LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task kim_init EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 metal unit_conversion_mode #=== 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 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" | 4000 5 | rPhiData | "Double" | 6000 6 | densityData | "Double" | 8000 #=== 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 4.0687795192003255*${_u_distance} variable latparam_converted equal 4.0687795192003255*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 (4.0687795192003255*sqrt(6)/2)*${nlat_x} variable xdim equal (4.0687795192003255*sqrt(6)/2)*1 variable ydim equal (4.0687795192003255*sqrt(2)/2)*${nlat_y} variable ydim equal (4.0687795192003255*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.98321684896373*${ydim} variable Area equal 2*4.98321684896373*2.87706158917949 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.98321684896373*${_u_distance} variable xdim equal 4.98321684896373*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.87706158917949*${_u_distance} variable ydim equal 2.87706158917949*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (4.06877951920033/sqrt(3))*${nlat_z} variable zdim equal (4.06877951920033/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (4.06877951920033/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 4.06877951920033 Lattice spacing in x,y,z = 4.06878 4.06878 4.06878 # 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 1 block -0.001 4.98321684896373 -0.001 2.87706158917949 68.123217569823 ${zmax} units box region 1 block -0.001 4.98321684896373 -0.001 2.87706158917949 68.123217569823 70.4723285205065 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 2 block -0.001 4.98321684896373 -0.001 2.87706158917949 70.4723285205065 ${zmax} units box region 2 block -0.001 4.98321684896373 -0.001 2.87706158917949 70.4723285205065 72.82143947119 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 3 block -0.001 4.98321684896373 -0.001 2.87706158917949 72.82143947119 ${zmax} units box region 3 block -0.001 4.98321684896373 -0.001 2.87706158917949 72.82143947119 75.1705504218736 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 4 block -0.001 4.98321684896373 -0.001 2.87706158917949 75.1705504218736 ${zmax} units box region 4 block -0.001 4.98321684896373 -0.001 2.87706158917949 75.1705504218736 77.5196613725572 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 5 block -0.001 4.98321684896373 -0.001 2.87706158917949 77.5196613725572 ${zmax} units box region 5 block -0.001 4.98321684896373 -0.001 2.87706158917949 77.5196613725572 79.8687723232407 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 6 block -0.001 4.98321684896373 -0.001 2.87706158917949 79.8687723232407 ${zmax} units box region 6 block -0.001 4.98321684896373 -0.001 2.87706158917949 79.8687723232407 82.2178832739242 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 7 block -0.001 4.98321684896373 -0.001 2.87706158917949 82.2178832739242 ${zmax} units box region 7 block -0.001 4.98321684896373 -0.001 2.87706158917949 82.2178832739242 84.5669942246078 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 8 block -0.001 4.98321684896373 -0.001 2.87706158917949 84.5669942246078 ${zmax} units box region 8 block -0.001 4.98321684896373 -0.001 2.87706158917949 84.5669942246078 86.9161051752913 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 9 block -0.001 4.98321684896373 -0.001 2.87706158917949 86.9161051752913 ${zmax} units box region 9 block -0.001 4.98321684896373 -0.001 2.87706158917949 86.9161051752913 89.2652161259749 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 10 block -0.001 4.98321684896373 -0.001 2.87706158917949 89.2652161259749 ${zmax} units box region 10 block -0.001 4.98321684896373 -0.001 2.87706158917949 89.2652161259749 91.6143270766585 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 11 block -0.001 4.98321684896373 -0.001 2.87706158917949 91.6143270766585 ${zmax} units box region 11 block -0.001 4.98321684896373 -0.001 2.87706158917949 91.6143270766585 93.963438027342 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 12 block -0.001 4.98321684896373 -0.001 2.87706158917949 93.963438027342 ${zmax} units box region 12 block -0.001 4.98321684896373 -0.001 2.87706158917949 93.963438027342 96.3125489780255 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 13 block -0.001 4.98321684896373 -0.001 2.87706158917949 96.3125489780255 ${zmax} units box region 13 block -0.001 4.98321684896373 -0.001 2.87706158917949 96.3125489780255 98.6616599287091 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 14 block -0.001 4.98321684896373 -0.001 2.87706158917949 98.6616599287091 ${zmax} units box region 14 block -0.001 4.98321684896373 -0.001 2.87706158917949 98.6616599287091 101.010770879393 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 15 block -0.001 4.98321684896373 -0.001 2.87706158917949 101.010770879393 ${zmax} units box region 15 block -0.001 4.98321684896373 -0.001 2.87706158917949 101.010770879393 