LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # The units we assume we'll use. The kim-lammps-preprocessor # may swap this line out if running against a Simulator Model # whose units are not 'metal' units metal # Variables that can be adjusted by kim-lammps-preprocessor # to switch unit sets for Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 dimension 3 # This line may be swapped out by kim-lammps-preprocessor if # running against a Simulator Model whose atom_style is not # 'atomic' atom_style atomic boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.850738465785981*${_u_distance} variable latparam_converted equal 3.850738465785981*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 (3.850738465785981*sqrt(6)/2)*${nlat_x} variable xdim equal (3.850738465785981*sqrt(6)/2)*1 variable ydim equal (3.850738465785981*sqrt(2)/2)*${nlat_y} variable ydim equal (3.850738465785981*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.7161721870417*${ydim} variable Area equal 2*4.7161721870417*2.72288328173315 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.7161721870417*${_u_distance} variable xdim equal 4.7161721870417*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.72288328173315*${_u_distance} variable ydim equal 2.72288328173315*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.85073846578598/sqrt(3))*${nlat_z} variable zdim equal (3.85073846578598/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.85073846578598/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.85073846578598 Lattice spacing in x,y,z = 3.85074 3.85074 3.85074 # 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 1 block -0.001 4.7161721870417 -0.001 2.72288328173315 64.472521804211 ${zmax} units box region 1 block -0.001 4.7161721870417 -0.001 2.72288328173315 64.472521804211 66.6957466940114 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 2 block -0.001 4.7161721870417 -0.001 2.72288328173315 66.6957466940114 ${zmax} units box region 2 block -0.001 4.7161721870417 -0.001 2.72288328173315 66.6957466940114 68.9189715838118 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 3 block -0.001 4.7161721870417 -0.001 2.72288328173315 68.9189715838118 ${zmax} units box region 3 block -0.001 4.7161721870417 -0.001 2.72288328173315 68.9189715838118 71.1421964736122 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 4 block -0.001 4.7161721870417 -0.001 2.72288328173315 71.1421964736122 ${zmax} units box region 4 block -0.001 4.7161721870417 -0.001 2.72288328173315 71.1421964736122 73.3654213634125 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 5 block -0.001 4.7161721870417 -0.001 2.72288328173315 73.3654213634125 ${zmax} units box region 5 block -0.001 4.7161721870417 -0.001 2.72288328173315 73.3654213634125 75.5886462532129 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 6 block -0.001 4.7161721870417 -0.001 2.72288328173315 75.5886462532129 ${zmax} units box region 6 block -0.001 4.7161721870417 -0.001 2.72288328173315 75.5886462532129 77.8118711430133 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 7 block -0.001 4.7161721870417 -0.001 2.72288328173315 77.8118711430133 ${zmax} units box region 7 block -0.001 4.7161721870417 -0.001 2.72288328173315 77.8118711430133 80.0350960328137 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 8 block -0.001 4.7161721870417 -0.001 2.72288328173315 80.0350960328137 ${zmax} units box region 8 block -0.001 4.7161721870417 -0.001 2.72288328173315 80.0350960328137 82.2583209226141 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 9 block -0.001 4.7161721870417 -0.001 2.72288328173315 82.2583209226141 ${zmax} units box region 9 block -0.001 4.7161721870417 -0.001 2.72288328173315 82.2583209226141 84.4815458124144 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 10 block -0.001 4.7161721870417 -0.001 2.72288328173315 84.4815458124144 ${zmax} units box region 10 block -0.001 4.7161721870417 -0.001 2.72288328173315 84.4815458124144 86.7047707022148 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 11 block -0.001 4.7161721870417 -0.001 2.72288328173315 86.7047707022148 ${zmax} units box region 11 block -0.001 4.7161721870417 -0.001 2.72288328173315 86.7047707022148 88.9279955920152 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 12 block -0.001 4.7161721870417 -0.001 2.72288328173315 88.9279955920152 ${zmax} units box region 12 block -0.001 4.7161721870417 -0.001 2.72288328173315 88.9279955920152 91.1512204818156 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 13 block -0.001 4.7161721870417 -0.001 2.72288328173315 91.1512204818156 ${zmax} units box region 13 block -0.001 4.7161721870417 -0.001 2.72288328173315 91.1512204818156 93.374445371616 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 14 block -0.001 4.7161721870417 -0.001 2.72288328173315 93.374445371616 ${zmax} units box region 14 block -0.001 4.7161721870417 -0.001 2.72288328173315 93.374445371616 95.5976702614163 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 15 block -0.001 4.7161721870417 -0.001 2.72288328173315 95.5976702614163 ${zmax} units box region 15 block -0.001 4.7161721870417 -0.001 2.72288328173315 95.5976702614163 97.8208951512167 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 16 block -0.001 4.7161721870417 -0.001 2.72288328173315 97.8208951512167 ${zmax} units box region 16 block -0.001 4.7161721870417 -0.001 2.72288328173315 97.8208951512167 100.044120041017 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 17 block -0.001 4.7161721870417 -0.001 2.72288328173315 100.044120041017 ${zmax} units box region 17 block -0.001 4.7161721870417 -0.001 2.72288328173315 100.044120041017 102.267344930817 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 18 block -0.001 4.7161721870417 -0.001 2.72288328173315 102.267344930817 ${zmax} units box region 18 block -0.001 4.7161721870417 -0.001 2.72288328173315 102.267344930817 104.490569820618 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 19 block -0.001 4.7161721870417 -0.001 2.72288328173315 104.490569820618 ${zmax} units box region 19 block -0.001 4.7161721870417 -0.001 2.72288328173315 104.490569820618 106.713794710418 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 20 block -0.001 4.7161721870417 -0.001 2.72288328173315 106.713794710418 ${zmax} units box region 20 block -0.001 4.7161721870417 -0.001 2.72288328173315 106.713794710418 108.937019600219 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 21 block -0.001 4.7161721870417 -0.001 2.72288328173315 108.937019600219 ${zmax} units box region 21 block -0.001 4.7161721870417 -0.001 2.72288328173315 108.937019600219 111.160244490019 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 22 block -0.001 4.7161721870417 -0.001 2.72288328173315 111.160244490019 ${zmax} units box region 22 block -0.001 4.7161721870417 -0.001 2.72288328173315 111.160244490019 113.383469379819 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 23 block -0.001 4.7161721870417 -0.001 2.72288328173315 113.383469379819 ${zmax} units box region 23 block -0.001 4.7161721870417 -0.001 2.72288328173315 113.383469379819 115.60669426962 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 24 block -0.001 4.7161721870417 -0.001 2.72288328173315 115.60669426962 ${zmax} units box region 24 block -0.001 4.7161721870417 -0.001 2.72288328173315 115.60669426962 117.82991915942 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 25 block -0.001 4.7161721870417 -0.001 2.72288328173315 117.82991915942 ${zmax} units box region 25 block -0.001 4.7161721870417 -0.001 2.72288328173315 117.82991915942 120.053144049221 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 26 block -0.001 4.7161721870417 -0.001 2.72288328173315 120.053144049221 ${zmax} units box region 26 block -0.001 4.7161721870417 -0.001 2.72288328173315 120.053144049221 122.276368939021 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 27 block -0.001 4.7161721870417 -0.001 2.72288328173315 122.276368939021 ${zmax} units box region 27 block -0.001 4.7161721870417 -0.001 2.72288328173315 122.276368939021 124.499593828821 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 28 block -0.001 4.7161721870417 -0.001 2.72288328173315 124.499593828821 ${zmax} units box region 28 block -0.001 4.7161721870417 -0.001 2.72288328173315 124.499593828821 126.722818718622 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)*2.22322488980038-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.22322488980038-0.001 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 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region 29 block -0.001 4.7161721870417 -0.001 2.72288328173315 126.722818718622 ${zmax} units box region 29 block -0.001 4.7161721870417 -0.001 2.72288328173315 126.722818718622 128.946043608422 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.22322488980038-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.22322488980038+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region stack_region block -0.001 4.7161721870417 -0.001 2.72288328173315 31.1241484572053 ${zmax} units box region stack_region block -0.001 4.7161721870417 -0.001 2.72288328173315 31.1241484572053 97.8228951512167 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.22322488980038-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.22322488980038+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.7161721870417 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.7161721870417 -0.001 2.72288328173315 ${zmin} ${zmax} units box region twin_region block -0.001 4.7161721870417 -0.001 2.72288328173315 33.3473733470057 ${zmax} units box region twin_region block -0.001 4.7161721870417 -0.001 2.72288328173315 33.3473733470057 95.5996702614163 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 4.7161721870417+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.7161721870417+0.001 0-0.001 2.72288328173315+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.7161721870417+0.001 0-0.001 2.72288328173315+0.001 0-0.001 128.947043608422+0.001 units box create_box 1 whole Created orthogonal box = (0 0 0) to (4.71617 2.72288 128.947) 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 3.85073846578598 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 Lattice spacing in x,y,z = 6.28823 5.44577 6.66967 create_atoms 1 region whole Created 116 atoms create_atoms CPU = 0.000731945 secs # Define the interatomic potentials pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Xe 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 2 atoms in group 2 next i jump SELF start_of_loop_group group ${i} region ${i} group 3 region ${i} group 3 region 3 2 atoms in group 3 next i jump SELF start_of_loop_group group ${i} region ${i} group 4 region ${i} group 4 region 4 2 atoms in group 4 next i jump SELF start_of_loop_group group ${i} region ${i} group 5 region ${i} group 5 region 5 2 atoms in group 5 next i jump SELF start_of_loop_group group ${i} region ${i} group 6 region ${i} group 6 region 6 2 atoms in group 6 next i jump SELF start_of_loop_group group ${i} region ${i} group 7 region ${i} group 7 region 7 2 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 2 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 2 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 2 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 2 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 2 atoms in group 22 next i jump SELF start_of_loop_group group ${i} region ${i} group 23 region ${i} group 23 region 23 2 atoms in group 23 next i jump SELF start_of_loop_group group ${i} region ${i} group 24 region ${i} group 24 region 24 2 atoms in group 24 next i jump SELF start_of_loop_group group ${i} region ${i} group 25 region ${i} group 25 region 25 2 atoms in group 25 next i jump SELF start_of_loop_group group ${i} region ${i} group 26 region ${i} group 26 region 26 2 atoms in group 26 next i jump SELF start_of_loop_group group ${i} region ${i} group 27 region ${i} group 27 region 27 2 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 ${i} group 29 region 29 2 atoms in group 29 next i jump SELF start_of_loop_group variable i delete # Rigid holding settings for the stacking fault group group stack_group region stack_region 62 atoms in group stack_group # Rigid holding settings for the twinning fault group group twin_group region twin_region 58 atoms in group twin_group # Variables used to rescale the energy and stress so that the quantities # in the thermo output are in the original metal units (eV and bars) # even if we're running with a Simulator Model that uses different units variable pe_metal equal "c_thermo_pe/v__u_energy" variable press_metal equal "c_thermo_press/v__u_pressure" variable pxx_metal equal pxx/${_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:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 1 1 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard ERROR on proc 0: Neighbor list overflow, boost neigh_modify one (src/npair_full_bin_atomonly.cpp:90) Last command: minimize 1e-25 1e-25 10000 10000