LAMMPS (3 Nov 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # variable T_depart equal 300 variable dt equal 0.0002 variable a equal 4.5937 variable c equal 2.9587 variable ca equal ${c}/${a} variable ca equal 2.9587/${a} variable ca equal 2.9587/4.5937 variable nx equal 6 variable ny equal 6 variable nz equal 11 variable bx equal ${a}*${nx} variable bx equal 4.5937*${nx} variable bx equal 4.5937*6 variable by equal ${a}*${ny} variable by equal 4.5937*${ny} variable by equal 4.5937*6 variable bz equal ${c}*${nz} variable bz equal 2.9587*${nz} variable bz equal 2.9587*11 # ======================================================================= units metal atom_style atomic dimension 3 boundary p p p lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0 region box_vide prism 0 27.5622 0 ${by} 0 ${bz} 0.0 0.0 0.0 region box_vide prism 0 27.5622 0 27.5622 0 ${bz} 0.0 0.0 0.0 region box_vide prism 0 27.5622 0 27.5622 0 32.5457 0.0 0.0 0.0 create_box 2 box_vide Created triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid #lattice sc 1.0 #region box_TiO2 block 0 ${bx} 0 ${by} 0 ${bz} # titanium atoms lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.0 0.0 0.0 basis 0.5 0.5 0.5 Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 create_atoms 2 region box_vide Created 792 atoms using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) create_atoms CPU = 0.000 seconds # Oxygen atoms lattice custom ${a} origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 ${ca} basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 lattice custom 4.5937 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 0.644077758669482 basis 0.30478 0.30478 0.0 basis 0.69522 0.69522 0.0 basis 0.19522 0.80478 0.5 basis 0.80478 0.19522 0.5 Lattice spacing in x,y,z = 4.5937 4.5937 2.9587 create_atoms 1 region box_vide Created 1584 atoms using lattice units in triclinic box = (0 0 0) to (27.5622 27.5622 32.5457) with tilt (0 0 0) create_atoms CPU = 0.000 seconds mass 1 16.00 group Oxy type 1 1584 atoms in group Oxy mass 2 47.867 group Ti type 2 792 atoms in group Ti velocity all create ${T_depart} 277387 velocity all create 300 277387 pair_style meam/spline pair_coeff * * TiO.meam.spline O Ti Reading meam/spline potential file TiO.meam.spline with DATE: 2016-06-05 neighbor 0.5 bin neigh_modify every 2 delay 0 check yes timestep ${dt} timestep 0.0002 thermo_style custom step temp press pe ke etotal lx ly lz vol thermo 10 #dump 5 all custom 500 boxAlpha_alumina.lammpstrj id type q x y z fix 3 all nve run 100 Neighbor list info ... update: every = 2 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.175 | 5.175 | 5.175 Mbytes Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 0 300 22403.656 -14374.073 92.097853 -14281.975 27.5622 27.5622 32.5457 24724.15 10 301.41345 23612.297 -14374.507 92.531772 -14281.975 27.5622 27.5622 32.5457 24724.15 20 305.11674 25127.832 -14375.643 93.668657 -14281.974 27.5622 27.5622 32.5457 24724.15 30 313.28903 26655.89 -14378.151 96.17749 -14281.974 27.5622 27.5622 32.5457 24724.15 40 328.94567 26999.049 -14382.957 100.98397 -14281.974 27.5622 27.5622 32.5457 24724.15 50 354.05827 23023.294 -14390.667 108.69336 -14281.974 27.5622 27.5622 32.5457 24724.15 60 390.48404 13594.655 -14401.849 119.87581 -14281.973 27.5622 27.5622 32.5457 24724.15 70 442.69928 151.15709 -14417.877 135.90551 -14281.972 27.5622 27.5622 32.5457 24724.15 80 516.89551 -14984.124 -14440.654 158.68322 -14281.971 27.5622 27.5622 32.5457 24724.15 90 618.22135 -29948.066 -14471.76 189.78953 -14281.971 27.5622 27.5622 32.5457 24724.15 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 Loop time of 25.3398 on 1 procs for 100 steps with 2376 atoms Performance: 0.068 ns/day, 351.941 hours/ns, 3.946 timesteps/s, 9.377 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.324 | 25.324 | 25.324 | 0.0 | 99.94 Neigh | 0.0079644 | 0.0079644 | 0.0079644 | 0.0 | 0.03 Comm | 0.0030695 | 0.0030695 | 0.0030695 | 0.0 | 0.01 Output | 0.00032829 | 0.00032829 | 0.00032829 | 0.0 | 0.00 Modify | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.01 Other | | 0.00137 | | | 0.01 Nlocal: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106396 ave 106396 max 106396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212792 ave 212792 max 212792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212792 Ave neighs/atom = 89.558923 Neighbor list builds = 1 Dangerous builds = 0 unfix 3 fix 1 all box/relax tri 0.0 vmax 0.001 minimize 1.0e-3 1.0e-5 1000 10000 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Per MPI rank memory allocation (min/avg/max) = 6.3 | 6.3 | 6.3 Mbytes Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 100 747.6193 -41964.291 -14511.487 229.51378 -14281.973 27.5622 27.5622 32.5457 24724.15 101 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 Loop time of 0.515558 on 1 procs for 1 steps with 2376 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14511.4866189158 -14511.4866189158 -14517.4235162115 Force two-norm initial, final = 5602.2481 5486.9746 Force max component initial, final = 5232.0514 5109.4284 Final line search alpha, max atom move = 1.9112962e-07 0.00097656312 Iterations, force evaluations = 1 1 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51518 | 0.51518 | 0.51518 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.888e-05 | 6.888e-05 | 6.888e-05 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003093 | | | 0.06 Nlocal: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105639 ave 105639 max 105639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211278 ave 211278 max 211278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211278 Ave neighs/atom = 88.921717 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 reset_timestep 0 thermo 50 fix 3 all npt temp 300 300 0.1 aniso 1.0 1.0 1.0 run 500 Per MPI rank memory allocation (min/avg/max) = 5.19 | 5.19 | 5.19 Mbytes Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 0 747.6193 -39284.65 -14517.424 229.51378 -14287.91 27.569615 27.569695 32.513154 24712.789 50 1155.2878 30637.502 -14678.803 354.6651 -14324.138 27.608715 27.609165 32.375366 24678.238 100 790.04907 99856.609 -14678.837 242.53941 -14436.297 27.777983 27.777976 32.017141 24704.942 150 938.88715 -21502.296 -14803.769 288.23164 -14515.537 27.996567 27.995118 31.67022 24822.079 200 420.1181 -791.77075 -14671.671 128.97325 -14542.698 28.126851 28.125845 31.431177 24864.936 250 352.17802 -3234.483 -14664.99 108.11613 -14556.874 28.222575 28.223558 31.238791 24882.993 300 622.92198 3667.4381 -14758.193 191.23259 -14566.96 28.301663 28.304917 31.072279 24891.264 350 888.27299 26277.515 -14852.568 272.69345 -14579.875 28.370265 28.375054 30.937123 24904.626 400 735.44199 63107.92 -14823.872 225.77543 -14598.097 28.44692 28.452281 30.838022 24959.67 450 804.82182 6213.5499 -14861.115 247.07454 -14614.04 28.543993 28.548769 30.775738 25079.021 500 628.1908 -33923.393 -14814.724 192.85008 -14621.874 28.612082 28.615255 30.740711 25168.712 Loop time of 112.349 on 1 procs for 500 steps with 2376 atoms Performance: 0.077 ns/day, 312.081 hours/ns, 4.450 timesteps/s, 10.574 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.82 Neigh | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.12 Comm | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.01 Output | 0.00029334 | 0.00029334 | 0.00029334 | 0.0 | 0.00 Modify | 0.053182 | 0.053182 | 0.053182 | 0.0 | 0.05 Other | | 0.005153 | | | 0.00 Nlocal: 2376 ave 2376 max 2376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4358 ave 4358 max 4358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102634 ave 102634 max 102634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205268 ave 205268 max 205268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205268 Ave neighs/atom = 86.392256 Neighbor list builds = 16 Dangerous builds = 0 Total wall time: 0:02:19