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_ShengKramerCadien_2011_Ca__MO_382426954533_001 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/4d1238fa-418a-485b-8240-dcd5c0da8471-007/TE_812847954572_002-and-MO_382426954533_001-1755850094/staged_job_files/repository/mo # 3: /users/2/bwaters/.kim-api/2.4.1+GNU.GNU.GNU.2025-07-28-16-06-01/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /scratch.global/bwaters/jobs/4d1238fa-418a-485b-8240-dcd5c0da8471-007/TE_812847954572_002-and-MO_382426954533_001-1755850094/staged_job_files/repository/sm # 3: /users/2/bwaters/.kim-api/2.4.1+GNU.GNU.GNU.2025-07-28-16-06-01/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" | 1001 5 | rPhiData | "Double" | 1001 6 | densityData | "Double" | 1001 #=== 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 5.5589277148246765*${_u_distance} variable latparam_converted equal 5.5589277148246765*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 (5.5589277148246765*sqrt(6)/2)*${nlat_x} variable xdim equal (5.5589277148246765*sqrt(6)/2)*1 variable ydim equal (5.5589277148246765*sqrt(2)/2)*${nlat_y} variable ydim equal (5.5589277148246765*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*6.80826820916809*${ydim} variable Area equal 2*6.80826820916809*3.93075548327837 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 6.80826820916809*${_u_distance} variable xdim equal 6.80826820916809*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 3.93075548327837*${_u_distance} variable ydim equal 3.93075548327837*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (5.55892771482468/sqrt(3))*${nlat_z} variable zdim equal (5.55892771482468/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (5.55892771482468/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 5.55892771482468 Lattice spacing in x,y,z = 5.5589277 5.5589277 5.5589277 # 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 1 block -0.001 6.80826820916809 -0.001 3.93075548327837 93.0730039642313 ${zmax} units box region 1 block -0.001 6.80826820916809 -0.001 3.93075548327837 93.0730039642313 96.282452376791 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 2 block -0.001 6.80826820916809 -0.001 3.93075548327837 96.282452376791 ${zmax} units box region 2 block -0.001 6.80826820916809 -0.001 3.93075548327837 96.282452376791 99.4919007893507 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 3 block -0.001 6.80826820916809 -0.001 3.93075548327837 99.4919007893507 ${zmax} units box region 3 block -0.001 6.80826820916809 -0.001 3.93075548327837 99.4919007893507 102.70134920191 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 4 block -0.001 6.80826820916809 -0.001 3.93075548327837 102.70134920191 ${zmax} units box region 4 block -0.001 6.80826820916809 -0.001 3.93075548327837 102.70134920191 105.91079761447 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 5 block -0.001 6.80826820916809 -0.001 3.93075548327837 105.91079761447 ${zmax} units box region 5 block -0.001 6.80826820916809 -0.001 3.93075548327837 105.91079761447 109.12024602703 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 6 block -0.001 6.80826820916809 -0.001 3.93075548327837 109.12024602703 ${zmax} units box region 6 block -0.001 6.80826820916809 -0.001 3.93075548327837 109.12024602703 112.329694439589 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 7 block -0.001 6.80826820916809 -0.001 3.93075548327837 112.329694439589 ${zmax} units box region 7 block -0.001 6.80826820916809 -0.001 3.93075548327837 112.329694439589 115.539142852149 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 8 block -0.001 6.80826820916809 -0.001 3.93075548327837 115.539142852149 ${zmax} units box region 8 block -0.001 6.80826820916809 -0.001 3.93075548327837 115.539142852149 118.748591264709 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 9 block -0.001 6.80826820916809 -0.001 3.93075548327837 118.748591264709 ${zmax} units box region 9 block -0.001 6.80826820916809 -0.001 3.93075548327837 118.748591264709 121.958039677269 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 10 block -0.001 6.80826820916809 -0.001 3.93075548327837 121.958039677269 ${zmax} units box region 10 block -0.001 6.80826820916809 -0.001 3.93075548327837 121.958039677269 125.167488089828 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 11 block -0.001 6.80826820916809 -0.001 3.93075548327837 125.167488089828 ${zmax} units box region 11 block -0.001 6.80826820916809 -0.001 3.93075548327837 125.167488089828 128.376936502388 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 12 block -0.001 6.80826820916809 -0.001 3.93075548327837 128.376936502388 ${zmax} units box region 12 block -0.001 6.80826820916809 -0.001 3.93075548327837 128.376936502388 131.586384914948 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 13 block -0.001 6.80826820916809 -0.001 3.93075548327837 131.586384914948 ${zmax} units box region 13 block -0.001 6.80826820916809 -0.001 3.93075548327837 131.586384914948 134.795833327507 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 14 block -0.001 6.80826820916809 -0.001 3.93075548327837 134.795833327507 ${zmax} units box region 14 block -0.001 6.80826820916809 -0.001 3.93075548327837 