equal 22*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 22 move ${k} 0.0 0.0 units box displace_atoms 22 move -32.6364934099851 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 23*${twin_move} variable k equal 23*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 23 move ${k} 0.0 0.0 units box displace_atoms 23 move -34.1199703831662 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 24*${twin_move} variable k equal 24*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 24 move ${k} 0.0 0.0 units box displace_atoms 24 move -35.6034473563474 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 25*${twin_move} variable k equal 25*-1.48347697318114 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 25 move ${k} 0.0 0.0 units box displace_atoms 25 move -37.0869243295285 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 26*${twin_move} variable k equ