LAMMPS (1 Feb 2014) 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 2 by 2 MPI processor grid reading atoms ... 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 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 = 5.22718 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 0 0 -9.4477472 -9.4477472 5.2079787 -14.655726 -34059.556 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 Loop time of 0.0313838 on 4 procs for 1 steps with 1500 atoms Pair time (%) = 0.0305235 (97.2589) Neigh time (%) = 0 (0) Comm time (%) = 0.000760198 (2.42226) Outpt time (%) = 4.77433e-05 (0.152127) Other time (%) = 5.23329e-05 (0.166751) Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 259375 ave 259375 max 259375 min Histogram: 4 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 = 6.92136 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 2 0.17033122 -10.093906 -10.093928 2.6584859 -12.752413 -258416.14 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 3 0.37132596 -10.093907 -10.093955 2.658471 -12.752426 -258451.18 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 4 0.65401191 -10.093909 -10.093993 2.6584487 -12.752442 -258502.27 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 5 1.0182646 -10.093912 -10.094043 2.6584191 -12.752462 -258569.36 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 Loop time of 0.215946 on 4 procs for 5 steps with 1500 atoms Pair time (%) = 0.152745 (70.7329) Neigh time (%) = 0 (0) Comm time (%) = 0.00467187 (2.16344) Outpt time (%) = 0.000242293 (0.112201) Other time (%) = 0.058287 (26.9915) Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 259375 ave 259375 max 259375 min Histogram: 4 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 # should minimize to higher tolerance in practice #minimize 1.0e-12 1.0e-18 1000 10000 minimize 1.0e-4 1.0e-6 1000 10000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) Memory usage per processor = 7.6363 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 7 1.4639339 -10.094807 -10.094996 2.6556904 -12.750686 -259455.34 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 Loop time of 0.121192 on 4 procs for 1 steps with 1500 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0941049618 -10.0941049618 -10.0949959801 Force two-norm initial, final = 5418.49 5437.46 Force max component initial, final = 4082.68 4098.38 Final line search alpha, max atom move = 4.89874e-08 0.000200769 Iterations, force evaluations = 1 1 Pair time (%) = 0.0610258 (50.3547) Neigh time (%) = 0 (0) Comm time (%) = 0.00184089 (1.51899) Outpt time (%) = 0 (0) Other time (%) = 0.0583253 (48.1264) Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 259375 ave 259375 max 259375 min Histogram: 4 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 min_modify dmax 0.005 line quadratic #dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz #dump_modify 1 element Hf O #dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 2 element Hf O #dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 2 element Hf O velocity all create 300.1 2398378 run 10 Memory usage per processor = 6.92136 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 7 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 8 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 9 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 10 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 11 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 12 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 13 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 14 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 15 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 16 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 17 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 Loop time of 0.431377 on 4 procs for 10 steps with 1500 atoms Pair time (%) = 0.305476 (70.8142) Neigh time (%) = 0 (0) Comm time (%) = 0.00917089 (2.12596) Outpt time (%) = 0.000487924 (0.113108) Other time (%) = 0.116242 (26.9467) Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 259375 ave 259375 max 259375 min Histogram: 4 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