103.359881830076 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 16 block -0.001 4.98321684896373 -0.001 2.87706158917949 103.359881830076 ${zmax} units box region 16 block -0.001 4.98321684896373 -0.001 2.87706158917949 103.359881830076 105.70899278076 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 17 block -0.001 4.98321684896373 -0.001 2.87706158917949 105.70899278076 ${zmax} units box region 17 block -0.001 4.98321684896373 -0.001 2.87706158917949 105.70899278076 108.058103731443 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 18 block -0.001 4.98321684896373 -0.001 2.87706158917949 108.058103731443 ${zmax} units box region 18 block -0.001 4.98321684896373 -0.001 2.87706158917949 108.058103731443 110.407214682127 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 19 block -0.001 4.98321684896373 -0.001 2.87706158917949 110.407214682127 ${zmax} units box region 19 block -0.001 4.98321684896373 -0.001 2.87706158917949 110.407214682127 112.75632563281 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 20 block -0.001 4.98321684896373 -0.001 2.87706158917949 112.75632563281 ${zmax} units box region 20 block -0.001 4.98321684896373 -0.001 2.87706158917949 112.75632563281 115.105436583494 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 21 block -0.001 4.98321684896373 -0.001 2.87706158917949 115.105436583494 ${zmax} units box region 21 block -0.001 4.98321684896373 -0.001 2.87706158917949 115.105436583494 117.454547534178 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 22 block -0.001 4.98321684896373 -0.001 2.87706158917949 117.454547534178 ${zmax} units box region 22 block -0.001 4.98321684896373 -0.001 2.87706158917949 117.454547534178 119.803658484861 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 23 block -0.001 4.98321684896373 -0.001 2.87706158917949 119.803658484861 ${zmax} units box region 23 block -0.001 4.98321684896373 -0.001 2.87706158917949 119.803658484861 122.152769435545 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 24 block -0.001 4.98321684896373 -0.001 2.87706158917949 122.152769435545 ${zmax} units box region 24 block -0.001 4.98321684896373 -0.001 2.87706158917949 122.152769435545 124.501880386228 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 25 block -0.001 4.98321684896373 -0.001 2.87706158917949 124.501880386228 ${zmax} units box region 25 block -0.001 4.98321684896373 -0.001 2.87706158917949 124.501880386228 126.850991336912 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 26 block -0.001 4.98321684896373 -0.001 2.87706158917949 126.850991336912 ${zmax} units box region 26 block -0.001 4.98321684896373 -0.001 2.87706158917949 126.850991336912 129.200102287595 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 27 block -0.001 4.98321684896373 -0.001 2.87706158917949 129.200102287595 ${zmax} units box region 27 block -0.001 4.98321684896373 -0.001 2.87706158917949 129.200102287595 131.549213238279 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 28 block -0.001 4.98321684896373 -0.001 2.87706158917949 131.549213238279 ${zmax} units box region 28 block -0.001 4.98321684896373 -0.001 2.87706158917949 131.549213238279 133.898324188962 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)*2.34911095068355-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.34911095068355-0.001 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 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region 29 block -0.001 4.98321684896373 -0.001 2.87706158917949 133.898324188962 ${zmax} units box region 29 block -0.001 4.98321684896373 -0.001 2.87706158917949 133.898324188962 136.247435139646 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.34911095068355-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.34911095068355+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region stack_region block -0.001 4.98321684896373 -0.001 2.87706158917949 32.8865533095697 ${zmax} units box region stack_region block -0.001 4.98321684896373 -0.001 2.87706158917949 32.8865533095697 103.361881830076 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.34911095068355-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.34911095068355+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.98321684896373 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.98321684896373 -0.001 2.87706158917949 ${zmin} ${zmax} units box region twin_region block -0.001 4.98321684896373 -0.001 2.87706158917949 35.2356642602533 ${zmax} units box region twin_region block -0.001 4.98321684896373 -0.001 2.87706158917949 35.2356642602533 101.012770879393 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 4.98321684896373+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.98321684896373+0.001 0-0.001 2.87706158917949+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.98321684896373+0.001 0-0.001 2.87706158917949+0.001 0-0.001 136.248435139646+0.001 units box create_box 1 whole Created orthogonal box = (0 0 0) to (4.98322 2.87706 136.248) 1 by 1 by 1 MPI processor grid lattice fcc ${latparam_converted} orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 lattice fcc 4.06877951920033 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 Lattice spacing in x,y,z = 6.64429 5.75412 7.04733 create_atoms 1 region whole Created 92 atoms create_atoms CPU = 0.00141597 secs # Define the interatomic potentials kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 pair_coeff * * Au #=== END kim_interactions ==================================== mass * 1.0 # Rigid holding settings for each layer as a group variable i loop ${ntwin_layers} variable i loop 29 label start_of_loop_group group ${i} region ${i} group 1 region ${i} group 1 region 1 2 atoms in group 1 next i jump SELF start_of_loop_group group ${i} region ${i} group 2 region ${i} group 2 region 2 1 atoms in group 2 next i jump SELF start_of_loop_group group ${i} region ${i} group 3 region ${i} group 3 region 3 1 atoms in group 3 next i jump SELF start_of_loop_group group ${i} region ${i} group 4 region ${i} group 4 region 4 1 atoms in group 4 next i jump SELF start_of_loop_group group ${i} region ${i} group 5 region ${i} group 5 region 5 1 atoms in group 5 next i jump SELF start_of_loop_group group ${i} region ${i} group 6 region ${i} group 6 region 6 1 atoms in group 6 next i jump SELF start_of_loop_group group ${i} region ${i} group 7 region ${i} group 7 region 7 1 atoms in group 7 next i jump SELF start_of_loop_group group ${i} region ${i} group 8 region ${i} group 8 region 8 2 atoms in group 8 next i jump SELF start_of_loop_group group ${i} region ${i} group 9 region ${i} group 9 region 9 2 atoms in group 9 next i jump SELF start_of_loop_group group ${i} region ${i} group 10 region ${i} group 10 region 10 1 atoms in group 10 next i jump SELF start_of_loop_group group ${i} region ${i} group 11 region ${i} group 11 region 11 2 atoms in group 11 next i jump SELF start_of_loop_group group ${i} region ${i} group 12 region ${i} group 12 region 12 2 atoms in group 12 next i jump SELF start_of_loop_group group ${i} region ${i} group 13 region ${i} group 13 region 13 1 atoms in group 13 next i jump SELF start_of_loop_group group ${i} region ${i} group 14 region ${i} group 14 region 14 2 atoms in group 14 next i jump SELF start_of_loop_group group ${i} region ${i} group 15 region ${i} group 15 region 15 2 atoms in group 15 next i jump SELF start_of_loop_group group ${i} region ${i} group 16 region ${i} group 16 region 16 1 atoms in group 16 next i jump SELF start_of_loop_group group ${i} region ${i} group 17 region ${i} group 17 region 17 2 atoms in group 17 next i jump SELF start_of_loop_group group ${i} region ${i} group 18 region ${i} group 18 region 18 2 atoms in group 18 next i jump SELF start_of_loop_group group ${i} region ${i} group 19 region ${i} group 19 region 19 1 atoms in group 19 next i jump SELF start_of_loop_group group ${i} region ${i} group 20 region ${i} group 20 region 20 2 atoms in group 20 next i jump SELF start_of_loop_group group ${i} region ${i} group 21 region ${i} group 21 region 21 2 atoms in group 21 next i jump SELF start_of_loop_group group ${i} region ${i} group 22 region ${i} group 22 region 22 1 atoms in group 22 next i jump SELF start_of_loop_group group ${i} region ${i} group 23 region ${i} group 23 region 23 1 atoms in group 23 next i jump SELF start_of_loop_group group ${i} region ${i} group 24 region ${i} group 24 region 24 1 atoms in group 24 next i jump SELF start_of_loop_group group ${i} region ${i} group 25 region ${i} group 25 region 25 1 atoms in group 25 next i jump SELF start_of_loop_group group ${i} region ${i} group 26 region ${i} group 26 region 26 1 atoms in group 26 next i jump SELF start_of_loop_group group ${i} region ${i} group 27 region ${i} group 27 region 27 1 atoms in group 27 next i jump SELF start_of_loop_group group ${i} region ${i} group 28 region ${i} group 28 region 28 2 atoms in group 28 next i jump SELF start_of_loop_group group ${i} region ${i} group 29 region ${i} group 29 region 29 2 atoms in group 29 next i jump SELF start_of_loop_group variable i delete # Rigid holding settings for the stacking fault group group stack_group region stack_region 46 atoms in group stack_group # Rigid holding settings for the twinning fault group group twin_group region twin_region 44 atoms in group twin_group # Variables used to rescale the energy and stress so that the quantities # in the thermo output are in the original metal units (eV and bars) # even if we're running with a Simulator Model that uses different units variable pe_metal equal "c_thermo_pe/v__u_energy" variable press_metal equal "c_thermo_press/v__u_pressure" variable pxx_metal equal pxx/${_u_pressure} variable pxx_metal equal pxx/1 variable pyy_metal equal pyy/${_u_pressure} variable pyy_metal equal pyy/1 variable pzz_metal equal pzz/${_u_pressure} variable pzz_metal equal pzz/1 variable temp_metal equal temp/${_u_temperature} variable temp_metal equal temp/1 # Compute initial energy and output thermo 100 thermo_style custom step v_pe_metal press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal temp