LAMMPS (13 Apr 2017) 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 2 by 2 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 # 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 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 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) = 3.922 | 3.922 | 3.922 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 10 301.16725 23582.084 -14374.431 92.456192 -14281.975 27.5622 27.5622 32.5457 24724.15 20 304.58237 25059.749 -14375.479 93.504609 -14281.974 27.5622 27.5622 32.5457 24724.15 30 312.41477 26504.358 -14377.883 95.9091 -14281.974 27.5622 27.5622 32.5457 24724.15 40 327.67099 26687.057 -14382.566 100.59265 -14281.974 27.5622 27.5622 32.5457 24724.15 50 352.32125 22677.292 -14390.134 108.1601 -14281.974 27.5622 27.5622 32.5457 24724.15 60 388.40592 12472.705 -14401.211 119.23784 -14281.973 27.5622 27.5622 32.5457 24724.15 70 439.97199 -1520.4694 -14417.04 135.06825 -14281.972 27.5622 27.5622 32.5457 24724.15 80 513.34361 -16733.316 -14439.564 157.59282 -14281.971 27.5622 27.5622 32.5457 24724.15 90 613.3542 -31099.591 -14470.267 188.29535 -14281.971 27.5622 27.5622 32.5457 24724.15 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 Loop time of 8.92317 on 4 procs for 100 steps with 2376 atoms Performance: 0.194 ns/day, 123.933 hours/ns, 11.207 timesteps/s 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8912 | 8.9 | 8.9064 | 0.2 | 99.74 Neigh | 0.0027034 | 0.0028808 | 0.0032032 | 0.4 | 0.03 Comm | 0.010964 | 0.017648 | 0.026568 | 5.0 | 0.20 Output | 0.00037575 | 0.00047809 | 0.00053835 | 0.0 | 0.01 Modify | 0.00099134 | 0.001001 | 0.0010085 | 0.0 | 0.01 Other | | 0.001162 | | | 0.01 Nlocal: 594 ave 599 max 589 min Histogram: 1 0 0 0 0 2 0 0 0 1 Nghost: 2290.25 ave 2296 max 2282 min Histogram: 1 0 0 0 1 0 0 0 1 1 Neighs: 26671.5 ave 26934 max 26495 min Histogram: 1 0 0 2 0 0 0 0 0 1 FullNghs: 53343 ave 53828 max 52922 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 213372 Ave neighs/atom = 89.803 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 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 100 741.02836 -42358.226 -14509.464 227.4904 -14281.973 27.5622 27.5622 32.5457 24724.15 101 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 Loop time of 0.193516 on 4 procs for 1 steps with 2376 atoms 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14509.46351 -14509.46351 -14515.3978891 Force two-norm initial, final = 5602.69 5487.77 Force max component initial, final = 5235.27 5113.06 Final line search alpha, max atom move = 1.91012e-07 0.000976657 Iterations, force evaluations = 1 1 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19287 | 0.19299 | 0.19318 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014043 | 0.00033247 | 0.00045896 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001886 | | | 0.10 Nlocal: 594 ave 601 max 586 min Histogram: 1 0 0 0 0 1 1 0 0 1 Nghost: 2263.25 ave 2271 max 2251 min Histogram: 1 0 0 0 0 0 1 0 1 1 Neighs: 26425.8 ave 26807 max 26121 min Histogram: 1 0 0 1 1 0 0 0 0 1 FullNghs: 52851.5 ave 53580 max 52175 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 211406 Ave neighs/atom = 88.9756 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) = 3.937 | 3.937 | 3.937 Mbytes Step Temp Press PotEng KinEng TotEng Lx Ly Lz Volume 0 741.02836 -39686.588 -14515.398 227.4904 -14287.907 27.569587 27.569656 32.513154 24712.729 50 1157.347 29332.549 -14679.321 355.29725 -14324.024 27.60903 27.609325 32.375509 24678.772 100 777.55858 101883.12 -14674.854 238.70492 -14436.149 27.778518 27.777373 32.017262 24704.976 150 945.49014 -18305.383 -14806.687 290.25871 -14516.428 27.998313 27.99535 31.670225 24823.838 200 427.46608 -4045.0095 -14674.887 131.22903 -14543.658 28.130283 28.127147 31.431578 24869.438 250 362.82166 -7283.1332 -14669.07 111.38365 -14557.687 28.225232 28.222707 31.238451 24884.314 300 626.2858 7228.0309 -14760.128 192.26526 -14567.862 28.302384 28.299949 31.070038 24885.734 350 859.84293 30084.735 -14845.064 263.96563 -14581.099 28.372349 28.369334 30.934424 24899.261 400 755.26136 54745.408 -14830.701 231.85983 -14598.842 28.450301 28.448361 30.836159 24957.691 450 802.52344 5690.2863 -14860.193 246.36895 -14613.824 28.542311 28.541672 30.773339 25069.354 500 631.84734 -31473.795 -14816.101 193.97261 -14622.128 28.605857 28.605891 30.737955 25152.746 Loop time of 39.7881 on 4 procs for 500 steps with 2376 atoms Performance: 0.217 ns/day, 110.522 hours/ns, 12.567 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.617 | 39.633 | 39.653 | 0.2 | 99.61 Neigh | 0.043624 | 0.046792 | 0.051708 | 1.4 | 0.12 Comm | 0.05215 | 0.072616 | 0.092142 | 5.6 | 0.18 Output | 0.00042915 | 0.00045079 | 0.00051546 | 0.0 | 0.00 Modify | 0.029836 | 0.030341 | 0.03094 | 0.2 | 0.08 Other | | 0.004489 | | | 0.01 Nlocal: 594 ave 606 max 582 min Histogram: 1 0 0 0 1 1 0 0 0 1 Nghost: 2226 ave 2238 max 2214 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 25652.8 ave 26129 max 25153 min Histogram: 1 0 0 0 1 1 0 0 0 1 FullNghs: 51305.5 ave 52398 max 50251 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 205222 Ave neighs/atom = 86.3729 Neighbor list builds = 16 Dangerous builds = 0 Total wall time: 0:00:49