forked from lijiext/lammps
292 lines
29 KiB
Groff
292 lines
29 KiB
Groff
LAMMPS (10 Jan 2012)
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.m-HfO2
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triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
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1 by 2 by 2 MPI processor grid
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1500 atoms
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#read_data data.t-HfO2
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#read_data data.c-HfO2
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mass 1 178.0
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group type1 type 1
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500 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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1000 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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pair_style comb
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pair_coeff * * ffield.comb Hf O
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neighbor 0.5 bin
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neigh_modify every 10 delay 10 check yes
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timestep 0.00020
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#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 element Hf O
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
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thermo_modify norm yes
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fix 1 all nvt temp 300.0 300.0 0.1
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thermo 1
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run 1
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Memory usage per processor = 416.525 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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0 0 -10.375148 -10.375148 4.2805776 -14.655726 -402517.96 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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Loop time of 0.0318046 on 4 procs for 1 steps with 1500 atoms
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Pair time (%) = 0.030692 (96.502)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00102538 (3.224)
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Outpt time (%) = 3.89218e-05 (0.122378)
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Other time (%) = 4.82202e-05 (0.151614)
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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fix 2 all qeq/comb 1 0.003 file fq.out
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run 5
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Memory usage per processor = 416.923 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 2.480664 -1.240332
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2 1.332821 -11.209515 -11.209687 -3.2054666 -8.0042207 -1191111.8 17627.802 25.642 25.957 26.4845 -4.46691 2.480664 -1.240332
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3 4.354723 -11.20952 -11.210083 -3.2057752 -8.0043075 -1189669.1 17627.802 25.642 25.957 26.4845 -4.46691 2.4806442 -1.2403221
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4 9.3099681 -11.2095 -11.210703 -3.206296 -8.0044071 -1187480.4 17627.802 25.642 25.957 26.4845 -4.46691 2.4805928 -1.2402964
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5 16.179541 -11.209458 -11.211548 -3.2070561 -8.0044916 -1184541.9 17627.802 25.642 25.957 26.4845 -4.46691 2.4805273 -1.2402636
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6 24.937669 -11.209421 -11.212642 -3.2080101 -8.0046317 -1180839.7 17627.802 25.642 25.957 26.4845 -4.46691 2.4804545 -1.2402272
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Loop time of 0.665697 on 4 procs for 5 steps with 1500 atoms
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Pair time (%) = 0.150524 (22.6115)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00534689 (0.803202)
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Outpt time (%) = 0.000192285 (0.0288847)
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Other time (%) = 0.509634 (76.5564)
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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fix 1 all box/relax aniso 0.0 vmax 0.0002
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minimize 1.0e-12 1.0e-18 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
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Memory usage per processor = 417.638 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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6 24.937669 -11.119392 -11.122613 -3.7917885 -7.3308248 -1331535.2 17627.802 25.642 25.957 26.4845 -4.46691 2.4804545 -1.2402272
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7 24.937669 -11.124364 -11.127585 -3.7966203 -7.3309649 -1319068.8 17619.914 25.636872 25.952494 26.482541 -4.46691 2.4804545 -1.2402272
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8 24.937669 -11.12929 -11.132511 -3.8014047 -7.3311063 -1306249 17612.011 25.631743 25.947986 26.480559 -4.46691 2.4804545 -1.2402272
