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 MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000 metal unit_conversion_mode #=== KIM is looking for 'Portable Models' in these directories === # 1: . # 2: /jet/home/ga2640/jobs/jobs/58f38a60-412d-4845-b0cb-c815be53431a-007/TE_566405684463_002-and-MO_182729415169_000-1727818818/staged_job_files/repository/mo # 3: /jet/home/ga2640/.kim-api/2.3.0+GNU.GNU.GNU.2024-08-06-15-02-58/portable-models-dir # 4: /usr/local/lib/kim-api/portable-models #=== KIM is looking for 'Simulator Models' in these directories === # 1: . # 2: /jet/home/ga2640/jobs/jobs/58f38a60-412d-4845-b0cb-c815be53431a-007/TE_566405684463_002-and-MO_182729415169_000-1727818818/staged_job_files/repository/sm # 3: /jet/home/ga2640/.kim-api/2.3.0+GNU.GNU.GNU.2024-08-06-15-02-58/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 23 mutable parameters. No. | Parameter name | data type | extent ----------------------------------------------------- 1 | rc | "Double" | 1 2 | delr | "Double" | 1 3 | rho0 | "Double" | 2 4 | Ec | "Double" | 4 5 | delta | "Double" | 4 6 | alpha | "Double" | 4 7 | re | "Double" | 4 8 | Cmax | "Double" | 8 9 | Cmin | "Double" | 8 10 | lattce | "Integer" | 4 11 | nn2 | "Integer" | 4 12 | attrac | "Double" | 4 13 | repuls | "Double" | 4 14 | zbl | "Integer" | 4 15 | theta | "Double" | 4 16 | gsmooth_factor | "Double" | 1 17 | augt1 | "Integer" | 1 18 | ialloy | "Integer" | 1 19 | mixture_ref_t | "Integer" | 1 20 | erose_form | "Integer" | 1 21 | fcut_form | "Integer" | 1 22 | emb_lin_neg | "Integer" | 1 23 | bkgd_dyn | "Integer" | 1 #=== 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.521392315626145*${_u_distance} variable latparam_converted equal 3.521392315626145*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 (3.521392315626145*sqrt(6)/2)*${nlat_x} variable xdim equal (3.521392315626145*sqrt(6)/2)*1 variable ydim equal (3.521392315626145*sqrt(2)/2)*${nlat_y} variable ydim equal (3.521392315626145*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.31280717872087*${ydim} variable Area equal 2*4.31280717872087*2.49000038559745 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.31280717872087*${_u_distance} variable xdim equal 4.31280717872087*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.49000038559745*${_u_distance} variable ydim equal 2.49000038559745*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.52139231562614/sqrt(3))*${nlat_z} variable zdim equal (3.52139231562614/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.52139231562614/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.52139231562614 Lattice spacing in x,y,z = 3.5213923 3.5213923 3.5213923 # 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 1 block -0.001 4.31280717872087 -0.001 2.49000038559745 58.9582272391219 ${zmax} units box region 1 block -0.001 4.31280717872087 -0.001 2.49000038559745 58.9582272391219 60.9913040404709 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 2 block -0.001 4.31280717872087 -0.001 2.49000038559745 60.9913040404709 ${zmax} units box region 2 block -0.001 4.31280717872087 -0.001 2.49000038559745 60.9913040404709 63.0243808418199 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 3 block -0.001 4.31280717872087 -0.001 2.49000038559745 63.0243808418199 ${zmax} units box region 3 block -0.001 4.31280717872087 -0.001 2.49000038559745 63.0243808418199 65.057457643169 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 4 block -0.001 4.31280717872087 -0.001 2.49000038559745 65.057457643169 ${zmax} units box region 4 block -0.001 4.31280717872087 -0.001 2.49000038559745 65.057457643169 67.090534444518 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 5 block -0.001 4.31280717872087 -0.001 2.49000038559745 67.090534444518 ${zmax} units box region 5 block -0.001 4.31280717872087 -0.001 2.49000038559745 67.090534444518 69.123611245867 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 6 block -0.001 4.31280717872087 -0.001 2.49000038559745 69.123611245867 ${zmax} units box region 6 block -0.001 4.31280717872087 -0.001 2.49000038559745 69.123611245867 71.1566880472161 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 7 block -0.001 4.31280717872087 -0.001 2.49000038559745 71.1566880472161 ${zmax} units box region 7 block -0.001 4.31280717872087 -0.001 2.49000038559745 71.1566880472161 73.1897648485651 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 8 block -0.001 4.31280717872087 -0.001 2.49000038559745 73.1897648485651 ${zmax} units box region 8 block -0.001 4.31280717872087 -0.001 2.49000038559745 73.1897648485651 75.2228416499141 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 9 block -0.001 4.31280717872087 -0.001 2.49000038559745 75.2228416499141 ${zmax} units box region 9 block -0.001 4.31280717872087 -0.001 2.49000038559745 75.2228416499141 77.2559184512631 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 10 block -0.001 4.31280717872087 -0.001 2.49000038559745 77.2559184512631 ${zmax} units box region 10 block -0.001 4.31280717872087 -0.001 2.49000038559745 77.2559184512631 79.2889952526122 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 11 block -0.001 4.31280717872087 -0.001 2.49000038559745 79.2889952526122 ${zmax} units box region 11 block -0.001 4.31280717872087 -0.001 2.49000038559745 79.2889952526122 81.3220720539612 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 12 block -0.001 4.31280717872087 -0.001 2.49000038559745 81.3220720539612 ${zmax} units box region 12 block -0.001 4.31280717872087 -0.001 2.49000038559745 81.3220720539612 83.3551488553102 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 