LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) 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 ${neigh_skin} bin neighbor 2 bin # Atom definition variable latparam_converted equal 3.521521747112274*${_u_distance} variable latparam_converted equal 3.521521747112274*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 (3.521521747112274*sqrt(6)/2)*${nlat_x} variable xdim equal (3.521521747112274*sqrt(6)/2)*1 variable ydim equal (3.521521747112274*sqrt(2)/2)*${nlat_y} variable ydim equal (3.521521747112274*sqrt(2)/2)*1 # Area of the stacking fault plane in Angstrom^2 variable Area equal 2*${xdim}*${ydim} variable Area equal 2*4.31296569926971*${ydim} variable Area equal 2*4.31296569926971*2.49009190747899 # Now convert xdim and ydim to the active unit set and do z direction variable xdim equal ${xdim}*${_u_distance} variable xdim equal 4.31296569926971*${_u_distance} variable xdim equal 4.31296569926971*1 variable ydim equal ${ydim}*${_u_distance} variable ydim equal 2.49009190747899*${_u_distance} variable ydim equal 2.49009190747899*1 variable zdim equal (${latparam_converted}/sqrt(3))*${nlat_z} variable zdim equal (3.52152174711227/sqrt(3))*${nlat_z} variable zdim equal (3.52152174711227/sqrt(3))*58 variable layer_z equal (${latparam_converted}/sqrt(3)) variable layer_z equal (3.52152174711227/sqrt(3)) # Geometry definition lattice fcc ${latparam_converted} lattice fcc 3.52152174711227 Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 # 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 30*${layer_z}-0.001 variable zmax equal 30*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 1 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 1 block -0.001 4.31296569926971 -0.001 2.49009190747899 58.9603943309193 ${zmax} units box region 1 block -0.001 4.31296569926971 -0.001 2.49009190747899 58.9603943309193 60.9935458595717 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 31*${layer_z}-0.001 variable zmax equal 31*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 2 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 2 block -0.001 4.31296569926971 -0.001 2.49009190747899 60.9935458595717 ${zmax} units box region 2 block -0.001 4.31296569926971 -0.001 2.49009190747899 60.9935458595717 63.0266973882241 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 32*${layer_z}-0.001 variable zmax equal 32*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 3 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 3 block -0.001 4.31296569926971 -0.001 2.49009190747899 63.0266973882241 ${zmax} units box region 3 block -0.001 4.31296569926971 -0.001 2.49009190747899 63.0266973882241 65.0598489168765 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 33*${layer_z}-0.001 variable zmax equal 33*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 4 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 4 block -0.001 4.31296569926971 -0.001 2.49009190747899 65.0598489168765 ${zmax} units box region 4 block -0.001 4.31296569926971 -0.001 2.49009190747899 65.0598489168765 67.0930004455289 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 34*${layer_z}-0.001 variable zmax equal 34*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 5 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 5 block -0.001 4.31296569926971 -0.001 2.49009190747899 67.0930004455289 ${zmax} units box region 5 block -0.001 4.31296569926971 -0.001 2.49009190747899 67.0930004455289 69.1261519741813 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 35*${layer_z}-0.001 variable zmax equal 35*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 6 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 6 block -0.001 4.31296569926971 -0.001 2.49009190747899 69.1261519741813 ${zmax} units box region 6 block -0.001 4.31296569926971 -0.001 2.49009190747899 69.1261519741813 71.1593035028337 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 36*${layer_z}-0.001 variable zmax equal 36*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 7 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 7 block -0.001 4.31296569926971 -0.001 2.49009190747899 71.1593035028337 ${zmax} units box region 7 block -0.001 4.31296569926971 -0.001 2.49009190747899 71.1593035028337 73.192455031486 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 37*${layer_z}-0.001 variable zmax equal 37*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 8 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 8 block -0.001 4.31296569926971 -0.001 2.49009190747899 73.192455031486 ${zmax} units box region 8 block -0.001 4.31296569926971 -0.001 2.49009190747899 73.192455031486 75.2256065601384 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 38*${layer_z}-0.001 variable zmax equal 38*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 9 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 9 block -0.001 4.31296569926971 -0.001 2.49009190747899 75.2256065601384 ${zmax} units box region 9 block -0.001 4.31296569926971 -0.001 2.49009190747899 75.2256065601384 77.2587580887908 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 39*${layer_z}-0.001 variable zmax equal 39*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 10 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 10 block -0.001 4.31296569926971 -0.001 2.49009190747899 77.2587580887908 ${zmax} units box region 10 block -0.001 4.31296569926971 -0.001 2.49009190747899 77.2587580887908 79.2919096174432 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 40*${layer_z}-0.001 variable zmax equal 40*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 11 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 11 block -0.001 4.31296569926971 -0.001 2.49009190747899 79.2919096174432 ${zmax} units box region 11 block -0.001 4.31296569926971 -0.001 2.49009190747899 79.2919096174432 81.3250611460956 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 41*${layer_z}-0.001 variable zmax equal 41*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 12 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 12 block -0.001 4.31296569926971 -0.001 2.49009190747899 81.3250611460956 ${zmax} units box region 12 block -0.001 4.31296569926971 -0.001 2.49009190747899 81.3250611460956 83.358212674748 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 42*${layer_z}-0.001 variable zmax equal 42*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 13 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 13 block -0.001 4.31296569926971 -0.001 2.49009190747899 83.358212674748 ${zmax} units box region 13 block -0.001 4.31296569926971 -0.001 2.49009190747899 83.358212674748 85.3913642034004 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 43*${layer_z}-0.001 variable zmax equal 43*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 14 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 14 block -0.001 4.31296569926971 -0.001 2.49009190747899 85.3913642034004 ${zmax} units box region 14 block -0.001 4.31296569926971 -0.001 2.49009190747899 85.3913642034004 87.4245157320528 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 44*${layer_z}-0.001 variable zmax equal 44*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 15 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 15 block -0.001 4.31296569926971 -0.001 2.49009190747899 87.4245157320528 ${zmax} units box region 15 block -0.001 4.31296569926971 -0.001 2.49009190747899 87.4245157320528 89.4576672607052 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 45*${layer_z}-0.001 variable zmax equal 45*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 16 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 16 block -0.001 4.31296569926971 -0.001 2.49009190747899 89.4576672607052 ${zmax} units box region 16 block -0.001 4.31296569926971 -0.001 2.49009190747899 89.4576672607052 91.4908187893575 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 46*${layer_z}-0.001 variable zmax equal 46*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 17 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 17 block -0.001 4.31296569926971 -0.001 2.49009190747899 91.4908187893575 ${zmax} units box region 17 block -0.001 4.31296569926971 -0.001 2.49009190747899 91.4908187893575 93.5239703180099 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 47*${layer_z}-0.001 variable zmax equal 47*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 18 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 18 block -0.001 4.31296569926971 -0.001 2.49009190747899 93.5239703180099 ${zmax} units box region 18 block -0.001 4.31296569926971 -0.001 2.49009190747899 93.5239703180099 95.5571218466623 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 48*${layer_z}-0.001 variable zmax equal 48*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 19 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 19 block -0.001 4.31296569926971 -0.001 2.49009190747899 95.5571218466623 ${zmax} units box region 19 block -0.001 4.31296569926971 -0.001 2.49009190747899 95.5571218466623 97.5902733753147 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 49*${layer_z}-0.001 variable zmax equal 49*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 20 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 20 block -0.001 4.31296569926971 -0.001 2.49009190747899 97.5902733753147 ${zmax} units box region 20 block -0.001 4.31296569926971 -0.001 2.49009190747899 97.5902733753147 99.6234249039671 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 50*${layer_z}-0.001 variable zmax equal 50*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 21 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 