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-78764eb7-8eff-4308-a276-7af95e8c94d3-007-eca678b9-7262-4c34-ace6-48e93f0a020b/TE_861999681815_002-and-MO_870117231765_000-1713905807/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-78764eb7-8eff-4308-a276-7af95e8c94d3-007-eca678b9-7262-4c34-ace6-48e93f0a020b/TE_861999681815_002-and-MO_870117231765_000-1713905807/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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.920081233978273*${_u_distance} variable latparam_converted equal 3.920081233978273*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 (3.920081233978273*sqrt(6)/2)*${nlat_x} variable xdim equal (3.920081233978273*sqrt(6)/2)*1 variable ydim equal (3.920081233978273*sqrt(2)/2)*${nlat_y} variable ydim equal (3.920081233978273*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.8010993867533*${ydim} variable Area equal 2*4.8010993867533*2.77191602334817 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.8010993867533*${_u_distance} variable xdim equal 4.8010993867533*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.77191602334817*${_u_distance} variable ydim equal 2.77191602334817*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.92008123397827/sqrt(3))*${nlat_z} variable zdim equal (3.92008123397827/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.92008123397827/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.92008123397827 Lattice spacing in x,y,z = 3.9200812 3.9200812 3.9200812 # 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 1 block -0.001 4.8010993867533 -0.001 2.77191602334817 65.6335387147939 ${zmax} units box region 1 block -0.001 4.8010993867533 -0.001 2.77191602334817 65.6335387147939 67.8967986704765 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 2 block -0.001 4.8010993867533 -0.001 2.77191602334817 67.8967986704765 ${zmax} units box region 2 block -0.001 4.8010993867533 -0.001 2.77191602334817 67.8967986704765 70.160058626159 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 3 block -0.001 4.8010993867533 -0.001 2.77191602334817 70.160058626159 ${zmax} units box region 3 block -0.001 4.8010993867533 -0.001 2.77191602334817 70.160058626159 72.4233185818416 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 4 block -0.001 4.8010993867533 -0.001 2.77191602334817 72.4233185818416 ${zmax} units box region 4 block -0.001 4.8010993867533 -0.001 2.77191602334817 72.4233185818416 74.6865785375242 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 5 block -0.001 4.8010993867533 -0.001 2.77191602334817 74.6865785375242 ${zmax} units box region 5 block -0.001 4.8010993867533 -0.001 2.77191602334817 74.6865785375242 76.9498384932067 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 6 block -0.001 4.8010993867533 -0.001 2.77191602334817 76.9498384932067 ${zmax} units box region 6 block -0.001 4.8010993867533 -0.001 2.77191602334817 76.9498384932067 79.2130984488893 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 7 block -0.001 4.8010993867533 -0.001 2.77191602334817 79.2130984488893 ${zmax} units box region 7 block -0.001 4.8010993867533 -0.001 2.77191602334817 79.2130984488893 81.4763584045718 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 8 block -0.001 4.8010993867533 -0.001 2.77191602334817 81.4763584045718 ${zmax} units box region 8 block -0.001 4.8010993867533 -0.001 2.77191602334817 81.4763584045718 83.7396183602544 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 9 block -0.001 4.8010993867533 -0.001 2.77191602334817 83.7396183602544 ${zmax} units box region 9 block -0.001 4.8010993867533 -0.001 2.77191602334817 83.7396183602544 86.0028783159369 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 10 block -0.001 4.8010993867533 -0.001 2.77191602334817 86.0028783159369 ${zmax} units box region 10 block -0.001 4.8010993867533 -0.001 2.77191602334817 86.0028783159369 88.2661382716195 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 11 block -0.001 4.8010993867533 -0.001 2.77191602334817 88.2661382716195 ${zmax} units box region 11 block -0.001 4.8010993867533 -0.001 2.77191602334817 88.2661382716195 90.529398227302 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 12 block -0.001 4.8010993867533 -0.001 2.77191602334817 90.529398227302 ${zmax} units box region 12 block -0.001 4.8010993867533 -0.001 2.77191602334817 90.529398227302 92.7926581829846 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 13 block -0.001 4.8010993867533 -0.001 2.77191602334817 92.7926581829846 ${zmax} units box region 13 block -0.001 4.8010993867533 -0.001 2.77191602334817 92.7926581829846 95.0559181386671 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 14 block -0.001 4.8010993867533 -0.001 2.77191602334817 95.0559181386671 ${zmax} units box region 14 block -0.001 4.8010993867533 -0.001 2.77191602334817 95.0559181386671 97.3191780943497 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 15 block -0.001 4.8010993867533 -0.001 2.77191602334817 97.3191780943497 ${zmax} units box region 15 block -0.001 4.8010993867533 -0.001 2.77191602334817 97.3191780943497 99.5824380500322 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 16 block -0.001 4.8010993867533 -0.001 2.77191602334817 99.5824380500322 ${zmax} units box region 16 block -0.001 4.8010993867533 -0.001 2.77191602334817 99.5824380500322 101.845698005715 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 17 block -0.001 4.8010993867533 -0.001 2.77191602334817 101.845698005715 ${zmax} units box region 17 block -0.001 4.8010993867533 -0.001 2.77191602334817 101.845698005715 104.108957961397 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 18 block -0.001 4.8010993867533 -0.001 2.77191602334817 104.108957961397 ${zmax} units box region 18 block -0.001 4.8010993867533 -0.001 2.77191602334817 104.108957961397 106.37221791708 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 19 block -0.001 4.8010993867533 -0.001 2.77191602334817 106.37221791708 ${zmax} units box region 19 block -0.001 4.8010993867533 -0.001 2.77191602334817 106.37221791708 108.635477872762 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 20 block -0.001 4.8010993867533 -0.001 2.77191602334817 108.635477872762 ${zmax} units box region 20 block -0.001 4.8010993867533 -0.001 2.77191602334817 108.635477872762 110.898737828445 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 21 block -0.001 4.8010993867533 -0.001 2.77191602334817 110.898737828445 ${zmax} units box region 21 block -0.001 4.8010993867533 -0.001 2.77191602334817 110.898737828445 113.161997784128 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 22 block -0.001 4.8010993867533 -0.001 2.77191602334817 113.161997784128 ${zmax} units box region 22 block -0.001 4.8010993867533 -0.001 2.77191602334817 113.161997784128 115.42525773981 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 23 block -0.001 4.8010993867533 -0.001 2.77191602334817 115.42525773981 ${zmax} units box region 23 block -0.001 4.8010993867533 -0.001 2.77191602334817 115.42525773981 117.688517695493 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 24 block -0.001 4.8010993867533 -0.001 2.77191602334817 117.688517695493 ${zmax} units box region 24 block -0.001 4.8010993867533 -0.001 2.77191602334817 117.688517695493 119.951777651175 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 25 block -0.001 4.8010993867533 -0.001 2.77191602334817 119.951777651175 ${zmax} units box region 25 block -0.001 4.8010993867533 -0.001 2.77191602334817 119.951777651175 122.215037606858 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 26 block -0.001 4.8010993867533 -0.001 2.77191602334817 122.215037606858 ${zmax} units box region 26 block -0.001 4.8010993867533 -0.001 2.77191602334817 122.215037606858 124.47829756254 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 27 block -0.001 4.8010993867533 -0.001 2.77191602334817 124.47829756254 ${zmax} units box region 27 block -0.001 4.8010993867533 -0.001 2.77191602334817 124.47829756254 126.741557518223 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 28 block -0.001 4.8010993867533 -0.001 2.77191602334817 126.741557518223 ${zmax} units box region 28 block -0.001 4.8010993867533 -0.001 2.77191602334817 126.741557518223 129.004817473905 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)*2.26325995568255-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.26325995568255-0.001 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 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region 29 block -0.001 4.8010993867533 -0.001 2.77191602334817 129.004817473905 ${zmax} units box region 29 block -0.001 4.8010993867533 -0.001 2.77191602334817 129.004817473905 131.268077429588 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.26325995568255-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.26325995568255+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region stack_region block -0.001 4.8010993867533 -0.001 2.77191602334817 31.6846393795557 ${zmax} units box region stack_region block -0.001 4.8010993867533 -0.001 2.77191602334817 31.6846393795557 99.5844380500322 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.26325995568255-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.26325995568255+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.8010993867533 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.8010993867533 -0.001 2.77191602334817 ${zmin} ${zmax} units box region twin_region block -0.001 4.8010993867533 -0.001 2.77191602334817 33.9478993352383 ${zmax} units box region twin_region block -0.001 4.8010993867533 -0.001 2.77191602334817 33.9478993352383 97.3211780943497 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 4.8010993867533+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.8010993867533+0.001 0-0.001 2.77191602334817+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.8010993867533+0.001 0-0.001 2.77191602334817+0.001 0-0.001 131.269077429588+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