13 block -0.001 4.31280717872087 -0.001 2.49000038559745 83.3551488553102 ${zmax} units box region 13 block -0.001 4.31280717872087 -0.001 2.49000038559745 83.3551488553102 85.3882256566593 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 14 block -0.001 4.31280717872087 -0.001 2.49000038559745 85.3882256566593 ${zmax} units box region 14 block -0.001 4.31280717872087 -0.001 2.49000038559745 85.3882256566593 87.4213024580083 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 15 block -0.001 4.31280717872087 -0.001 2.49000038559745 87.4213024580083 ${zmax} units box region 15 block -0.001 4.31280717872087 -0.001 2.49000038559745 87.4213024580083 89.4543792593573 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 16 block -0.001 4.31280717872087 -0.001 2.49000038559745 89.4543792593573 ${zmax} units box region 16 block -0.001 4.31280717872087 -0.001 2.49000038559745 89.4543792593573 91.4874560607064 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 17 block -0.001 4.31280717872087 -0.001 2.49000038559745 91.4874560607064 ${zmax} units box region 17 block -0.001 4.31280717872087 -0.001 2.49000038559745 91.4874560607064 93.5205328620554 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 18 block -0.001 4.31280717872087 -0.001 2.49000038559745 93.5205328620554 ${zmax} units box region 18 block -0.001 4.31280717872087 -0.001 2.49000038559745 93.5205328620554 95.5536096634044 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 19 block -0.001 4.31280717872087 -0.001 2.49000038559745 95.5536096634044 ${zmax} units box region 19 block -0.001 4.31280717872087 -0.001 2.49000038559745 95.5536096634044 97.5866864647534 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 20 block -0.001 4.31280717872087 -0.001 2.49000038559745 97.5866864647534 ${zmax} units box region 20 block -0.001 4.31280717872087 -0.001 2.49000038559745 97.5866864647534 99.6197632661025 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 21 block -0.001 4.31280717872087 -0.001 2.49000038559745 99.6197632661025 ${zmax} units box region 21 block -0.001 4.31280717872087 -0.001 2.49000038559745 99.6197632661025 101.652840067452 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 22 block -0.001 4.31280717872087 -0.001 2.49000038559745 101.652840067452 ${zmax} units box region 22 block -0.001 4.31280717872087 -0.001 2.49000038559745 101.652840067452 103.685916868801 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 23 block -0.001 4.31280717872087 -0.001 2.49000038559745 103.685916868801 ${zmax} units box region 23 block -0.001 4.31280717872087 -0.001 2.49000038559745 103.685916868801 105.71899367015 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 24 block -0.001 4.31280717872087 -0.001 2.49000038559745 105.71899367015 ${zmax} units box region 24 block -0.001 4.31280717872087 -0.001 2.49000038559745 105.71899367015 107.752070471499 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 25 block -0.001 4.31280717872087 -0.001 2.49000038559745 107.752070471499 ${zmax} units box region 25 block -0.001 4.31280717872087 -0.001 2.49000038559745 107.752070471499 109.785147272848 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 26 block -0.001 4.31280717872087 -0.001 2.49000038559745 109.785147272848 ${zmax} units box region 26 block -0.001 4.31280717872087 -0.001 2.49000038559745 109.785147272848 111.818224074197 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 27 block -0.001 4.31280717872087 -0.001 2.49000038559745 111.818224074197 ${zmax} units box region 27 block -0.001 4.31280717872087 -0.001 2.49000038559745 111.818224074197 113.851300875546 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 28 block -0.001 4.31280717872087 -0.001 2.49000038559745 113.851300875546 ${zmax} units box region 28 block -0.001 4.31280717872087 -0.001 2.49000038559745 113.851300875546 115.884377676895 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)*2.03307680134903-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.03307680134903-0.001 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 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region 29 block -0.001 4.31280717872087 -0.001 2.49000038559745 115.884377676895 ${zmax} units box region 29 block -0.001 4.31280717872087 -0.001 2.49000038559745 115.884377676895 117.917454478244 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.03307680134903-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.03307680134903+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region stack_region block -0.001 4.31280717872087 -0.001 2.49000038559745 28.4620752188864 ${zmax} units box region stack_region block -0.001 4.31280717872087 -0.001 2.49000038559745 28.4620752188864 89.4563792593573 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.03307680134903-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.03307680134903+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.31280717872087 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.31280717872087 -0.001 2.49000038559745 ${zmin} ${zmax} units box region twin_region block -0.001 4.31280717872087 -0.001 2.49000038559745 30.4951520202355 ${zmax} units box region twin_region block -0.001 4.31280717872087 -0.001 2.49000038559745 30.4951520202355 87.4233024580083 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 4.31280717872087+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.31280717872087+0.001 0-0.001 2.49000038559745+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.31280717872087+0.001 0-0.001 2.49000038559745+0.001 0-0.001 117.918454478244+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