LAMMPS (2 Aug 2023 - Update 1) 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 EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_001 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /anvil/scratch/x-bwaters/jobs/jobs/1d7c1d1b-4db7-43b6-ad15-8c4938562ac1-007/TE_032672243268_002-and-MO_786012902615_001-1752096831/staged_job_files/repository/mo # 3: /home/x-bwaters/.kim-api/2.4.1+GNU.GNU.GNU.2025-06-27-21-36-57/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /anvil/scratch/x-bwaters/jobs/jobs/1d7c1d1b-4db7-43b6-ad15-8c4938562ac1-007/TE_032672243268_002-and-MO_786012902615_001-1752096831/staged_job_files/repository/sm # 3: /home/x-bwaters/.kim-api/2.4.1+GNU.GNU.GNU.2025-06-27-21-36-57/simulator-models-dir # 4: /usr/local/lib/kim-api/simulator-models #=== BEGIN kim init ========================================== # 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 This model has 6 mutable parameters. No. | Parameter name | data type | extent ----------------------------------------------------- 1 | cutoff | "Double" | 1 2 | deltaRho | "Double" | 1 3 | deltaR | "Double" | 1 4 | embeddingData | "Double" | 500 5 | rPhiData | "Double" | 500 6 | densityData | "Double" | 500 #=== 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.889999970793724*${_u_distance} variable latparam_converted equal 3.889999970793724*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 (3.889999970793724*sqrt(6)/2)*${nlat_x} variable xdim equal (3.889999970793724*sqrt(6)/2)*1 variable ydim equal (3.889999970793724*sqrt(2)/2)*${nlat_y} variable ydim equal (3.889999970793724*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.76425751394304*${ydim} variable Area equal 2*4.76425751394304*2.75064535816371 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.76425751394304*${_u_distance} variable xdim equal 4.76425751394304*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.75064535816371*${_u_distance} variable ydim equal 2.75064535816371*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.88999997079372/sqrt(3))*${nlat_z} variable zdim equal (3.88999997079372/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.88999997079372/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.88999997079372 Lattice spacing in x,y,z = 3.89 3.89 3.89 # 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 1 block -0.001 4.76425751394304 -0.001 2.75064535816371 65.1298833782763 ${zmax} units box region 1 block -0.001 4.76425751394304 -0.001 2.75064535816371 65.1298833782763 67.3757759085617 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 2 block -0.001 4.76425751394304 -0.001 2.75064535816371 67.3757759085617 ${zmax} units box region 2 block -0.001 4.76425751394304 -0.001 2.75064535816371 67.3757759085617 69.6216684388471 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 3 block -0.001 4.76425751394304 -0.001 2.75064535816371 69.6216684388471 ${zmax} units box region 3 block -0.001 4.76425751394304 -0.001 2.75064535816371 69.6216684388471 71.8675609691325 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 4 block -0.001 4.76425751394304 -0.001 2.75064535816371 71.8675609691325 ${zmax} units box region 4 block -0.001 4.76425751394304 -0.001 2.75064535816371 71.8675609691325 74.1134534994179 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 5 block -0.001 4.76425751394304 -0.001 2.75064535816371 74.1134534994179 ${zmax} units box region 5 block -0.001 4.76425751394304 -0.001 2.75064535816371 74.1134534994179 76.3593460297032 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 6 block -0.001 4.76425751394304 -0.001 2.75064535816371 76.3593460297032 ${zmax} units box region 6 block -0.001 4.76425751394304 -0.001 2.75064535816371 76.3593460297032 78.6052385599886 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 7 block -0.001 4.76425751394304 -0.001 2.75064535816371 78.6052385599886 ${zmax} units box region 7 block -0.001 4.76425751394304 -0.001 2.75064535816371 78.6052385599886 80.851131090274 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 8 block -0.001 4.76425751394304 -0.001 2.75064535816371 80.851131090274 ${zmax} units box region 8 block -0.001 4.76425751394304 -0.001 2.75064535816371 80.851131090274 83.0970236205594 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 9 block -0.001 4.76425751394304 -0.001 2.75064535816371 83.0970236205594 ${zmax} units box region 9 block -0.001 4.76425751394304 -0.001 2.75064535816371 83.0970236205594 85.3429161508448 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 10 block -0.001 4.76425751394304 -0.001 2.75064535816371 85.3429161508448 ${zmax} units box region 10 block -0.001 4.76425751394304 -0.001 2.75064535816371 85.3429161508448 87.5888086811302 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 11 block -0.001 4.76425751394304 -0.001 2.75064535816371 87.5888086811302 ${zmax} units box region 11 block -0.001 4.76425751394304 -0.001 2.75064535816371 87.5888086811302 89.8347012114156 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 12 block -0.001 4.76425751394304 -0.001 2.75064535816371 89.8347012114156 ${zmax} units box region 12 block -0.001 4.76425751394304 -0.001 2.75064535816371 89.8347012114156 92.080593741701 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 13 block -0.001 4.76425751394304 -0.001 2.75064535816371 92.080593741701 ${zmax} units box region 13 block -0.001 4.76425751394304 -0.001 2.75064535816371 92.080593741701 94.3264862719864 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 14 block -0.001 4.76425751394304 -0.001 2.75064535816371 94.3264862719864 ${zmax} units box region 14 block -0.001 4.76425751394304 -0.001 2.75064535816371 94.3264862719864 96.5723788022718 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 15 block -0.001 4.76425751394304 -0.001 2.75064535816371 96.5723788022718 ${zmax} units box region 15 block -0.001 4.76425751394304 -0.001 2.75064535816371 96.5723788022718 98.8182713325571 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 16 block -0.001 4.76425751394304 -0.001 2.75064535816371 98.8182713325571 ${zmax} units box region 16 block -0.001 4.76425751394304 -0.001 2.75064535816371 98.8182713325571 101.064163862843 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 17 block -0.001 4.76425751394304 -0.001 2.75064535816371 101.064163862843 ${zmax} units box region 17 block -0.001 4.76425751394304 -0.001 2.75064535816371 101.064163862843 103.310056393128 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 18 block -0.001 4.76425751394304 -0.001 2.75064535816371 103.310056393128 ${zmax} units box region 18 block -0.001 4.76425751394304 -0.001 2.75064535816371 103.310056393128 105.555948923413 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 19 block -0.001 4.76425751394304 -0.001 2.75064535816371 105.555948923413 ${zmax} units box region 19 block -0.001 4.76425751394304 -0.001 2.75064535816371 105.555948923413 107.801841453699 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 20 block -0.001 4.76425751394304 -0.001 2.75064535816371 107.801841453699 ${zmax} units box region 20 block -0.001 4.76425751394304 -0.001 2.75064535816371 107.801841453699 110.047733983984 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 21 block -0.001 4.76425751394304 -0.001 2.75064535816371 110.047733983984 ${zmax} units box region 21 block -0.001 4.76425751394304 -0.001 2.75064535816371 110.047733983984 112.293626514269 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 22 block -0.001 4.76425751394304 -0.001 2.75064535816371 112.293626514269 ${zmax} units box region 22 block -0.001 4.76425751394304 -0.001 2.75064535816371 112.293626514269 114.539519044555 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 23 block -0.001 4.76425751394304 -0.001 2.75064535816371 114.539519044555 ${zmax} units box region 23 block -0.001 4.76425751394304 -0.001 2.75064535816371 114.539519044555 116.78541157484 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 24 block -0.001 4.76425751394304 -0.001 2.75064535816371 116.78541157484 ${zmax} units box region 24 block -0.001 4.76425751394304 -0.001 2.75064535816371 116.78541157484 119.031304105126 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 25 block -0.001 4.76425751394304 -0.001 2.75064535816371 119.031304105126 ${zmax} units box region 25 block -0.001 4.76425751394304 -0.001 2.75064535816371 119.031304105126 121.277196635411 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 26 block -0.001 4.76425751394304 -0.001 2.75064535816371 121.277196635411 ${zmax} units box region 26 block -0.001 4.76425751394304 -0.001 2.75064535816371 121.277196635411 123.523089165696 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 27 block -0.001 4.76425751394304 -0.001 2.75064535816371 123.523089165696 ${zmax} units box region 27 block -0.001 4.76425751394304 -0.001 2.75064535816371 123.523089165696 125.768981695982 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 28 block -0.001 4.76425751394304 -0.001 2.75064535816371 125.768981695982 ${zmax} units box region 28 block -0.001 4.76425751394304 -0.001 2.75064535816371 125.768981695982 128.014874226267 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)*2.24589253028539-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.24589253028539-0.001 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 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region 29 block -0.001 4.76425751394304 -0.001 2.75064535816371 128.014874226267 ${zmax} units box region 29 block -0.001 4.76425751394304 -0.001 2.75064535816371 128.014874226267 130.260766756553 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.24589253028539-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.24589253028539+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region stack_region block -0.001 4.76425751394304 -0.001 2.75064535816371 31.4414954239955 ${zmax} units box region stack_region block -0.001 4.76425751394304 -0.001 2.75064535816371 31.4414954239955 98.8202713325572 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.24589253028539-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.24589253028539+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.76425751394304 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.76425751394304 -0.001 2.75064535816371 ${zmin} ${zmax} units box region twin_region block -0.001 4.76425751394304 -0.001 2.75064535816371 33.6873879542809 ${zmax} units box region twin_region block -0.001 4.76425751394304 -0.001 2.75064535816371 33.6873879542809 96.5743788022718 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 4.76425751394304+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.76425751394304+0.001 0-0.001 2.75064535816371+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.76425751394304+0.001 0-0.001 2.75064535816371+0.001 0-0.001 130.261766756553+0.001 units box ERROR: Expected floating point parameter instead of '0-0.001' in input script or data file (src/region_block.cpp:56) Last command: region whole block 0-0.001 ${xdim}+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box