21 block -0.001 4.31296569926971 -0.001 2.49009190747899 99.6234249039671 ${zmax} units box region 21 block -0.001 4.31296569926971 -0.001 2.49009190747899 99.6234249039671 101.65657643262 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 51*${layer_z}-0.001 variable zmax equal 51*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 22 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 22 block -0.001 4.31296569926971 -0.001 2.49009190747899 101.65657643262 ${zmax} units box region 22 block -0.001 4.31296569926971 -0.001 2.49009190747899 101.65657643262 103.689727961272 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 52*${layer_z}-0.001 variable zmax equal 52*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 23 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 23 block -0.001 4.31296569926971 -0.001 2.49009190747899 103.689727961272 ${zmax} units box region 23 block -0.001 4.31296569926971 -0.001 2.49009190747899 103.689727961272 105.722879489924 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 53*${layer_z}-0.001 variable zmax equal 53*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 24 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 24 block -0.001 4.31296569926971 -0.001 2.49009190747899 105.722879489924 ${zmax} units box region 24 block -0.001 4.31296569926971 -0.001 2.49009190747899 105.722879489924 107.756031018577 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 54*${layer_z}-0.001 variable zmax equal 54*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 25 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 25 block -0.001 4.31296569926971 -0.001 2.49009190747899 107.756031018577 ${zmax} units box region 25 block -0.001 4.31296569926971 -0.001 2.49009190747899 107.756031018577 109.789182547229 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 55*${layer_z}-0.001 variable zmax equal 55*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 26 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 26 block -0.001 4.31296569926971 -0.001 2.49009190747899 109.789182547229 ${zmax} units box region 26 block -0.001 4.31296569926971 -0.001 2.49009190747899 109.789182547229 111.822334075881 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 56*${layer_z}-0.001 variable zmax equal 56*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 27 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 27 block -0.001 4.31296569926971 -0.001 2.49009190747899 111.822334075881 ${zmax} units box region 27 block -0.001 4.31296569926971 -0.001 2.49009190747899 111.822334075881 113.855485604534 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 57*${layer_z}-0.001 variable zmax equal 57*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 28 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 28 block -0.001 4.31296569926971 -0.001 2.49009190747899 113.855485604534 ${zmax} units box region 28 block -0.001 4.31296569926971 -0.001 2.49009190747899 113.855485604534 115.888637133186 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)*2.03315152865239-0.001 variable zmax equal ${j}*${layer_z}-0.001 variable zmax equal 58*${layer_z}-0.001 variable zmax equal 58*2.03315152865239-0.001 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 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region 29 block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region 29 block -0.001 4.31296569926971 -0.001 2.49009190747899 115.888637133186 ${zmax} units box region 29 block -0.001 4.31296569926971 -0.001 2.49009190747899 115.888637133186 117.921788661839 units box next i jump SELF start_of_loop_region variable i delete variable j delete # Declare group for the rigid blocks for intrinsic stacking fault variable zmin equal (15-1.0)*${layer_z}-0.001 variable zmin equal (15-1.0)*2.03315152865239-0.001 variable zmax equal (45-1.0)*${layer_z}+0.001 variable zmax equal (45-1.0)*2.03315152865239+0.001 region stack_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region stack_region block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region stack_region block -0.001 4.31296569926971 -0.001 2.49009190747899 28.4631214011335 ${zmax} units box region stack_region block -0.001 4.31296569926971 -0.001 2.49009190747899 28.4631214011335 89.4596672607052 units box # Declare group for the rigid blocks for the extrisic stacking fault variable zmin equal (16-1.0)*${layer_z}-0.001 variable zmin equal (16-1.0)*2.03315152865239-0.001 variable zmax equal (44-1.0)*${layer_z}+0.001 variable zmax equal (44-1.0)*2.03315152865239+0.001 region twin_region block -0.001 ${xdim} -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.31296569926971 -0.001 ${ydim} ${zmin} ${zmax} units box region twin_region block -0.001 4.31296569926971 -0.001 2.49009190747899 ${zmin} ${zmax} units box region twin_region block -0.001 4.31296569926971 -0.001 2.49009190747899 30.4962729297858 ${zmax} units box region twin_region block -0.001 4.31296569926971 -0.001 2.49009190747899 30.4962729297858 87.4265157320528 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 4.31296569926971+0.001 0-0.001 ${ydim}+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.31296569926971+0.001 0-0.001 2.49009190747899+0.001 0-0.001 ${zdim}+0.001 units box region whole block 0-0.001 4.31296569926971+0.001 0-0.001 2.49009190747899+0.001 0-0.001 117.922788661839+0.001 units box create_box 1 whole Created orthogonal box = (0 0 0) to (4.31297 2.49009 117.923) 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 3.52152174711227 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1 Lattice spacing in x,y,z = 5.75062 4.98018 6.09945 create_atoms 1 region whole Created 116 atoms create_atoms CPU = 0.000696182 secs # Define the interatomic potentials pair_style kim SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 pair_coeff * * Ni 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 1 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 0 -669.1457 3805.5965 3805.5965 -1188.2944 -1188.2944 13793.378 0 0 100 -669.74066 -345.75481 -345.75481 -338.84908 -338.85577 -359.55957 0 0 200 -669.7463 33.801388 33.801388 34.469615 29.482134 37.452414 0 0 300 -669.74726 -4.0711294 -4.0711294 5.5677454 0.13152438 -17.912658 0 0 400 -669.74727 0.054344232 0.054344232 -0.3679853 0.26204808 0.26896992 0 0 500 -670.29982 2898.0843 2898.0843 2982.3265 4654.2794 1057.647 0 0 600 -670.39029 -781.10442 -781.10442 -727.45019 -637.32191 -978.54117 0 0 700 -670.42704 -974.45263 -974.45263 -1081.9186 -894.6329 -946.80643 0 0 800 -670.4632 -1108.339 -1108.339 -932.04761 -1301.3392 -1091.6303 0 0 900 -670.48033 434.15796 434.15796 436.31459 566.13779 300.0215 0 0 1000 -670.48389 -44.798531 -44.798531 52.210467 -115.29002 -71.316038 0 0 1100 -670.48745 -33.316186 -33.316186 -91.583628 -46.015232 37.6503 0 0 1200 -670.48801 -116.42967 -116.42967 -16.803828 -147.54557 -184.9396 0 0 1300 -670.48818 -6.1285847 -6.1285847 -10.486082 -8.7805143 0.88084216 0 0 1400 -670.48833 31.394489 31.394489 11.967103 108.36527 -26.148906 0 0 1500 -670.48834 0.31977211 0.31977211 0.76627332 -0.74052121 0.93356422 0 0 1600 -670.48834 -0.50844258 -0.50844258 0.036362244 -0.67978969 -0.88190029 0 0 1700 -670.48834 0.073841111 0.073841111 0.20988278 0.2639437 -0.25230315 0 0 1800 -670.48834 -0.030788307 -0.030788307 -0.030168033 -0.028117089 -0.034079799 0 0 1900 -670.48834 0.10819776 0.10819776 0.099815485 0.055636649 0.16914114 0 0 1912 -670.48834 0.0099544419 0.0099544419 0.029456502 0.00064109167 -0.00023426811 0 0 Loop time of 248.514 on 1 procs for 1912 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.145701305 -670.488344661 -670.488344661 Force two-norm initial, final = 12.4321 2.87048e-05 Force max component initial, final = 10.9031 2.334e-05 Final line search alpha, max atom move = 1 2.334e-05 Iterations, force evaluations = 1912 3820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.82 | 247.82 | 247.82 | 0.0 | 99.72 Neigh | 0.32874 | 0.32874 | 0.32874 | 0.0 | 0.13 Comm | 0.16673 | 0.16673 | 0.16673 | 0.0 | 0.07 Output | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1974 | | | 0.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2552 ave 2552 max 2552 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: 9524 ave 9524 max 9524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9524 Ave neighs/atom = 82.1034 Neighbor list builds = 953 Dangerous builds = 577 # Twin top N_Twin_Layers variable twin_move equal -(1.0*${latparam_converted}/sqrt(6)) variable twin_move equal -(1.0*3.52152174711227/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*-1.4376552330899 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 -1.4376552330899 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*-1.4376552330899 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 -2.8753104661798 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*-1.4376552330899 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 -4.3129656992697 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*-1.4376552330899 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 -5.7506209323596 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*-1.4376552330899 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 -7.1882761654495 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*-1.4376552330899 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 -8.6259313985394 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*-1.4376552330899 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 -10.0635866316293 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*-1.4376552330899 