v_temp_metal #dump config all atom 1000 dump.Stack # Perform initial relaxation reset_timestep 0 fix 1 all box/relax x 0.0 y 0.0 z 0.0 vmax 0.01 min_style cg minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 2 1 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.401 | 4.401 | 4.401 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 0 -318.74191 -68610.538 -68610.538 -69247.703 -71297.724 -65286.186 0 0 100 -334.97829 -3475.7776 -3475.7776 -59.94303 -9051.1853 -1316.2046 0 0 200 -342.65761 3404.1468 3404.1468 -3897.3129 4350.2982 9759.4552 0 0 300 -346.61258 6524.0881 6524.0881 10844.544 14195.549 -5467.8281 0 0 400 -349.20572 -899.63659 -899.63659 -954.7039 -1209.5096 -534.69623 0 0 500 -350.05019 -27.533689 -27.533689 -59.16734 -152.54661 129.11289 0 0 600 -351.75297 1224.9456 1224.9456 104.47736 1919.5062 1650.8533 0 0 700 -352.88988 331.0443 331.0443 287.19587 630.42002 75.516995 0 0 800 -353.68244 1256.884 1256.884 -573.64857 1404.8245 2939.4761 0 0 900 -355.74728 -1125.2505 -1125.2505 -1264.6616 -1549.6844 -561.40531 0 0 1000 -356.87371 389.67516 389.67516 785.16007 112.53564 271.32976 0 0 1100 -357.85019 -90.473554 -90.473554 -387.04875 756.84461 -641.21652 0 0 1200 -358.21231 -544.90264 -544.90264 59.615997 -1371.3735 -322.95044 0 0 1300 -358.32357 -2378.296 -2378.296 -1246.2098 -4234.4472 -1654.2311 0 0 1400 -358.67136 167.2693 167.2693 1130.546 -13.11688 -615.62117 0 0 1500 -358.85939 1438.4222 1438.4222 2212.8051 1116.2936 986.16802 0 0 1600 -358.91086 374.87963 374.87963 883.37773 -173.94939 415.21057 0 0 1700 -358.95423 86.448612 86.448612 -38.594439 -91.861463 389.80174 0 0 1800 -358.98281 474.32758 474.32758 189.6112 614.43561 618.93595 0 0 1900 -359.02741 -405.42351 -405.42351 -122.64142 -390.69297 -702.93613 0 0 2000 -359.06179 -101.30021 -101.30021 131.11548 -120.47279 -314.54333 0 0 2100 -359.1122 -456.63331 -456.63331 -598.95977 -391.25045 -379.6897 0 0 2200 -359.12883 -282.27306 -282.27306 -362.05913 -419.9532 -64.806843 0 0 2300 -359.14013 -45.013897 -45.013897 -135.26483 -103.97316 104.1963 0 0 2400 -359.1446 -60.503903 -60.503903 27.91063 -2.608889 -206.81345 0 0 2500 -359.15546 -180.18985 -180.18985 -8.3749094 -313.07489 -219.11973 0 0 2600 -359.15967 -32.646697 -32.646697 -87.754795 59.801426 -69.986722 0 0 2700 -359.16133 -12.355699 -12.355699 -9.4365984 -32.663874 5.0333745 0 0 2733 -359.16148 3.1710157 3.1710157 -3.7123219 7.0938551 6.1315139 0 0 Loop time of 2.49088 on 1 procs for 2733 steps with 92 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -318.741908403 -359.16148032 -359.16148032 Force two-norm initial, final = 145.137 0.016328 Force max component initial, final = 86.9272 0.00741444 Final line search alpha, max atom move = 3.05176e-05 2.26271e-07 Iterations, force evaluations = 2733 5421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 62.86 Neigh | 0.52197 | 0.52197 | 0.52197 | 0.0 | 20.96 Comm | 0.1676 | 0.1676 | 0.1676 | 0.0 | 6.73 Output | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2348 | | | 9.43 Nlocal: 92 ave 92 max 92 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2501 ave 2501 max 2501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8604 ave 8604 max 8604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8604 Ave neighs/atom = 93.5217 Neighbor list builds = 1696 Dangerous builds = 841 # Twin top N_Twin_Layers variable twin_move equal -(1.0*${latparam_converted}/sqrt(6)) variable twin_move equal -(1.0*4.06877951920033/sqrt(6)) variable i loop 29 label start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 1*${twin_move} variable k equal 1*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 1 move ${k} 0.0 0.0 units box displace_atoms 1 move -1.66107228298791 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 2*${twin_move} variable k equal 2*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 2 move ${k} 0.0 0.0 units box displace_atoms 2 move -3.32214456597582 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 3*${twin_move} variable k equal 3*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 3 move ${k} 0.0 0.0 units box displace_atoms 3 move -4.98321684896373 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 4*${twin_move} variable k equal 4*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 4 move ${k} 0.0 0.0 units box displace_atoms 4 move -6.64428913195164 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 5*${twin_move} variable k equal 5*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 5 move ${k} 0.0 0.0 units box displace_atoms 5 move -8.30536141493955 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 6*${twin_move} variable k equal 6*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 6 move ${k} 0.0 0.0 units box displace_atoms 6 move -9.96643369792746 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 7*${twin_move} variable k equal 7*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 7 move ${k} 0.0 0.0 units box displace_atoms 7 move -11.6275059809154 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 