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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-bea72b4f-de11-4648-865a-a6338b2028ba-007-6d00e74a-d2cd-4f6c-bfbe-d14c1bfa9b9c/TE_104913236993_002-and-MO_870117231765_000-1713904995/staged_job_files/repository/mo # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-26-17-07-39/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /mmfs1/scratch/bwaters2/bwaters/job-bea72b4f-de11-4648-865a-a6338b2028ba-007-6d00e74a-d2cd-4f6c-bfbe-d14c1bfa9b9c/TE_104913236993_002-and-MO_870117231765_000-1713904995/staged_job_files/repository/sm # 3: /home/bwaters2/.kim-api/2.3.0+GNU.GNU.GNU.2024-03-26-17-07-39/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" | 48000 5 | rPhiData | "Double" | 272000 6 | densityData | "Double" | 32000 #=== 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 4.0501993894577035*${_u_distance} variable latparam_converted equal 4.0501993894577035*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 (4.0501993894577035*sqrt(6)/2)*${nlat_x} variable xdim equal (4.0501993894577035*sqrt(6)/2)*1 variable ydim equal (4.0501993894577035*sqrt(2)/2)*${nlat_y} variable ydim equal (4.0501993894577035*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.96046093035167*${ydim} variable Area equal 2*4.96046093035167*2.86392345344316 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.96046093035167*${_u_distance} variable xdim equal 4.96046093035167*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.86392345344316*${_u_distance} variable ydim equal 2.86392345344316*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (4.0501993894577/sqrt(3))*${nlat_z} variable zdim equal (4.0501993894577/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (4.0501993894577/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 4.0501993894577 Lattice spacing in x,y,z = 4.0501994 4.0501994 4.0501994 # 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 1 block -0.001 4.96046093035167 -0.001 2.86392345344316 67.8121275254767 ${zmax} units box region 1 block -0.001 4.96046093035167 -0.001 2.86392345344316 67.8121275254767 70.1505112332518 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 2 block -0.001 4.96046093035167 -0.001 2.86392345344316 70.1505112332518 ${zmax} units box region 2 block -0.001 4.96046093035167 -0.001 2.86392345344316 70.1505112332518 72.4888949410269 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 3 block -0.001 4.96046093035167 -0.001 2.86392345344316 72.4888949410269 ${zmax} units box region 3 block -0.001 4.96046093035167 -0.001 2.86392345344316 72.4888949410269 74.8272786488019 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 4 block -0.001 4.96046093035167 -0.001 2.86392345344316 74.8272786488019 ${zmax} units box region 4 block -0.001 4.96046093035167 -0.001 2.86392345344316 74.8272786488019 77.165662356577 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 5 block -0.001 4.96046093035167 -0.001 2.86392345344316 77.165662356577 ${zmax} units box region 5 block -0.001 4.96046093035167 -0.001 2.86392345344316 77.165662356577 79.504046064352 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 6 block -0.001 4.96046093035167 -0.001 2.86392345344316 79.504046064352 ${zmax} units box region 6 block -0.001 4.96046093035167 -0.001 2.86392345344316 79.504046064352 81.8424297721271 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 7 block -0.001 4.96046093035167 -0.001 2.86392345344316 81.8424297721271 ${zmax} units box region 7 block -0.001 4.96046093035167 -0.001 2.86392345344316 81.8424297721271 84.1808134799022 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 8 block -0.001 4.96046093035167 -0.001 2.86392345344316 84.1808134799022 ${zmax} units box region 8 block -0.001 4.96046093035167 -0.001 2.86392345344316 84.1808134799022 86.5191971876772 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 9 block -0.001 4.96046093035167 -0.001 2.86392345344316 86.5191971876772 ${zmax} units box region 9 block -0.001 4.96046093035167 -0.001 2.86392345344316 86.5191971876772 88.8575808954523 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 10 block -0.001 4.96046093035167 -0.001 2.86392345344316 88.8575808954523 ${zmax} units box region 10 block -0.001 4.96046093035167 -0.001 2.86392345344316 88.8575808954523 91.1959646032273 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 11 block -0.001 4.96046093035167 -0.001 2.86392345344316 91.1959646032273 ${zmax} units box region 11 block -0.001 4.96046093035167 -0.001 2.86392345344316 91.1959646032273 93.5343483110024 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 12 block -0.001 4.96046093035167 -0.001 2.86392345344316 93.5343483110024 ${zmax} units box region 12 block -0.001 4.96046093035167 -0.001 2.86392345344316 93.5343483110024 95.8727320187775 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 13 block -0.001 4.96046093035167 -0.001 2.86392345344316 95.8727320187775 ${zmax} units box region 13 block -0.001 4.96046093035167 -0.001 2.86392345344316 95.8727320187775 98.2111157265525 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 14 block -0.001 4.96046093035167 -0.001 2.86392345344316 98.2111157265525 ${zmax} units box region 14 block -0.001 4.96046093035167 -0.001 