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 -11.5012418647192 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*-1.4376552330899 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 -12.9388970978091 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*-1.4376552330899 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 -14.376552330899 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*-1.4376552330899 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 -15.8142075639889 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*-1.4376552330899 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 -17.2518627970788 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*-1.4376552330899 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 -18.6895180301687 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*-1.4376552330899 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 -20.1271732632586 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*-1.4376552330899 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 -21.5648284963485 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*-1.4376552330899 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 -23.0024837294384 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*-1.4376552330899 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 -24.4401389625283 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*-1.4376552330899 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 -25.8777941956182 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*-1.4376552330899 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 -27.3154494287081 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*-1.4376552330899 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 -28.753104661798 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*-1.4376552330899 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 -30.1907598948879 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*-1.4376552330899 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 -31.6284151279778 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*-1.4376552330899 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 -33.0660703610677 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*-1.4376552330899 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 -34.5037255941576 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*-1.4376552330899 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 -35.9413808272475 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*-1.4376552330899 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 -37.3790360603374 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*-1.4376552330899 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 -38.8166912934273 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*-1.4376552330899 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 -40.2543465265172 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*-1.4376552330899 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 -41.6920017596071 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:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 1912 -669.2049 3079.3038 3079.3038 2852.5489 -5703.8579 12089.22 0 0 2000 -669.67721 39.793599 39.793599 38.141607 42.317339 38.92185 0 0 2100 -670.23208 2044.4458 2044.4458 2370.2843 2434.4284 1328.6245 0 0 2200 -670.38567 346.39572 346.39572 2082.522 -1046.5369 3.2020358 0 0 2300 -670.45866 -252.28486 -252.28486 -1209.4443 -116.98763 569.5773 0 0 2400 -670.50509 222.77156 222.77156 232.65049 560.63909 -124.97489 0 0 2500 -670.51448 -255.29872 -255.29872 -37.294653 -387.49658 -341.10493 0 0 2600 -670.52515 0.44801629 0.44801629 -9.7156589 3.7909768 7.2687309 0 0 2700 -670.52626 91.877111 91.877111 143.69485 -6.1028271 138.03932 0 0 2800 -670.5266 -3.5885337 -3.5885337 2.8757785 11.51293 -25.15431 0 0 2900 -670.52681 11.919697 11.919697 15.23582 13.068668 7.4546015 0 0 3000 -670.52693 0.49809858 0.49809858 53.054244 -2.0609595 -49.498988 0 0 3100 -670.5271 -0.66096039 -0.66096039 -2.5060471 3.2835723 -2.7604063 0 0 3200 -670.52711 -2.648605 -2.648605 -16.920943 -7.7614276 16.736555 0 0 3300 -670.52711 -0.23207903 -0.23207903 3.007793 -0.83742895 -2.8666012 0 0 3400 -670.52711 0.087334468 0.087334468 1.3209287 0.27162894 -1.3305543 0 0 3500 -670.52711 0.067577375 0.067577375 -0.14302918 0.43634286 -0.090581554 0 0 3600 -670.52711 -0.0097877315 -0.0097877315 0.020611307 0.0016737642 -0.051648266 0 0 3657 -670.52711 0.002310598 0.002310598 0.029791199 -0.015084153 -0.0077752515 0 0 Loop time of 232.467 on 1 procs for 1745 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.204895394 -670.527111115 -670.527111115 Force two-norm initial, final = 11.9418 4.0469e-05 Force max component initial, final = 9.56085 2.35144e-05 Final line search alpha, max atom move = 1 2.35144e-05 Iterations, force evaluations = 1745 3488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.94 | 231.94 | 231.94 | 0.0 | 99.77 Neigh | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.10 Comm | 0.086352 | 0.086352 | 0.086352 | 0.0 | 0.04 Output | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1983 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 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: 9904 ave 9904 max 9904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9904 Ave neighs/atom = 85.3793 Neighbor list builds = 650 Dangerous builds = 366 variable E equal "v_pe_metal" variable Eini equal ${E} variable Eini equal -670.52711111505 # Create the output file and write header variable outfile string "./output/stack.dat" variable nx_points equal 50 variable ny_points equal 50 variable n_incr_x equal ${nx_points}-1 variable n_incr_x equal 50-1 variable n_incr_y equal ${ny_points}-1 variable n_incr_y equal 50-1 variable inc_x equal (-1.0*${latparam_converted}*sqrt(6)/2)/${n_incr_x} variable inc_x equal (-1.0*3.52152174711227*sqrt(6)/2)/${n_incr_x} variable inc_x equal (-1.0*3.52152174711227*sqrt(6)/2)/49 variable inc_y equal (1.0*${latparam_converted}*sqrt(2)/2)/${n_incr_y} variable inc_y equal (1.0*3.52152174711227*sqrt(2)/2)/${n_incr_y} variable inc_y equal (1.0*3.52152174711227*sqrt(2)/2)/49 print "Header: Printing Gamma Surface" file ${outfile} screen no print "Header: Printing Gamma Surface" file ./output/stack.dat screen no #dump config all atom 1000 dump.Stack fix 2 all setforce 0 0 NULL # Outer loop: Apply the y - displacement variable j loop ${ny_points} variable j loop 50 label start_of_loop_y # Apply y-displacement from 2nd step if "$j > 1" then "displace_atoms stack_group move 0.0 ${inc_y} 0.0 units box" # Inner loop: Apply the x- displacement variable i loop ${nx_points} variable i loop 50 label start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 3657 -670.52711 0.002310598 0.002310598 0.029791199 -0.015084153 -0.0077752514 0 0 3667 -670.52711 0.0020932638 0.0020932638 0.0066863656 -0.0028751289 0.0024685546 0 0 Loop time of 1.06966 on 1 procs for 10 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.527111115 -670.527111115 -670.527111115 Force two-norm initial, final = 3.74485e-05 1.2941e-05 Force max component initial, final = 2.35596e-05 5.28773e-06 Final line search alpha, max atom move = 1 5.28773e-06 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0685 | 1.0685 | 1.0685 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.00 Other | | 0.0008633 | | | 0.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 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: 9904 ave 9904 max 9904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9904 Ave neighs/atom = 85.3793 Neighbor list builds = 0 Dangerous builds = 0 variable Ecur equal ${pe_metal} variable Ecur equal -670.527111115103 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.527111115103-${Eini})/${Area} variable SFED equal (-670.527111115103--670.52711111505)/${Area} variable SFED equal (-670.527111115103--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (1-1)/${n_incr_x} variable totdisp_x equal (1-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 3667 -670.50885 49.409104 49.409104 -526.12493 494.85537 179.49686 0 0 3700 -670.50904 -2.2467779 -2.2467779 -6.7594093 15.83399 -15.814914 0 0 3800 -670.50905 -0.0035652121 -0.0035652121 0.028851605 -0.070099718 0.030552477 0 0 3871 -670.50905 -0.012908087 -0.012908087 -0.006080011 -0.01572398 -0.01692027 0 0 Loop time of 27.4151 on 1 procs for 204 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.508845409 -670.509047913 -670.509047913 Force two-norm initial, final = 0.590441 2.01978e-05 Force max component initial, final = 0.416072 1.33805e-05 Final line search alpha, max atom move = 1 1.33805e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.383 | 27.383 | 27.383 | 0.0 | 99.88 Neigh | 0.0056579 | 0.0056579 | 0.0056579 | 0.0 | 0.02 Comm | 0.0075569 | 0.0075569 | 0.0075569 | 0.0 | 0.03 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.00 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.00 Other | | 0.01809 | | | 0.