8*${twin_move} variable k equal 8*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 8 move ${k} 0.0 0.0 units box displace_atoms 8 move -13.2885782639033 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 9*${twin_move} variable k equal 9*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 9 move ${k} 0.0 0.0 units box displace_atoms 9 move -14.9496505468912 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 10*${twin_move} variable k equal 10*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 10 move ${k} 0.0 0.0 units box displace_atoms 10 move -16.6107228298791 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 11*${twin_move} variable k equal 11*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 11 move ${k} 0.0 0.0 units box displace_atoms 11 move -18.271795112867 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 12*${twin_move} variable k equal 12*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 12 move ${k} 0.0 0.0 units box displace_atoms 12 move -19.9328673958549 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 13*${twin_move} variable k equal 13*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 13 move ${k} 0.0 0.0 units box displace_atoms 13 move -21.5939396788428 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 14*${twin_move} variable k equal 14*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 14 move ${k} 0.0 0.0 units box displace_atoms 14 move -23.2550119618307 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 15*${twin_move} variable k equal 15*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 15 move ${k} 0.0 0.0 units box displace_atoms 15 move -24.9160842448187 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 16*${twin_move} variable k equal 16*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 16 move ${k} 0.0 0.0 units box displace_atoms 16 move -26.5771565278066 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 17*${twin_move} variable k equal 17*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 17 move ${k} 0.0 0.0 units box displace_atoms 17 move -28.2382288107945 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 18*${twin_move} variable k equal 18*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 18 move ${k} 0.0 0.0 units box displace_atoms 18 move -29.8993010937824 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 19*${twin_move} variable k equal 19*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 19 move ${k} 0.0 0.0 units box displace_atoms 19 move -31.5603733767703 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 20*${twin_move} variable k equal 20*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 20 move ${k} 0.0 0.0 units box displace_atoms 20 move -33.2214456597582 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 21*${twin_move} variable k equal 21*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 21 move ${k} 0.0 0.0 units box displace_atoms 21 move -34.8825179427461 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 22*${twin_move} variable k equal 22*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 22 move ${k} 0.0 0.0 units box displace_atoms 22 move -36.543590225734 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 23*${twin_move} variable k equal 23*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 23 move ${k} 0.0 0.0 units box displace_atoms 23 move -38.2046625087219 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 24*${twin_move} variable k equal 24*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 24 move ${k} 0.0 0.0 units box displace_atoms 24 move -39.8657347917098 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 25*${twin_move} variable k equal 25*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 25 move ${k} 0.0 0.0 units box displace_atoms 25 move -41.5268070746978 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 26*${twin_move} variable k equal 26*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 26 move ${k} 0.0 0.0 units box displace_atoms 26 move -43.1878793576857 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 27*${twin_move} variable k equal 27*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 27 move ${k} 0.0 0.0 units box displace_atoms 27 move -44.8489516406736 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 28*${twin_move} variable k equal 28*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 28 move ${k} 0.0 0.0 units box displace_atoms 28 move -46.5100239236615 0.0 0.0 units box next i jump SELF start_of_loop_twin variable k equal ${i}*${twin_move} variable k equal 29*${twin_move} variable k equal 29*-1.66107228298791 displace_atoms ${i} move ${k} 0.0 0.0 units box displace_atoms 29 move ${k} 0.0 0.0 units box displace_atoms 29 move -48.1710962066494 0.0 0.0 units box next i jump SELF start_of_loop_twin variable i delete variable k delete minimize 1e-25 1e-25 100000 100000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) ERROR: KIM Compute returned error (src/KIM/pair_kim.cpp:233) Last command: minimize 1e-25 1e-25 100000 100000