2.86392345344316 98.2111157265525 100.549499434328 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 15 block -0.001 4.96046093035167 -0.001 2.86392345344316 100.549499434328 ${zmax} units box region 15 block -0.001 4.96046093035167 -0.001 2.86392345344316 100.549499434328 102.887883142103 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 16 block -0.001 4.96046093035167 -0.001 2.86392345344316 102.887883142103 ${zmax} units box region 16 block -0.001 4.96046093035167 -0.001 2.86392345344316 102.887883142103 105.226266849878 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 17 block -0.001 4.96046093035167 -0.001 2.86392345344316 105.226266849878 ${zmax} units box region 17 block -0.001 4.96046093035167 -0.001 2.86392345344316 105.226266849878 107.564650557653 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 18 block -0.001 4.96046093035167 -0.001 2.86392345344316 107.564650557653 ${zmax} units box region 18 block -0.001 4.96046093035167 -0.001 2.86392345344316 107.564650557653 109.903034265428 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 19 block -0.001 4.96046093035167 -0.001 2.86392345344316 109.903034265428 ${zmax} units box region 19 block -0.001 4.96046093035167 -0.001 2.86392345344316 109.903034265428 112.241417973203 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 20 block -0.001 4.96046093035167 -0.001 2.86392345344316 112.241417973203 ${zmax} units box region 20 block -0.001 4.96046093035167 -0.001 2.86392345344316 112.241417973203 114.579801680978 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 21 block -0.001 4.96046093035167 -0.001 2.86392345344316 114.579801680978 ${zmax} units box region 21 block -0.001 4.96046093035167 -0.001 2.86392345344316 114.579801680978 116.918185388753 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 22 block -0.001 4.96046093035167 -0.001 2.86392345344316 116.918185388753 ${zmax} units box region 22 block -0.001 4.96046093035167 -0.001 2.86392345344316 116.918185388753 119.256569096528 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 23 block -0.001 4.96046093035167 -0.001 2.86392345344316 119.256569096528 ${zmax} units box region 23 block -0.001 4.96046093035167 -0.001 2.86392345344316 119.256569096528 121.594952804303 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 24 block -0.001 4.96046093035167 -0.001 2.86392345344316 121.594952804303 ${zmax} units box region 24 block -0.001 4.96046093035167 -0.001 2.86392345344316 121.594952804303 123.933336512078 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 25 block -0.001 4.96046093035167 -0.001 2.86392345344316 123.933336512078 ${zmax} units box region 25 block -0.001 4.96046093035167 -0.001 2.86392345344316 123.933336512078 126.271720219853 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 26 block -0.001 4.96046093035167 -0.001 2.86392345344316 126.271720219853 ${zmax} units box region 26 block -0.001 4.96046093035167 -0.001 2.86392345344316 126.271720219853 128.610103927628 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 27 block -0.001 4.96046093035167 -0.001 2.86392345344316 128.610103927628 ${zmax} units box region 27 block -0.001 4.96046093035167 -0.001 2.86392345344316 128.610103927628 130.948487635403 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 28 block -0.001 4.96046093035167 -0.001 2.86392345344316 130.948487635403 ${zmax} units box region 28 block -0.001 4.96046093035167 -0.001 2.86392345344316 130.948487635403 133.286871343178 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)*2.33838370777506-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.33838370777506-0.001 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 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region 29 block -0.001 4.96046093035167 -0.001 2.86392345344316 133.286871343178 ${zmax} units box region 29 block -0.001 4.96046093035167 -0.001 2.86392345344316 133.286871343178 135.625255050953 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.33838370777506-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.33838370777506+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region stack_region block -0.001 4.96046093035167 -0.001 2.86392345344316 32.7363719088508 ${zmax} units box region stack_region block -0.001 4.96046093035167 -0.001 2.86392345344316 32.7363719088508 102.889883142103 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.33838370777506-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.33838370777506+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.96046093035167 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.96046093035167 -0.001 2.86392345344316 ${zmin} ${zmax} units box region twin_region block -0.001 4.96046093035167 -0.001 2.86392345344316 35.0747556166259 ${zmax} units box region twin_region block -0.001 4.96046093035167 -0.001 2.86392345344316 35.0747556166259 100.551499434328 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 4.96046093035167+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.96046093035167+0.001 0-0.001 2.86392345344316+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.96046093035167+0.001 0-0.001 2.86392345344316+0.001 0-0.001 135.626255050954+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