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 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: 9488 ave 9488 max 9488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9488 Ave neighs/atom = 81.7931 Neighbor list builds = 22 Dangerous builds = 14 variable Ecur equal ${pe_metal} variable Ecur equal -670.509047913078 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.509047913078-${Eini})/${Area} variable SFED equal (-670.509047913078--670.52711111505)/${Area} variable SFED equal (-670.509047913078--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (2-1)/${n_incr_x} variable totdisp_x equal (2-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 3871 -670.46065 116.96811 116.96811 -555.10799 450.61977 455.39254 0 0 3900 -670.46137 -7.6906466 -7.6906466 8.3794487 -35.426401 3.9750123 0 0 4000 -670.4614 2.6642285 2.6642285 2.8290432 3.9193693 1.244273 0 0 4100 -670.4614 -0.063463729 -0.063463729 0.50805444 0.76937789 -1.4678235 0 0 4200 -670.4614 -0.15261301 -0.15261301 -0.15812922 0.11756295 -0.41727276 0 0 4273 -670.4614 -0.011656338 -0.011656338 -0.01094864 -0.012263592 -0.01175678 0 0 Loop time of 48.6555 on 1 procs for 402 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.460648908 -670.461400095 -670.461400095 Force two-norm initial, final = 0.680676 2.10456e-05 Force max component initial, final = 0.439003 9.69737e-06 Final line search alpha, max atom move = 1 9.69737e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.597 | 48.597 | 48.597 | 0.0 | 99.88 Neigh | 0.007062 | 0.007062 | 0.007062 | 0.0 | 0.01 Comm | 0.014223 | 0.014223 | 0.014223 | 0.0 | 0.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.00 Other | | 0.03557 | | | 0.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 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: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 Neighbor list builds = 26 Dangerous builds = 17 variable Ecur equal ${pe_metal} variable Ecur equal -670.461400095455 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.461400095455-${Eini})/${Area} variable SFED equal (-670.461400095455--670.52711111505)/${Area} variable SFED equal (-670.461400095455--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (3-1)/${n_incr_x} variable totdisp_x equal (3-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 4273 -670.39443 136.86589 136.86589 -566.02752 377.47444 599.15075 0 0 4300 -670.39551 58.146716 58.146716 77.501067 4.6977698 92.241311 0 0 4400 -670.39561 -0.034804435 -0.034804435 1.350995 -1.1125954 -0.34281293 0 0 4500 -670.39561 0.022580881 0.022580881 1.3803789 -1.6089801 0.29634381 0 0 4600 -670.39561 0.5222186 0.5222186 0.60808482 0.83968895 0.11888204 0 0 4700 -670.39561 0.27460728 0.27460728 0.28427032 0.24105313 0.2984984 0 0 4800 -670.39561 -8.9859837e-05 -8.9859837e-05 0.0061251032 -0.0085165207 0.002121838 0 0 4808 -670.39561 0.0034710105 0.0034710105 0.0056674765 0.0016703822 0.0030751729 0 0 Loop time of 65.0505 on 1 procs for 535 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.3944325 -670.395611644 -670.395611644 Force two-norm initial, final = 0.73295 8.21925e-06 Force max component initial, final = 0.473861 4.4838e-06 Final line search alpha, max atom move = 1 4.4838e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.935 | 64.935 | 64.935 | 0.0 | 99.82 Neigh | 0.014192 | 0.014192 | 0.014192 | 0.0 | 0.02 Comm | 0.039447 | 0.039447 | 0.039447 | 0.0 | 0.06 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.00 Other | | 0.06029 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2546 ave 2546 max 2546 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: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 Neighbor list builds = 52 Dangerous builds = 29 variable Ecur equal ${pe_metal} variable Ecur equal -670.395611644047 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.395611644047-${Eini})/${Area} variable SFED equal (-670.395611644047--670.52711111505)/${Area} variable SFED equal (-670.395611644047--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (4-1)/${n_incr_x} variable totdisp_x equal (4-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 4808 -670.32213 122.17838 122.17838 -551.44831 291.01897 626.96449 0 0 4900 -670.32334 -6.0977084 -6.0977084 -6.6436259 -7.8469511 -3.8025483 0 0 5000 -670.32334 -0.62605507 -0.62605507 -0.65598542 -0.87678045 -0.34539932 0 0 5100 -670.32334 -0.070381329 -0.070381329 0.28793195 -0.47932303 -0.0197529 0 0 5200 -670.32334 -0.0046674813 -0.0046674813 0.015145525 0.062581249 -0.091729218 0 0 5300 -670.32334 -0.0092124059 -0.0092124059 -0.020452243 -0.0032842734 -0.0039007015 0 0 5359 -670.32334 -0.0058190167 -0.0058190167 -0.0032984412 -0.011171848 -0.0029867608 0 0 Loop time of 51.5579 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.322126778 -670.323343045 -670.323343045 Force two-norm initial, final = 0.716361 1.70703e-05 Force max component initial, final = 0.495892 8.836e-06 Final line search alpha, max atom move = 1 8.836e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.484 | 51.484 | 51.484 | 0.0 | 99.86 Neigh | 0.007761 | 0.007761 | 0.007761 | 0.0 | 0.02 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 0.04 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.00 Other | | 0.04616 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9364 Ave neighs/atom = 80.7241 Neighbor list builds = 30 Dangerous builds = 16 variable Ecur equal ${pe_metal} variable Ecur equal -670.323343045352 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.323343045352-${Eini})/${Area} variable SFED equal (-670.323343045352--670.52711111505)/${Area} variable SFED equal (-670.323343045352--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (5-1)/${n_incr_x} variable totdisp_x equal (5-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 5359 -670.25335 143.26547 143.26547 -447.35295 262.10411 615.04525 0 0 5400 -670.25438 -5.4275796 -5.4275796 -10.458095 -7.5951463 1.7705031 0 0 5500 -670.25443 0.10022669 0.10022669 0.24142479 0.1907906 -0.13153532 0 0 5600 -670.25443 -0.075829437 -0.075829437 -0.10540478 -0.14709639 0.025012855 0 0 5700 -670.25443 -0.0086031134 -0.0086031134 -0.0169908 -0.0061307678 -0.0026877721 0 0 5782 -670.25443 4.521405e-05 4.521405e-05 0.00036173079 4.2483444e-05 -0.00026857208 0 0 Loop time of 40.3102 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.25335197 -670.254430598 -670.254430598 Force two-norm initial, final = 0.652547 3.15175e-06 Force max component initial, final = 0.486495 6.27787e-07 Final line search alpha, max atom move = 1 6.27787e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.253 | 40.253 | 40.253 | 0.0 | 99.86 Neigh | 0.0062611 | 0.0062611 | 0.0062611 | 0.0 | 0.02 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 0.03 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.00 Other | | 0.03523 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9380 ave 9380 max 9380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9380 Ave neighs/atom = 80.8621 Neighbor list builds = 24 Dangerous builds = 13 variable Ecur equal ${pe_metal} variable Ecur equal -670.254430597836 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.254430597836-${Eini})/${Area} variable SFED equal (-670.254430597836--670.52711111505)/${Area} variable SFED equal (-670.254430597836--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (6-1)/${n_incr_x} variable totdisp_x equal (6-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 5782 -670.19609 127.0629 127.0629 -346.11878 199.10957 528.19791 0 0 5800 -670.1967 16.459609 16.459609 29.547674 -1.8782466 21.709401 0 0 5900 -670.19679 -0.74969717 -0.74969717 -0.85501406 -0.13208125 -1.2619962 0 0 6000 -670.19679 0.0014270184 0.0014270184 0.0032023334 0.00019751766 0.00088120415 0 0 6008 -670.19679 0.0014441799 0.0014441799 -0.00037165771 0.0031267397 0.0015774577 0 0 Loop time of 20.9646 on 1 procs for 226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.196091051 -670.1967936 -670.1967936 Force two-norm initial, final = 0.535778 8.78668e-06 Force max component initial, final = 0.417831 2.47345e-06 Final line search alpha, max atom move = 1 2.47345e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.924 | 20.924 | 20.924 | 0.0 | 99.81 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 0.06 Comm | 0.0089133 | 0.0089133 | 0.0089133 | 0.0 | 0.04 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Other | | 0.01875 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9328 ave 9328 max 9328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9328 Ave neighs/atom = 80.4138 Neighbor list builds = 44 Dangerous builds = 27 variable Ecur equal ${pe_metal} variable Ecur equal -670.196793599742 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.196793599742-${Eini})/${Area} variable SFED equal (-670.196793599742--670.52711111505)/${Area} variable SFED equal (-670.196793599742--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (7-1)/${n_incr_x} variable totdisp_x equal (7-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 6008 -670.15638 110.22989 110.22989 -213.60659 134.43616 409.86011 0 0 6100 -670.15673 -17.416436 -17.416436 -4.4109696 -31.489112 -16.349226 0 0 6200 -670.15673 -0.26496427 -0.26496427 -0.013502991 0.26658548 -1.0479753 0 0 6257 -670.15673 -0.023118294 -0.023118294 -0.022046426 -0.023404761 -0.023903697 0 0 Loop time of 24.0749 on 1 procs for 249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.156381982 -670.156731119 -670.156731119 Force two-norm initial, final = 0.387986 3.84776e-05 Force max component initial, final = 0.324241 1.89089e-05 Final line search alpha, max atom move = 1 1.89089e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.037 | 24.037 | 24.037 | 0.0 | 99.84 Neigh | 0.0074375 | 0.0074375 | 0.0074375 | 0.0 | 0.03 Comm | 0.0088527 | 0.0088527 | 0.0088527 | 0.0 | 0.04 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.00 Other | | 0.02074 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9324 Ave neighs/atom = 80.3793 Neighbor list builds = 26 Dangerous builds = 14 variable Ecur equal ${pe_metal} variable Ecur equal -670.156731118639 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.156731118639-${Eini})/${Area} variable SFED equal (-670.156731118639--670.52711111505)/${Area} variable SFED equal (-670.156731118639--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (8-1)/${n_incr_x} variable totdisp_x equal (8-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 6257 -670.13797 102.19821 102.19821 -51.146174 74.923817 282.81699 0 0 6300 -670.13808 3.103294 3.103294 2.1467016 -3.5758368 10.739017 0 0 6400 -670.13808 -2.5872223 -2.5872223 -4.0961926 -2.0184884 -1.6469857 0 0 6500 -670.13808 0.86467949 0.86467949 -1.1934655 1.851655 1.935849 0 0 6600 -670.13809 0.74211707 0.74211707 1.9694469 0.57861269 -0.3217084 0 0 6700 -670.13809 -0.098507471 -0.098507471 -0.015499635 -0.1259289 -0.15409388 0 0 6800 -670.13809 -0.038026404 -0.038026404 -0.026868572 -0.049754739 -0.037455902 0 0 6844 -670.13809 -0.0044942673 -0.0044942673 -0.0094351317 -0.00052838398 -0.0035192863 0 0 Loop time of 54.7658 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.137969415 -670.138085465 -670.138085465 Force two-norm initial, final = 0.237756 1.43246e-05 Force max component initial, final = 0.22375 7.46519e-06 Final line search alpha, max atom move = 1 7.46519e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.687 | 54.687 | 54.687 | 0.0 | 99.86 Neigh | 0.0098329 | 0.0098329 | 0.0098329 | 0.0 | 0.02 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 0.