134.795833327507 138.005281740067 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 15 block -0.001 6.80826820916809 -0.001 3.93075548327837 138.005281740067 ${zmax} units box region 15 block -0.001 6.80826820916809 -0.001 3.93075548327837 138.005281740067 141.214730152627 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 16 block -0.001 6.80826820916809 -0.001 3.93075548327837 141.214730152627 ${zmax} units box region 16 block -0.001 6.80826820916809 -0.001 3.93075548327837 141.214730152627 144.424178565186 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 17 block -0.001 6.80826820916809 -0.001 3.93075548327837 144.424178565186 ${zmax} units box region 17 block -0.001 6.80826820916809 -0.001 3.93075548327837 144.424178565186 147.633626977746 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 18 block -0.001 6.80826820916809 -0.001 3.93075548327837 147.633626977746 ${zmax} units box region 18 block -0.001 6.80826820916809 -0.001 3.93075548327837 147.633626977746 150.843075390306 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 19 block -0.001 6.80826820916809 -0.001 3.93075548327837 150.843075390306 ${zmax} units box region 19 block -0.001 6.80826820916809 -0.001 3.93075548327837 150.843075390306 154.052523802866 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 20 block -0.001 6.80826820916809 -0.001 3.93075548327837 154.052523802866 ${zmax} units box region 20 block -0.001 6.80826820916809 -0.001 3.93075548327837 154.052523802866 157.261972215425 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 21 block -0.001 6.80826820916809 -0.001 3.93075548327837 157.261972215425 ${zmax} units box region 21 block -0.001 6.80826820916809 -0.001 3.93075548327837 157.261972215425 160.471420627985 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 22 block -0.001 6.80826820916809 -0.001 3.93075548327837 160.471420627985 ${zmax} units box region 22 block -0.001 6.80826820916809 -0.001 3.93075548327837 160.471420627985 163.680869040545 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 23 block -0.001 6.80826820916809 -0.001 3.93075548327837 163.680869040545 ${zmax} units box region 23 block -0.001 6.80826820916809 -0.001 3.93075548327837 163.680869040545 166.890317453104 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 24 block -0.001 6.80826820916809 -0.001 3.93075548327837 166.890317453104 ${zmax} units box region 24 block -0.001 6.80826820916809 -0.001 3.93075548327837 166.890317453104 170.099765865664 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 25 block -0.001 6.80826820916809 -0.001 3.93075548327837 170.099765865664 ${zmax} units box region 25 block -0.001 6.80826820916809 -0.001 3.93075548327837 170.099765865664 173.309214278224 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 26 block -0.001 6.80826820916809 -0.001 3.93075548327837 173.309214278224 ${zmax} units box region 26 block -0.001 6.80826820916809 -0.001 3.93075548327837 173.309214278224 176.518662690783 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 27 block -0.001 6.80826820916809 -0.001 3.93075548327837 176.518662690783 ${zmax} units box region 27 block -0.001 6.80826820916809 -0.001 3.93075548327837 176.518662690783 179.728111103343 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 28 block -0.001 6.80826820916809 -0.001 3.93075548327837 179.728111103343 ${zmax} units box region 28 block -0.001 6.80826820916809 -0.001 3.93075548327837 179.728111103343 182.937559515903 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)*3.2094484125597-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*3.2094484125597-0.001 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 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region 29 block -0.001 6.80826820916809 -0.001 3.93075548327837 182.937559515903 ${zmax} units box region 29 block -0.001 6.80826820916809 -0.001 3.93075548327837 182.937559515903 186.147007928463 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*3.2094484125597-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*3.2094484125597+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region stack_region block -0.001 6.80826820916809 -0.001 3.93075548327837 44.9312777758358 ${zmax} units box region stack_region block -0.001 6.80826820916809 -0.001 3.93075548327837 44.9312777758358 141.216730152627 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*3.2094484125597-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*3.2094484125597+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 6.80826820916809 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 6.80826820916809 -0.001 3.93075548327837 ${zmin} ${zmax} units box region twin_region block -0.001 6.80826820916809 -0.001 3.93075548327837 48.1407261883955 ${zmax} units box region twin_region block -0.001 6.80826820916809 -0.001 3.93075548327837 48.1407261883955 138.007281740067 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 6.80826820916809+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 6.80826820916809+0.001 0-0.001 3.93075548327837+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 6.80826820916809+0.001 0-0.001 3.93075548327837+0.001 0-0.001 186.148007928463+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