LAMMPS (10 Sep 2010) units metal atom_style charge dimension 3 boundary p p p read_data data.m-HfO2 triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0) 1 by 1 by 1 processor grid 1500 atoms #read_data data.t-HfO2 #read_data data.c-HfO2 mass 1 178.0 group type1 type 1 500 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 mass 2 16.00 group type2 type 2 1000 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 pair_style comb pair_coeff * * ffield.comb Hf O neighbor 0.5 bin neigh_modify every 10 delay 10 check yes timestep 0.00020 #dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 element Hf O thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2 thermo_modify norm yes fix 1 all nvt temp 300.0 300.0 0.1 thermo 1 run 1 Memory usage per processor = 6.89154 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 0 0 -9.8329611 -9.8329611 4.8227648 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 Loop time of 0.546675 on 1 procs for 1 steps with 1500 atoms Pair time (%) = 0.546282 (99.9281) Neigh time (%) = 0 (0) Comm time (%) = 0.00017786 (0.0325349) Outpt time (%) = 9.60827e-05 (0.0175758) Other time (%) = 0.000118971 (0.0217626) Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10100 ave 10100 max 10100 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: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037500 Ave neighs/atom = 691.667 Neighbor list builds = 0 Dangerous builds = 0 fix 2 all qeq/comb 1 0.003 file fq.out run 5 Memory usage per processor = 7.7117 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677 2 0.46103391 -9.9338761 -9.9339356 2.1340615 -12.067997 -399232.34 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677 3 1.2357276 -9.9338798 -9.9340394 2.1339831 -12.068023 -398831.5 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677 4 2.4216327 -9.9338857 -9.9341985 2.1338653 -12.068064 -398238.96 17627.802 25.642 25.957 26.4845 -4.46691 3.2601311 -1.6300656 5 4.0158933 -9.9338815 -9.9344003 2.1336856 -12.068086 -397454.93 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 6 6.0146939 -9.9338794 -9.9346563 2.1334629 -12.068119 -396477.31 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 Loop time of 4.5025 on 1 procs for 5 steps with 1500 atoms Pair time (%) = 2.71886 (60.3855) Neigh time (%) = 0 (0) Comm time (%) = 0.000733852 (0.0162988) Outpt time (%) = 0.000444412 (0.00987034) Other time (%) = 1.78246 (39.5883) Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10100 ave 10100 max 10100 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: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037500 Ave neighs/atom = 691.667 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 fix 1 all box/relax aniso 0.0 vmax 0.0002 minimize 1.0e-12 1.0e-18 1000 10000 Memory usage per processor = 9.18798 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 6 6.0146939 -10.070461 -10.071238 1.978649 -12.049887 -453007.2 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 7 6.0146939 -10.091347 -10.092124 1.9597502 -12.051874 -263170.24 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 8 6.0146939 -10.09497 -10.095747 1.9575878 -12.053335 -167913.12 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 9 6.0146939 -10.098056 -10.098833 1.9582861 -12.057119 -188050 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 10 6.0146939 -10.098434 -10.099211 1.9582299 -12.057441 -178301.71 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 11 6.0146939 -10.098434 -10.099211 1.9582299 -12.057441 -178301.71 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 Loop time of 22.3239 on 1 procs for 5 steps with 1500 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10.0712383846 -10.0992114169 -10.0992114169 Force two-norm initial, final = 163.811 26.5741 Force max component initial, final = 8.31614 2.13371 Final line search alpha, max atom move = 2.23478e-08 4.76837e-08 Iterations, force evaluations = 5 40 Pair time (%) = 22.314 (99.956) Neigh time (%) = 0 (0) Comm time (%) = 0.00569868 (0.0255273) Outpt time (%) = 0.000417233 (0.001869) Other time (%) = 0.0037148 (0.0166405) Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10100 ave 10100 max 10100 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: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1037500 Ave neighs/atom = 691.667 Neighbor list builds = 0 Dangerous builds = 0