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.00 Other | | 0.04802 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9324 ave 9324 max 9324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9324 Ave neighs/atom = 80.3793 Neighbor list builds = 36 Dangerous builds = 22 variable Ecur equal ${pe_metal} variable Ecur equal -670.138085465236 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.138085465236-${Eini})/${Area} variable SFED equal (-670.138085465236--670.52711111505)/${Area} variable SFED equal (-670.138085465236--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (9-1)/${n_incr_x} variable totdisp_x equal (9-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 6844 -670.14218 105.71401 105.71401 131.08492 24.972665 161.08443 0 0 6900 -670.14221 2.371214 2.371214 3.0656132 4.410945 -0.36291607 0 0 7000 -670.14221 0.10632955 0.10632955 0.00054304717 0.16722161 0.15122398 0 0 7087 -670.14221 -0.0079652678 -0.0079652678 -0.011790301 0.00080137978 -0.012906882 0 0 Loop time of 22.3273 on 1 procs for 243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.142180965 -670.142210112 -670.142210112 Force two-norm initial, final = 0.166392 1.72782e-05 Force max component initial, final = 0.127448 1.02119e-05 Final line search alpha, max atom move = 1 1.02119e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.295 | 22.295 | 22.295 | 0.0 | 99.85 Neigh | 0.004245 | 0.004245 | 0.004245 | 0.0 | 0.02 Comm | 0.007931 | 0.007931 | 0.007931 | 0.0 | 0.04 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.00 Other | | 0.01967 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9312 ave 9312 max 9312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9312 Ave neighs/atom = 80.2759 Neighbor list builds = 16 Dangerous builds = 9 variable Ecur equal ${pe_metal} variable Ecur equal -670.142210111975 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.142210111975-${Eini})/${Area} variable SFED equal (-670.142210111975--670.52711111505)/${Area} variable SFED equal (-670.142210111975--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (10-1)/${n_incr_x} variable totdisp_x equal (10-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7087 -670.16793 118.7005 118.7005 316.46584 -12.825521 52.461179 0 0 7100 -670.16801 -1.551516 -1.551516 -3.5451719 1.6606594 -2.7700355 0 0 7200 -670.16801 -0.43255191 -0.43255191 -0.39759114 -0.30344837 -0.59661623 0 0 7300 -670.16801 0.14938222 0.14938222 0.09771466 0.23383961 0.1165924 0 0 7400 -670.16801 -0.050911619 -0.050911619 -0.033032653 -0.12799395 0.0082917452 0 0 7471 -670.16801 0.004530139 0.004530139 0.0046925227 0.0046786071 0.0042192871 0 0 Loop time of 37.2106 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.16793432 -670.168006814 -670.168006814 Force two-norm initial, final = 0.257913 7.8409e-06 Force max component initial, final = 0.250396 3.71267e-06 Final line search alpha, max atom move = 1 3.71267e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.162 | 37.162 | 37.162 | 0.0 | 99.87 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.00 Comm | 0.012397 | 0.012397 | 0.012397 | 0.0 | 0.03 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.00 Other | | 0.03266 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9280 ave 9280 max 9280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9280 Ave neighs/atom = 80 Neighbor list builds = 6 Dangerous builds = 3 variable Ecur equal ${pe_metal} variable Ecur equal -670.168006813633 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.168006813633-${Eini})/${Area} variable SFED equal (-670.168006813633--670.52711111505)/${Area} variable SFED equal (-670.168006813633--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (11-1)/${n_incr_x} variable totdisp_x equal (11-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7471 -670.21181 135.72866 135.72866 484.40646 -38.575213 -38.645277 0 0 7500 -670.21202 0.4115062 0.4115062 0.78636501 -4.2843102 4.7324638 0 0 7600 -670.21202 -0.1996577 -0.1996577 -0.31354857 -0.0962651 -0.18915941 0 0 7629 -670.21202 0.0098964145 0.0098964145 -0.00030410291 0.02189891 0.0080944362 0 0 Loop time of 15.4594 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.211811702 -670.212020103 -670.212020103 Force two-norm initial, final = 0.392917 1.95694e-05 Force max component initial, final = 0.383296 1.73301e-05 Final line search alpha, max atom move = 1 1.73301e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.437 | 15.437 | 15.437 | 0.0 | 99.86 Neigh | 0.0023451 | 0.0023451 | 0.0023451 | 0.0 | 0.02 Comm | 0.0053682 | 0.0053682 | 0.0053682 | 0.0 | 0.03 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Other | | 0.01366 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 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: 9280 ave 9280 max 9280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9280 Ave neighs/atom = 80 Neighbor list builds = 8 Dangerous builds = 4 variable Ecur equal ${pe_metal} variable Ecur equal -670.212020103388 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.212020103388-${Eini})/${Area} variable SFED equal (-670.212020103388--670.52711111505)/${Area} variable SFED equal (-670.212020103388--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (12-1)/${n_incr_x} variable totdisp_x equal (12-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7629 -670.26823 150.04511 150.04511 614.21134 -55.705687 -108.37031 0 0 7700 -670.26862 8.6093944 8.6093944 1.8751167 12.447791 11.505276 0 0 7777 -670.26862 0.0078201045 0.0078201045 0.0014983388 0.0097880583 0.012173916 0 0 Loop time of 13.4814 on 1 procs for 148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.268233509 -670.268617149 -670.268617149 Force two-norm initial, final = 0.50546 2.20484e-05 Force max component initial, final = 0.486037 9.63478e-06 Final line search alpha, max atom move = 1 9.63478e-06 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 99.86 Neigh | 0.0024004 | 0.0024004 | 0.0024004 | 0.0 | 0.02 Comm | 0.0047481 | 0.0047481 | 0.0047481 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Other | | 0.01173 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2491 ave 2491 max 2491 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: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9376 Ave neighs/atom = 80.8276 Neighbor list builds = 10 Dangerous builds = 6 variable Ecur equal ${pe_metal} variable Ecur equal -670.268617149328 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.268617149328-${Eini})/${Area} variable SFED equal (-670.268617149328--670.52711111505)/${Area} variable SFED equal (-670.268617149328--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (13-1)/${n_incr_x} variable totdisp_x equal (13-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 7777 -670.3301 165.12672 165.12672 702.74829 -61.041042 -146.3271 0 0 7800 -670.3306 2.5734005 2.5734005 3.3191256 2.2255445 2.1755312 0 0 7900 -670.3306 -0.0010896663 -0.0010896663 0.12964789 -0.83755662 0.70463973 0 0 8000 -670.3306 0.030490597 0.030490597 -0.0011833185 0.014385712 0.078269396 0 0 8100 -670.3306 -0.0044700165 -0.0044700165 -0.00011240016 -0.025815337 0.012517687 0 0 8134 -670.3306 0.00083439647 0.00083439647 -0.0077344042 0.0093212036 0.00091639 0 0 Loop time of 33.2391 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.330104537 -670.330600742 -670.330600742 Force two-norm initial, final = 0.580896 1.5194e-05 Force max component initial, final = 0.556137 7.37779e-06 Final line search alpha, max atom move = 1 7.37779e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.194 | 33.194 | 33.194 | 0.0 | 99.86 Neigh | 0.0039468 | 0.0039468 | 0.0039468 | 0.0 | 0.01 Comm | 0.011337 | 0.011337 | 0.011337 | 0.0 | 0.03 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.00 Other | | 0.02916 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9440 ave 9440 max 9440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9440 Ave neighs/atom = 81.3793 Neighbor list builds = 14 Dangerous builds = 9 variable Ecur equal ${pe_metal} variable Ecur equal -670.330600741943 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.330600741943-${Eini})/${Area} variable SFED equal (-670.330600741943--670.52711111505)/${Area} variable SFED equal (-670.330600741943--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (14-1)/${n_incr_x} variable totdisp_x equal (14-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8134 -670.38897 121.84448 121.84448 679.64552 -125.5008 -188.61127 0 0 8200 -670.38951 0.26717841 0.26717841 -2.7392621 -1.3467774 4.8875748 0 0 8300 -670.38951 1.0959269 1.0959269 2.6569339 0.24507082 0.38577604 0 0 8400 -670.38951 0.18866361 0.18866361 -0.95357915 0.38220563 1.1373643 0 0 8500 -670.38952 -0.25418419 -0.25418419 -0.30175159 -0.30794335 -0.15285763 0 0 8563 -670.38952 0.016999749 0.016999749 0.018421636 0.010192343 0.022385267 0 0 Loop time of 40.4812 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.388970394 -670.389515061 -670.389515061 Force two-norm initial, final = 0.57848 3.16396e-05 Force max component initial, final = 0.537897 1.77193e-05 Final line search alpha, max atom move = 1 1.77193e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.425 | 40.425 | 40.425 | 0.0 | 99.86 Neigh | 0.0055084 | 0.0055084 | 0.0055084 | 0.0 | 0.01 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 0.03 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.00 Other | | 0.03514 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9424 ave 9424 max 9424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9424 Ave neighs/atom = 81.2414 Neighbor list builds = 20 Dangerous builds = 10 variable Ecur equal ${pe_metal} variable Ecur equal -670.389515060506 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.389515060506-${Eini})/${Area} variable SFED equal (-670.389515060506--670.52711111505)/${Area} variable SFED equal (-670.389515060506--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (15-1)/${n_incr_x} variable totdisp_x equal (15-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8563 -670.43524 69.71471 69.71471 595.63195 -203.05967 -183.42815 0 0 8600 -670.43566 5.8421645 5.8421645 2.6832892 6.8006998 8.0425044 0 0 8700 -670.43566 0.013856881 0.013856881 -0.048762261 -0.024283611 0.11461651 0 0 8785 -670.43566 -0.0024192717 -0.0024192717 -0.0017178235 -0.0025928013 -0.0029471905 0 0 Loop time of 20.9542 on 1 procs for 222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.435239614 -670.435663129 -670.435663129 Force two-norm initial, final = 0.528002 1.04807e-05 Force max component initial, final = 0.471435 2.33294e-06 Final line search alpha, max atom move = 1 2.33294e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.923 | 20.923 | 20.923 | 0.0 | 99.85 Neigh | 0.0044291 | 0.0044291 | 0.0044291 | 0.0 | 0.02 Comm | 0.0075853 | 0.0075853 | 0.0075853 | 0.0 | 0.04 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.00 Other | | 0.01857 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9472 ave 9472 max 9472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9472 Ave neighs/atom = 81.6552 Neighbor list builds = 16 Dangerous builds = 8 variable Ecur equal ${pe_metal} variable Ecur equal -670.435663129363 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.435663129363-${Eini})/${Area} variable SFED equal (-670.435663129363--670.52711111505)/${Area} variable SFED equal (-670.435663129363--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (16-1)/${n_incr_x} variable totdisp_x equal (16-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8785 -670.45943 24.455674 24.455674 470.33382 -285.07186 -111.89494 0 0 8800 -670.4596 -9.3408903 -9.3408903 -4.0439145 -5.8882201 -18.090536 0 0 8900 -670.4596 -0.038854999 -0.038854999 -0.031409882 0.0088511389 -0.094006255 0 0 8977 -670.4596 0.022039579 0.022039579 0.019364071 0.044521413 0.0022332533 0 0 Loop time of 18.5613 on 1 procs for 192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.45943353 -670.459604697 -670.459604697 Force two-norm initial, final = 0.447649 3.86162e-05 Force max component initial, final = 0.372278 3.52454e-05 Final line search alpha, max atom move = 1 3.52454e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 99.84 Neigh | 0.0043693 | 0.0043693 | 0.0043693 | 0.0 | 0.02 Comm | 0.0069795 | 0.0069795 | 0.0069795 | 0.0 | 0.04 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.00 Other | | 0.01668 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9792 ave 9792 max 9792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9792 Ave neighs/atom = 84.4138 Neighbor list builds = 16 Dangerous builds = 8 variable Ecur equal ${pe_metal} variable Ecur equal -670.459604697445 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.459604697445-${Eini})/${Area} variable SFED equal (-670.459604697445--670.52711111505)/${Area} variable SFED equal (-670.459604697445--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (17-1)/${n_incr_x} variable totdisp_x equal (17-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 8977 -670.45343 -1.5311222 -1.5311222 322.04962 -362.71382 36.070831 0 0 9000 -670.45348 -1.3502331 -1.3502331 -8.0450042 4.1018156 -0.10751075 0 0 9100 -670.45348 -0.27920421 -0.27920421 0.023285206 -0.48741793 -0.37347991 0 0 9200 -670.45348 -0.26908758 -0.26908758 0.045878477 -0.41920274 -0.43393847 0 0 9300 -670.45348 -0.17474551 -0.17474551 -0.059330349 -0.22196751 -0.24293867 0 0 9387 -670.45348 -0.039533919 -0.039533919 -0.058441358 -0.031166027 -0.028994373 0 0 Loop time of 38.624 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.453428646 -670.453482785 -670.453482785 Force two-norm initial, final = 0.385324 6.08833e-05 Force max component initial, final = 0.287099 4.62508e-05 Final line search alpha, max atom move = 1 4.62508e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.574 | 38.574 | 38.574 | 0.0 | 99.87 Neigh | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.00 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 0.03 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.00 Other | | 0.03419 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9624 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9624 Ave neighs/atom = 82.9655 Neighbor list builds = 4 Dangerous builds = 2 variable Ecur equal ${pe_metal} variable Ecur equal -670.453482785241 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.453482785241-${Eini})/${Area} variable SFED equal (-670.453482785241--670.52711111505)/${Area} variable SFED equal (-670.453482785241--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (18-1)/${n_incr_x} variable totdisp_x equal (18-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 9387 -670.41214 -0.47588246 -0.47588246 167.44577 -424.3564 255.48299 0 0 9400 -670.41261 -25.325218 -25.325218 41.161125 -111.95042 -5.186356 0 0 9500 -670.41263 3.0278192 3.0278192 -0.80987155 3.9066147 5.9867144 0 0 9600 -670.41263 -0.13824167 -0.13824167 0.26595363 0.037822139 -0.71850079 0 0 9700 -670.41263 -0.27762619 -0.27762619 -0.50693764 0.39963118 -0.7255721 0 0 9794 -670.41263 -0.029173232 -0.029173232 -0.035767073 -0.027256499 -0.024496123 0 0 Loop time of 39.0551 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.412139346 -670.412629583 -670.412629583 Force two-norm initial, final = 0.42809 4.15053e-05 Force max component initial, final = 0.33589 2.8308e-05 Final line search alpha, max atom move = 1 2.8308e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39 | 39 | 39 | 0.0 | 99.86 Neigh | 0.0052557 | 0.0052557 | 0.0052557 | 0.0 | 0.01 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 0.03 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00 Other | | 0.03493 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9624 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9624 Ave neighs/atom = 82.9655 Neighbor list builds = 20 Dangerous builds = 10 variable Ecur equal ${pe_metal} variable Ecur equal -670.412629583177 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.412629583177-${Eini})/${Area} variable SFED equal (-670.412629583177--670.52711111505)/${Area} variable SFED equal (-670.412629583177--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (19-1)/${n_incr_x} variable totdisp_x equal (19-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 9794 -670.33502 26.61003 26.61003 18.558946 -459.51756 520.7887 0 0 9800 -670.3365 -17.242817 -17.242817 -10.472845 1.427239 -42.682845 0 0 9900 -670.33671 2.3977094 2.3977094 2.1377716 4.6216426 0.43371413 0 0 10000 -670.33671 -0.17760891 -0.17760891 0.68421709 0.5948344 -1.8118782 0 0 10100 -670.33671 1.151385 1.151385 1.0917832 0.80950486 1.5528668 0 0 10200 -670.33671 -0.076183566 -0.076183566 -0.11324802 -0.087760812 -0.02754187 0 0 10244 -670.33671 -0.0025218144 -0.0025218144 -0.0099878986 0.0015712311 0.00085122418 0 0 Loop time of 41.762 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.335019096 -670.336712946 -670.336712946 Force two-norm initial, final = 0.5892 1.4052e-05 Force max component initial, final = 0.412216 7.90557e-06 Final line search alpha, max atom move = 1 7.90557e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.695 | 41.695 | 41.695 | 0.0 | 99.84 Neigh | 0.012369 | 0.012369 | 0.012369 | 0.0 | 0.03 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 0.