LAMMPS (5 Oct 2016) 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 Reading potential file ffield.comb with DATE: 2011-02-22 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 Neighbor list info ... 1 neighbor list requests update every 10 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25 -> bins = 5 5 5 Memory usage per processor = 6.45428 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 Loop time of 0.0431705 on 4 procs for 1 steps with 1500 atoms Performance: 0.400 ns/day, 59.959 hours/ns, 23.164 timesteps/s 99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041113 | 0.041747 | 0.04291 | 0.3 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016999 | 0.0013372 | 0.001966 | 1.9 | 3.10 Output | 4.2915e-05 | 4.4703e-05 | 4.7922e-05 | 0.0 | 0.10 Modify | 1.502e-05 | 2.3365e-05 | 2.9087e-05 | 0.1 | 0.05 Other | | 1.83e-05 | | | 0.04 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 = 7.07928 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 Loop time of 0.282798 on 4 procs for 5 steps with 1500 atoms Performance: 0.306 ns/day, 78.555 hours/ns, 17.680 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20467 | 0.20595 | 0.20674 | 0.2 | 72.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016997 | 0.0024779 | 0.003768 | 1.7 | 0.88 Output | 0.00022483 | 0.00023055 | 0.00024247 | 0.0 | 0.08 Modify | 0.074072 | 0.074082 | 0.074091 | 0.0 | 26.20 Other | | 5.567e-05 | | | 0.02 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:168) Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25 -> bins = 5 5 5 Memory usage per processor = 8.20428 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 Loop time of 0.159283 on 4 procs for 1 steps with 1500 atoms 99.8% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10.0414727016 -10.0414727016 -10.0419532985 Force two-norm initial, final = 2625.99 2625.45 Force max component initial, final = 1915.33 1916.61 Final line search alpha, max atom move = 1.04421e-07 0.000200134 Iterations, force evaluations = 1 1 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082013 | 0.082956 | 0.083975 | 0.3 | 52.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003221 | 0.0013521 | 0.0022871 | 2.2 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.074703 | 0.074712 | 0.074719 | 0.0 | 46.91 Other | | 0.000263 | | | 0.17 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 Neighbor list info ... 1 neighbor list requests update every 10 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 binsize = 6.25 -> bins = 5 5 5 Memory usage per processor = 7.07928 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 10 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 11 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 12 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 13 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 14 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 Loop time of 0.572819 on 4 procs for 10 steps with 1500 atoms Performance: 0.302 ns/day, 79.558 hours/ns, 17.458 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41014 | 0.41529 | 0.42112 | 0.6 | 72.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017653 | 0.0076357 | 0.012777 | 4.8 | 1.33 Output | 0.00045943 | 0.00046003 | 0.00046039 | 0.0 | 0.08 Modify | 0.1493 | 0.14933 | 0.14935 | 0.0 | 26.07 Other | | 0.0001076 | | | 0.02 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 Total wall time: 0:00:02