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 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 # 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) = 5.146 | 5.146 | 5.146 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 38.7948 on 1 procs for 100 steps with 2376 atoms Performance: 0.045 ns/day, 538.817 hours/ns, 2.578 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.774 | 38.774 | 38.774 | 0.0 | 99.95 Neigh | 0.010751 | 0.010751 | 0.010751 | 0.0 | 0.03 Comm | 0.0039313 | 0.0039313 | 0.0039313 | 0.0 | 0.01 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0039241 | 0.0039241 | 0.0039241 | 0.0 | 0.01 Other | | 0.001809 | | | 0.00 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 = 89.5589 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) = 6.271 | 6.271 | 6.271 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 0.814693 on 1 procs for 1 steps with 2376 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14511.4866189 -14511.4866189 -14517.4235162 Force two-norm initial, final = 5602.25 5486.97 Force max component initial, final = 5232.05 5109.43 Final line search alpha, max atom move = 1.9113e-07 0.000976563 Iterations, force evaluations = 1 1 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81429 | 0.81429 | 0.81429 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003347 | | | 0.04 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 = 88.9217 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) = 5.162 | 5.162 | 5.162 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 1155.2849 30650.319 -14678.807 354.6642 -14324.143 27.608688 27.60914 32.375311 24678.15 100 790.03926 99869.991 -14678.858 242.5364 -14436.322 27.777994 27.77799 32.017001 24704.857 150 938.86463 -21488.442 -14803.782 288.22472 -14515.557 27.996584 27.995139 31.67008 24822.003 200 420.11331 -790.80799 -14671.687 128.97178 -14542.715 28.126911 28.125909 31.431033 24864.93 250 352.18149 -3244.2491 -14665.007 108.1172 -14556.889 28.222686 28.223673 31.238649 24883.078 300 622.91245 3657.7097 -14758.201 191.22967 -14566.972 28.301771 28.30503 31.07216 24891.363 350 888.25374 26274.358 -14852.568 272.68754 -14579.881 28.370312 28.375107 30.937051 24904.656 400 735.44163 63109.066 -14823.872 225.77532 -14598.097 28.446905 28.45227 30.838015 24959.642 450 804.81905 6221.0364 -14861.113 247.07369 -14614.039 28.543942 28.548719 30.775793 25078.977 500 628.19106 -33912.026 -14814.726 192.85016 -14621.876 28.611997 28.615169 30.74081 25168.642 Loop time of 176.167 on 1 procs for 500 steps with 2376 atoms Performance: 0.049 ns/day, 489.353 hours/ns, 2.838 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.9 | 175.9 | 175.9 | 0.0 | 99.85 Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.10 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 0.01 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.067142 | 0.067142 | 0.067142 | 0.0 | 0.04 Other | | 0.00828 | | | 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 = 86.3923 Neighbor list builds = 16 Dangerous builds = 0 Total wall time: 0:03:37