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.00 Other | | 0.0374 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9608 ave 9608 max 9608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9608 Ave neighs/atom = 82.8276 Neighbor list builds = 44 Dangerous builds = 24 variable Ecur equal ${pe_metal} variable Ecur equal -670.336712945893 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.336712945893-${Eini})/${Area} variable SFED equal (-670.336712945893--670.52711111505)/${Area} variable SFED equal (-670.336712945893--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (20-1)/${n_incr_x} variable totdisp_x equal (20-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 10244 -670.22595 90.850774 90.850774 -83.159732 -453.64634 809.35839 0 0 10300 -670.22938 2.5682366 2.5682366 3.2509253 -5.5015464 9.9553311 0 0 10400 -670.22941 1.1950515 1.1950515 2.2948808 1.6239688 -0.33369521 0 0 10500 -670.22941 -0.16461839 -0.16461839 -0.54956282 0.15431177 -0.098604116 0 0 10600 -670.22941 -0.10401062 -0.10401062 1.0287985 -0.10464365 -1.2361867 0 0 10700 -670.22941 0.0072690294 0.0072690294 0.0052261982 0.0083476512 0.0082332387 0 0 10708 -670.22941 0.0010173753 0.0010173753 -2.75821e-05 0.0012668279 0.00181288 0 0 Loop time of 44.4095 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.225954697 -670.229408804 -670.229408804 Force two-norm initial, final = 0.799025 2.05414e-06 Force max component initial, final = 0.640625 1.43462e-06 Final line search alpha, max atom move = 1 1.43462e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.343 | 44.343 | 44.343 | 0.0 | 99.85 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 0.02 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 0.04 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.0014408 | 0.0014408 | 0.0014408 | 0.0 | 0.00 Other | | 0.03887 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9528 ave 9528 max 9528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9528 Ave neighs/atom = 82.1379 Neighbor list builds = 38 Dangerous builds = 24 variable Ecur equal ${pe_metal} variable Ecur equal -670.229408803857 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.229408803857-${Eini})/${Area} variable SFED equal (-670.229408803857--670.52711111505)/${Area} variable SFED equal (-670.229408803857--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (21-1)/${n_incr_x} variable totdisp_x equal (21-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 10708 -670.09118 193.37495 193.37495 -139.50267 -377.77052 1097.398 0 0 10800 -670.09639 -11.834148 -11.834148 10.753211 -4.5579232 -41.697731 0 0 10900 -670.09641 -0.16843799 -0.16843799 -1.7874514 1.02316 0.25897745 0 0 11000 -670.09642 -1.4549216 -1.4549216 -2.7626155 -0.68225227 -0.91989689 0 0 11100 -670.09642 -0.94372735 -0.94372735 -0.30896523 -1.4992713 -1.0229455 0 0 11185 -670.09642 0.0021128417 0.0021128417 0.00095322544 0.0014884029 0.0038968966 0 0 Loop time of 43.9488 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -670.091176775 -670.096415388 -670.096415388 Force two-norm initial, final = 1.0013 7.95157e-06 Force max component initial, final = 0.868636 3.08382e-06 Final line search alpha, max atom move = 1 3.08382e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.863 | 43.863 | 43.863 | 0.0 | 99.80 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.06 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.04 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.00 Other | | 0.03964 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9480 ave 9480 max 9480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9480 Ave neighs/atom = 81.7241 Neighbor list builds = 97 Dangerous builds = 52 variable Ecur equal ${pe_metal} variable Ecur equal -670.096415388007 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-670.096415388007-${Eini})/${Area} variable SFED equal (-670.096415388007--670.52711111505)/${Area} variable SFED equal (-670.096415388007--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (22-1)/${n_incr_x} variable totdisp_x equal (22-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 11185 -669.93907 259.31387 259.31387 -237.85231 -284.11447 1299.9084 0 0 11200 -669.94511 -34.116728 -34.116728 -36.944074 -119.70174 54.295634 0 0 11300 -669.9454 1.466597 1.466597 1.2327606 1.6884838 1.4785465 0 0 11400 -669.9454 1.6504617 1.6504617 0.30233306 2.8358152 1.813237 0 0 11500 -669.9454 0.34301504 0.34301504 0.4019355 0.50845886 0.11865075 0 0 11600 -669.9454 -0.046607886 -0.046607886 -0.10298902 -0.11622409 0.079389454 0 0 11685 -669.9454 -0.024995759 -0.024995759 -0.036693636 -0.017292935 -0.021000706 0 0 Loop time of 47.4339 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.939070471 -669.945404706 -669.945404706 Force two-norm initial, final = 1.1503 3.64939e-05 Force max component initial, final = 1.029 2.90542e-05 Final line search alpha, max atom move = 1 2.90542e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.356 | 47.356 | 47.356 | 0.0 | 99.84 Neigh | 0.016829 | 0.016829 | 0.016829 | 0.0 | 0.04 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.04 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.00 Other | | 0.04148 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9680 Ave neighs/atom = 83.4483 Neighbor list builds = 60 Dangerous builds = 35 variable Ecur equal ${pe_metal} variable Ecur equal -669.945404706187 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.945404706187-${Eini})/${Area} variable SFED equal (-669.945404706187--670.52711111505)/${Area} variable SFED equal (-669.945404706187--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (23-1)/${n_incr_x} variable totdisp_x equal (23-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 11685 -669.77782 304.48835 304.48835 -313.7588 -193.50605 1420.7299 0 0 11700 -669.78404 -80.852976 -80.852976 115.08162 -151.36023 -206.28031 0 0 11800 -669.78456 -0.84002344 -0.84002344 0.18775647 -0.17915112 -2.5286757 0 0 11900 -669.78458 -0.51742123 -0.51742123 -0.5050343 -0.21604837 -0.83118101 0 0 12000 -669.78458 -0.60546214 -0.60546214 -0.96628953 -1.1088567 0.25875979 0 0 12100 -669.78458 -0.032641689 -0.032641689 -0.16156847 0.22512178 -0.16147838 0 0 12171 -669.78458 -0.0039579055 -0.0039579055 -0.006837862 0.001777561 -0.0068134154 0 0 Loop time of 46.7262 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.777817051 -669.784577262 -669.784577262 Force two-norm initial, final = 1.24071 1.38776e-05 Force max component initial, final = 1.12476 5.41514e-06 Final line search alpha, max atom move = 1 5.41514e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.646 | 46.646 | 46.646 | 0.0 | 99.83 Neigh | 0.017291 | 0.017291 | 0.017291 | 0.0 | 0.04 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 0.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.00 Other | | 0.04294 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9656 ave 9656 max 9656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9656 Ave neighs/atom = 83.2414 Neighbor list builds = 62 Dangerous builds = 36 variable Ecur equal ${pe_metal} variable Ecur equal -669.784577262196 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.784577262196-${Eini})/${Area} variable SFED equal (-669.784577262196--670.52711111505)/${Area} variable SFED equal (-669.784577262196--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (24-1)/${n_incr_x} variable totdisp_x equal (24-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 12171 -669.6159 353.71733 353.71733 -292.54062 -127.61125 1481.3039 0 0 12200 -669.62236 -1.3264366 -1.3264366 -6.3899518 -15.219106 17.629748 0 0 12300 -669.6227 -9.992024 -9.992024 -10.521471 -17.623683 -1.8309174 0 0 12400 -669.62271 0.79245088 0.79245088 -3.7345431 4.0317768 2.080119 0 0 12500 -669.62271 -1.4819634 -1.4819634 0.65049204 -2.5721961 -2.5241862 0 0 12600 -669.62271 -0.0089249493 -0.0089249493 -0.0072858793 -0.021140232 0.0016512633 0 0 12691 -669.62271 0.00031554882 0.00031554882 0.00023761622 5.8822387e-05 0.00065020786 0 0 Loop time of 50.725 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.61590375 -669.622710532 -669.622710532 Force two-norm initial, final = 1.27546 1.65883e-06 Force max component initial, final = 1.17288 5.14718e-07 Final line search alpha, max atom move = 1 5.14718e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.636 | 50.636 | 50.636 | 0.0 | 99.82 Neigh | 0.022078 | 0.022078 | 0.022078 | 0.0 | 0.04 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 0.04 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0017438 | 0.0017438 | 0.0017438 | 0.0 | 0.00 Other | | 0.04492 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9704 ave 9704 max 9704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9704 Ave neighs/atom = 83.6552 Neighbor list builds = 80 Dangerous builds = 47 variable Ecur equal ${pe_metal} variable Ecur equal -669.622710531602 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.622710531602-${Eini})/${Area} variable SFED equal (-669.622710531602--670.52711111505)/${Area} variable SFED equal (-669.622710531602--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (25-1)/${n_incr_x} variable totdisp_x equal (25-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 12691 -669.46271 340.87034 340.87034 -306.51192 -103.34515 1432.4681 0 0 12700 -669.46796 -346.43853 -346.43853 -647.52341 164.96397 -556.75615 0 0 12800 -669.46885 -63.093371 -63.093371 -29.420144 -98.296267 -61.563703 0 0 12900 -669.46886 1.1317541 1.1317541 1.7810042 0.78664115 0.82761681 0 0 13000 -669.46886 1.4428977 1.4428977 0.93100393 0.98427496 2.4134141 0 0 13100 -669.46886 -0.3806325 -0.3806325 -0.32041014 -0.40324482 -0.41824253 0 0 13200 -669.46886 0.0074050152 0.0074050152 -0.053459291 -0.16659312 0.24226746 0 0 13273 -669.46886 0.0044548227 0.0044548227 0.0045533882 -0.011450079 0.020261159 0 0 Loop time of 56.3916 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.462708265 -669.468857162 -669.468857162 Force two-norm initial, final = 1.23255 2.26115e-05 Force max component initial, final = 1.13441 1.60422e-05 Final line search alpha, max atom move = 1 1.60422e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.296 | 56.296 | 56.296 | 0.0 | 99.83 