LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task kim init Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 metal unit_conversion_mode #=== BEGIN kim init ========================================== # Using KIM Simulator Model : Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # # Conversion factors from metal to metal: variable _u_mass internal 1.000000000000e+00 variable _u_distance internal 1.000000000000e+00 variable _u_time internal 1.000000000000e+00 variable _u_energy internal 1.000000000000e+00 variable _u_velocity internal 1.000000000000e+00 variable _u_force internal 1.000000000000e+00 variable _u_torque internal 1.000000000000e+00 variable _u_temperature internal 1.000000000000e+00 variable _u_pressure internal 1.000000000000e+00 variable _u_viscosity internal 1.000000000000e+00 variable _u_charge internal 1.000000000000e+00 variable _u_dipole internal 1.000000000000e+00 variable _u_efield internal 1.000000000000e+00 variable _u_density internal 1.000000000000e+00 # units metal neighbor 2.0 bin # Angstroms timestep 1.0e-3 # picoseconds #=== END kim init ============================================ dimension 3 boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.520013600587845*${_u_distance} variable latparam_converted equal 3.520013600587845*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 (3.520013600587845*sqrt(6)/2)*${nlat_x} variable xdim equal (3.520013600587845*sqrt(6)/2)*1 variable ydim equal (3.520013600587845*sqrt(2)/2)*${nlat_y} variable ydim equal (3.520013600587845*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.3111186045486*${ydim} variable Area equal 2*4.3111186045486*2.48902548684454 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.3111186045486*${_u_distance} variable xdim equal 4.3111186045486*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.48902548684454*${_u_distance} variable ydim equal 2.48902548684454*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.52001360058784/sqrt(3))*${nlat_z} variable zdim equal (3.52001360058784/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.52001360058784/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.52001360058784 Lattice spacing in x,y,z = 3.5200136 3.5200136 3.5200136 # 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 1 block -0.001 4.3111186045486 -0.001 2.48902548684454 58.9351431956654 ${zmax} units box region 1 block -0.001 4.3111186045486 -0.001 2.48902548684454 58.9351431956654 60.9674239955159 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 2 block -0.001 4.3111186045486 -0.001 2.48902548684454 60.9674239955159 ${zmax} units box region 2 block -0.001 4.3111186045486 -0.001 2.48902548684454 60.9674239955159 62.9997047953664 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 3 block -0.001 4.3111186045486 -0.001 2.48902548684454 62.9997047953664 ${zmax} units box region 3 block -0.001 4.3111186045486 -0.001 2.48902548684454 62.9997047953664 65.031985595217 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 4 block -0.001 4.3111186045486 -0.001 2.48902548684454 65.031985595217 ${zmax} units box region 4 block -0.001 4.3111186045486 -0.001 2.48902548684454 65.031985595217 67.0642663950675 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 5 block -0.001 4.3111186045486 -0.001 2.48902548684454 67.0642663950675 ${zmax} units box region 5 block -0.001 4.3111186045486 -0.001 2.48902548684454 67.0642663950675 69.096547194918 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 6 block -0.001 4.3111186045486 -0.001 2.48902548684454 69.096547194918 ${zmax} units box region 6 block -0.001 4.3111186045486 -0.001 2.48902548684454 69.096547194918 71.1288279947685 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 7 block -0.001 4.3111186045486 -0.001 2.48902548684454 71.1288279947685 ${zmax} units box region 7 block -0.001 4.3111186045486 -0.001 2.48902548684454 71.1288279947685 73.1611087946191 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 8 block -0.001 4.3111186045486 -0.001 2.48902548684454 73.1611087946191 ${zmax} units box region 8 block -0.001 4.3111186045486 -0.001 2.48902548684454 73.1611087946191 75.1933895944696 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 9 block -0.001 4.3111186045486 -0.001 2.48902548684454 75.1933895944696 ${zmax} units box region 9 block -0.001 4.3111186045486 -0.001 2.48902548684454 75.1933895944696 77.2256703943201 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 10 block -0.001 4.3111186045486 -0.001 2.48902548684454 77.2256703943201 ${zmax} units box region 10 block -0.001 4.3111186045486 -0.001 2.48902548684454 77.2256703943201 79.2579511941707 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 11 block -0.001 4.3111186045486 -0.001 2.48902548684454 79.2579511941707 ${zmax} units box region 11 block -0.001 4.3111186045486 -0.001 2.48902548684454 79.2579511941707 81.2902319940212 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 12 block -0.001 4.3111186045486 -0.001 2.48902548684454 81.2902319940212 ${zmax} units box region 12 block -0.001 4.3111186045486 -0.001 2.48902548684454 81.2902319940212 83.3225127938717 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 13 block -0.001 4.3111186045486 -0.001 2.48902548684454 83.3225127938717 ${zmax} units box region 13 block -0.001 4.3111186045486 -0.001 2.48902548684454 83.3225127938717 85.3547935937222 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 14 block -0.001 4.3111186045486 -0.001 2.48902548684454 85.3547935937222 ${zmax} units box region 14 block -0.001 4.3111186045486 -0.001 2.48902548684454 85.3547935937222 87.3870743935728 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 15 block -0.001 4.3111186045486 -0.001 2.48902548684454 87.3870743935728 ${zmax} units box region 15 block -0.001 4.3111186045486 -0.001 2.48902548684454 87.3870743935728 89.4193551934233 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 16 block -0.001 4.3111186045486 -0.001 2.48902548684454 89.4193551934233 ${zmax} units box region 16 block -0.001 4.3111186045486 -0.001 2.48902548684454 89.4193551934233 91.4516359932738 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 17 block -0.001 4.3111186045486 -0.001 2.48902548684454 91.4516359932738 ${zmax} units box region 17 block -0.001 4.3111186045486 -0.001 2.48902548684454 91.4516359932738 93.4839167931244 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 18 block -0.001 4.3111186045486 -0.001 2.48902548684454 93.4839167931244 ${zmax} units box region 18 block -0.001 4.3111186045486 -0.001 2.48902548684454 93.4839167931244 95.5161975929749 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 19 block -0.001 4.3111186045486 -0.001 2.48902548684454 95.5161975929749 ${zmax} units box region 19 block -0.001 4.3111186045486 -0.001 2.48902548684454 95.5161975929749 97.5484783928254 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 20 block -0.001 4.3111186045486 -0.001 2.48902548684454 97.5484783928254 ${zmax} units box region 20 block -0.001 4.3111186045486 -0.001 2.48902548684454 97.5484783928254 99.580759192676 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 21 block -0.001 4.3111186045486 -0.001 2.48902548684454 99.580759192676 ${zmax} units box region 21 block -0.001 4.3111186045486 -0.001 2.48902548684454 99.580759192676 101.613039992526 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 22 block -0.001 4.3111186045486 -0.001 2.48902548684454 101.613039992526 ${zmax} units box region 22 block -0.001 4.3111186045486 -0.001 2.48902548684454 101.613039992526 103.645320792377 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 23 block -0.001 4.3111186045486 -0.001 2.48902548684454 103.645320792377 ${zmax} units box region 23 block -0.001 4.3111186045486 -0.001 2.48902548684454 103.645320792377 105.677601592228 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 24 block -0.001 4.3111186045486 -0.001 2.48902548684454 105.677601592228 ${zmax} units box region 24 block -0.001 4.3111186045486 -0.001 2.48902548684454 105.677601592228 107.709882392078 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 25 block -0.001 4.3111186045486 -0.001 2.48902548684454 107.709882392078 ${zmax} units box region 25 block -0.001 4.3111186045486 -0.001 2.48902548684454 107.709882392078 109.742163191929 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 26 block -0.001 4.3111186045486 -0.001 2.48902548684454 109.742163191929 ${zmax} units box region 26 block -0.001 4.3111186045486 -0.001 2.48902548684454 109.742163191929 111.774443991779 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 27 block -0.001 4.3111186045486 -0.001 2.48902548684454 111.774443991779 ${zmax} units box region 27 block -0.001 4.3111186045486 -0.001 2.48902548684454 111.774443991779 113.80672479163 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 28 block -0.001 4.3111186045486 -0.001 2.48902548684454 113.80672479163 ${zmax} units box region 28 block -0.001 4.3111186045486 -0.001 2.48902548684454 113.80672479163 115.83900559148 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)*2.03228079985053-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.03228079985053-0.001 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 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region 29 block -0.001 4.3111186045486 -0.001 2.48902548684454 115.83900559148 ${zmax} units box region 29 block -0.001 4.3111186045486 -0.001 2.48902548684454 115.83900559148 117.871286391331 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.03228079985053-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.03228079985053+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region stack_region block -0.001 4.3111186045486 -0.001 2.48902548684454 28.4509311979074 ${zmax} units box region stack_region block -0.001 4.3111186045486 -0.001 2.48902548684454 28.4509311979074 89.4213551934233 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.03228079985053-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.03228079985053+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.3111186045486 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.3111186045486 -0.001 2.48902548684454 ${zmin} ${zmax} units box region twin_region block -0.001 4.3111186045486 -0.001 2.48902548684454 30.4832119977579 ${zmax} units box region twin_region block -0.001 4.3111186045486 -0.001 2.48902548684454 30.4832119977579 87.3890743935728 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 4.3111186045486+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.3111186045486+0.001 0-0.001 2.48902548684454+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.3111186045486+0.001 0-0.001 2.48902548684454+0.001 0-0.001 117.872286391331+0.001 units box create_box 1 whole Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3111186 2.4890255 117.87229) 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 3.52001360058784 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 Lattice spacing in x,y,z = 5.7481581 4.9780510 6.0968424 create_atoms 1 region whole Created 116 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.3111186 2.4890255 117.87229) create_atoms CPU = 0.011 seconds # Define the interatomic potentials kim interactions Ni #=== BEGIN kim interactions ================================== variable kim_update equal 0 variable kim_periodic equal 1 pair_style hybrid/overlay zbl 0.5 2.0 eam/alloy pair_coeff 1 1 zbl 28 28 pair_coeff 1 2 zbl 28 27 ERROR: Numeric index 2 is out of bounds (1-1) (src/pair_hybrid_overlay.cpp:39) Last command: pair_coeff 1 2 zbl 28 27