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 0.04 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.04 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.00 Other | | 0.05116 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9736 Ave neighs/atom = 83.931 Neighbor list builds = 70 Dangerous builds = 42 variable Ecur equal ${pe_metal} variable Ecur equal -669.468857162484 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.468857162484-${Eini})/${Area} variable SFED equal (-669.468857162484--670.52711111505)/${Area} variable SFED equal (-669.468857162484--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (26-1)/${n_incr_x} variable totdisp_x equal (26-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 13273 -669.32413 294.83695 294.83695 -323.43862 -94.302318 1302.2518 0 0 13300 -669.32891 -33.984625 -33.984625 -35.441536 -48.127344 -18.384997 0 0 13400 -669.32915 8.5205146 8.5205146 1.9194468 23.012862 0.62923551 0 0 13500 -669.32916 -0.42757266 -0.42757266 0.83001308 -0.73185016 -1.3808809 0 0 13600 -669.32916 -0.9723284 -0.9723284 -0.96116064 -1.0705503 -0.88527429 0 0 13700 -669.32916 0.41875493 0.41875493 -0.91160293 0.91869856 1.2491692 0 0 13800 -669.32916 -0.42318706 -0.42318706 -0.6825462 -0.31290742 -0.27410754 0 0 13900 -669.32916 0.021462823 0.021462823 -0.02204509 0.023903603 0.062529955 0 0 13909 -669.32916 -0.0023082015 -0.0023082015 -0.016264455 -0.0099365818 0.019276432 0 0 Loop time of 59.4651 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.324131745 -669.329157651 -669.329157651 Force two-norm initial, final = 1.12677 2.56854e-05 Force max component initial, final = 1.03147 1.52655e-05 Final line search alpha, max atom move = 1 1.52655e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.376 | 59.376 | 59.376 | 0.0 | 99.85 Neigh | 0.013528 | 0.013528 | 0.013528 | 0.0 | 0.02 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.04 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.00 Other | | 0.05233 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9736 ave 9736 max 9736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9736 Ave neighs/atom = 83.931 Neighbor list builds = 50 Dangerous builds = 30 variable Ecur equal ${pe_metal} variable Ecur equal -669.329157650509 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.329157650509-${Eini})/${Area} variable SFED equal (-669.329157650509--670.52711111505)/${Area} variable SFED equal (-669.329157650509--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (27-1)/${n_incr_x} variable totdisp_x equal (27-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 13909 -669.20384 231.70449 231.70449 -323.43225 -97.659215 1116.2049 0 0 14000 -669.20755 -7.8740653 -7.8740653 26.549576 -43.547507 -6.6242656 0 0 14100 -669.20756 1.6472347 1.6472347 2.7829841 2.2254379 -0.066717869 0 0 14200 -669.20756 0.18421581 0.18421581 0.35463587 -0.085331569 0.28334313 0 0 14300 -669.20756 0.078602967 0.078602967 -0.35208584 0.24288654 0.3450082 0 0 14400 -669.20756 0.0069334236 0.0069334236 -0.014624272 0.019916868 0.015507674 0 0 14468 -669.20756 0.0045398884 0.0045398884 0.0086971769 0.012728543 -0.007806055 0 0 Loop time of 53.3744 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.203837292 -669.207561867 -669.207561867 Force two-norm initial, final = 0.976044 2.61836e-05 Force max component initial, final = 0.884255 1.00852e-05 Final line search alpha, max atom move = 1 1.00852e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.292 | 53.292 | 53.292 | 0.0 | 99.85 Neigh | 0.01435 | 0.01435 | 0.01435 | 0.0 | 0.03 Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.00 Other | | 0.0467 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 52 Dangerous builds = 33 variable Ecur equal ${pe_metal} variable Ecur equal -669.207561866595 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.207561866595-${Eini})/${Area} variable SFED equal (-669.207561866595--670.52711111505)/${Area} variable SFED equal (-669.207561866595--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (28-1)/${n_incr_x} variable totdisp_x equal (28-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 14468 -669.10363 162.34387 162.34387 -303.69543 -108.59856 899.32559 0 0 14500 -669.10601 17.538058 17.538058 36.857436 17.730603 -1.9738643 0 0 14600 -669.10612 -0.44820396 -0.44820396 8.2888898 -19.151122 9.5176208 0 0 14700 -669.10612 0.15749977 0.15749977 0.13123806 0.35785319 -0.016591931 0 0 14800 -669.10612 0.32800609 0.32800609 0.33356531 0.5611396 0.089313354 0 0 14900 -669.10612 -0.014783914 -0.014783914 -0.012050243 -0.01620135 -0.01610015 0 0 14920 -669.10612 0.00025976539 0.00025976539 0.00047171214 0.00052848289 -0.00022089887 0 0 Loop time of 41.5832 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.103633399 -669.106118669 -669.106118669 Force two-norm initial, final = 0.799707 1.13984e-06 Force max component initial, final = 0.712541 4.18774e-07 Final line search alpha, max atom move = 1 4.18774e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.514 | 41.514 | 41.514 | 0.0 | 99.83 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 0.03 Comm | 0.01588 | 0.01588 | 0.01588 | 0.0 | 0.04 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.00 Other | | 0.03715 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 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: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 51 Dangerous builds = 27 variable Ecur equal ${pe_metal} variable Ecur equal -669.106118669287 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.106118669287-${Eini})/${Area} variable SFED equal (-669.106118669287--670.52711111505)/${Area} variable SFED equal (-669.106118669287--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (29-1)/${n_incr_x} variable totdisp_x equal (29-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 14920 -669.02398 98.598982 98.598982 -262.05511 -120.43971 678.29176 0 0 15000 -669.02545 2.4661652 2.4661652 2.2324744 2.0787118 3.0873095 0 0 15100 -669.02546 -0.21071607 -0.21071607 -0.19057763 -0.17900545 -0.26256512 0 0 15200 -669.02546 -0.23298328 -0.23298328 -0.13056555 -0.40401736 -0.16436691 0 0 15284 -669.02546 -0.0055993283 -0.0055993283 -0.0092578904 -0.0065695005 -0.00097059388 0 0 Loop time of 34.2458 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -669.023978786 -669.025458152 -669.025458152 Force two-norm initial, final = 0.617529 2.33487e-05 Force max component initial, final = 0.537469 7.33699e-06 Final line search alpha, max atom move = 1 7.33699e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.193 | 34.193 | 34.193 | 0.0 | 99.85 Neigh | 0.0086641 | 0.0086641 | 0.0086641 | 0.0 | 0.03 Comm | 0.012569 | 0.012569 | 0.012569 | 0.0 | 0.04 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.00 Other | | 0.03033 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 30 Dangerous builds = 18 variable Ecur equal ${pe_metal} variable Ecur equal -669.025458152145 variable SFED equal (${Ecur}-${Eini})/${Area} variable SFED equal (-669.025458152145-${Eini})/${Area} variable SFED equal (-669.025458152145--670.52711111505)/${Area} variable SFED equal (-669.025458152145--670.52711111505)/21.4793619699719 variable totdisp_x equal (${i}-1)/${n_incr_x} variable totdisp_x equal (30-1)/${n_incr_x} variable totdisp_x equal (30-1)/49 variable totdisp_y equal (${j}-1)/${n_incr_y} variable totdisp_y equal (1-1)/${n_incr_y} variable totdisp_y equal (1-1)/49 print "${totdisp_x} ${totdisp_y} ${SFED}" append ${outfile} screen no print "${totdisp_x} ${totdisp_y} ${SFED}" append ./output/stack.dat screen no next i jump SELF start_of_loop_x # Apply x-displacement from 2nd step if "$i > 1" then "displace_atoms stack_group move ${inc_x} 0.0 0.0 units box" displace_atoms stack_group move ${inc_x} 0.0 0.0 units box displace_atoms stack_group move -0.0880197081483612 0.0 0.0 units box # Relax in z direction minimize 1e-25 1e-25 10000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal Temp v_temp_metal 15284 -668.96455 49.664179 49.664179 -198.69463 -126.55811 474.24528 0 0 15300 -668.96525 2.5037805 2.5037805 10.00554 3.8085313 -6.3027296 0 0 15400 -668.96531 1.657145 1.657145 1.7304557 -0.11232147 3.3533007 0 0 15500 -668.96531 0.91108631 0.91108631 0.39843229 1.3228646 1.0119621 0 0 15600 -668.96531 -0.045193309 -0.045193309 0.48798692 -0.69456785 0.071001002 0 0 15700 -668.96531 0.044159492 0.044159492 0.036919052 0.013255324 0.082304101 0 0 15800 -668.96531 0.098941841 0.098941841 0.086468688 0.14143026 0.068926574 0 0 15900 -668.96531 0.2303723 0.2303723 0.3770259 0.14401602 0.17007497 0 0 16000 -668.96531 -0.48890642 -0.48890642 -0.39492165 -0.49077456 -0.58102305 0 0 16044 -668.96531 0.012238103 0.012238103 0.00066575189 0.0085293906 0.027519166 0 0 Loop time of 71.2759 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -668.964546156 -668.965313726 -668.965313726 Force two-norm initial, final = 0.444346 2.58809e-05 Force max component initial, final = 0.37581 2.18051e-05 Final line search alpha, max atom move = 1 2.18051e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.176 | 71.176 | 71.176 | 0.0 | 99.86 Neigh | 0.00931 | 0.00931 | 0.00931 | 0.0 | 0.01 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 0.04 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0023258 | 0.0023258 | 0.0023258 | 0.0 | 0.00 Other | | 0.06301 | | | 0.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 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: 9752 ave 9752 max 9752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9752 Ave neighs/atom = 84.069 Neighbor list builds = 34 Dangerous builds = 18