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9 24.937669 -11.134167 -11.137388 -3.8061404 -7.3312478 -1293080.4 17604.094 25.626615 25.943476 26.478554 -4.46691 2.4804545 -1.2402272
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10 24.937669 -11.138994 -11.142216 -3.8108264 -7.3313893 -1279568.8 17596.16 25.621486 25.938963 26.476524 -4.46691 2.4804545 -1.2402272
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11 24.937669 -11.143771 -11.146993 -3.8154614 -7.3315313 -1265720.4 17588.21 25.616358 25.934448 26.474468 -4.46691 2.4804545 -1.2402272
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12 24.937669 -11.148496 -11.151717 -3.8200446 -7.3316729 -1251540.8 17580.241 25.61123 25.92993 26.472385 -4.46691 2.4804545 -1.2402272
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13 24.937669 -11.153513 -11.156734 -3.8249183 -7.3318161 -1237144.2 17572.254 25.606101 25.925408 26.470273 -4.46691 2.4804545 -1.2402272
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14 24.937669 -11.16005 -11.163272 -3.8313134 -7.3319582 -1222915.3 17564.247 25.600973 25.920884 26.46813 -4.46691 2.4804545 -1.2402272
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15 24.937669 -11.16669 -11.169911 -3.8378099 -7.332101 -1208411.1 17556.216 25.595844 25.916354 26.465954 -4.46691 2.4804545 -1.2402272
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16 24.937669 -11.176313 -11.179534 -3.8472905 -7.3322435 -1194529.9 17548.16 25.590716 25.911819 26.463742 -4.46691 2.4804545 -1.2402272
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17 24.937669 -11.189963 -11.193184 -3.8607982 -7.3323858 -1181590.6 17540.074 25.585588 25.907276 26.461489 -4.46691 2.4804545 -1.2402272
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18 24.937669 -11.198449 -11.20167 -3.8691419 -7.332528 -1166711 17531.951 25.580459 25.902722 26.459188 -4.46691 2.4804545 -1.2402272
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19 24.937669 -11.205262 -11.208484 -3.8758138 -7.3326699 -1151023.9 17523.796 25.575331 25.89816 26.456843 -4.46691 2.4804545 -1.2402272
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20 24.937669 -11.212314 -11.215535 -3.8827236 -7.3328117 -1135134.5 17515.611 25.570202 25.893592 26.454455 -4.46691 2.4804545 -1.2402272
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21 24.937669 -11.218016 -11.221237 -3.8882845 -7.3329526 -1118552.5 17507.392 25.565074 25.889016 26.45202 -4.46691 2.4804545 -1.2402272
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22 24.937669 -11.222659 -11.225881 -3.8927875 -7.333093 -1101383.9 17499.139 25.559946 25.884434 26.449538 -4.46691 2.4804545 -1.2402272
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23 24.937669 -11.226952 -11.230173 -3.8969397 -7.3332337 -1083865.1 17490.854 25.554817 25.879846 26.447008 -4.46691 2.4804545 -1.2402272
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24 24.937669 -11.231023 -11.234244 -3.9008707 -7.3333736 -1066045.2 17482.533 25.549689 25.875252 26.444426 -4.46691 2.4804545 -1.2402272
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25 24.937669 -11.235033 -11.238254 -3.9047394 -7.3335144 -1047983.4 17474.175 25.54456 25.870652 26.441792 -4.46691 2.4804545 -1.2402272
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26 24.937669 -11.238979 -11.242201 -3.9085455 -7.333655 -1029686.9 17465.779 25.539432 25.866046 26.4391 -4.46691 2.4804545 -1.2402272
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27 24.937669 -11.242863 -11.246084 -3.9122887 -7.3337956 -1011163.7 17457.34 25.534304 25.861433 26.436349 -4.46691 2.4804545 -1.2402272
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28 24.937669 -11.246686 -11.249907 -3.9159688 -7.3339381 -992422.88 17448.858 25.529175 25.856812 26.433534 -4.46691 2.4804545 -1.2402272
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29 24.937669 -11.250446 -11.253668 -3.9195856 -7.3340819 -973472.02 17440.328 25.524047 25.852184 26.430652 -4.46691 2.4804545 -1.2402272
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30 24.937669 -11.254146 -11.257367 -3.923139 -7.3342279 -954319.47 17431.749 25.518918 25.847547 26.427699 -4.46691 2.4804545 -1.2402272
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31 24.937669 -11.257781 -11.261003 -3.9266292 -7.3343734 -934971.89 17423.116 25.51379 25.842902 26.424669 -4.46691 2.4804545 -1.2402272
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32 24.937669 -11.261355 -11.264576 -3.9300563 -7.3345201 -915438.13 17414.426 25.508662 25.838247 26.421559 -4.46691 2.4804545 -1.2402272
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33 24.937669 -11.264868 -11.268089 -3.9334206 -7.3346683 -895726.51 17405.675 25.503533 25.833583 26.418362 -4.46691 2.4804545 -1.2402272
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34 24.937669 -11.268319 -11.27154 -3.9367223 -7.3348175 -875844.65 17396.86 25.498405 25.828908 26.415072 -4.46691 2.4804545 -1.2402272
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35 24.937669 -11.271708 -11.27493 -3.9399621 -7.3349676 -855800.42 17387.974 25.493276 25.824221 26.411684 -4.46691 2.4804545 -1.2402272
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36 24.937669 -11.275035 -11.278257 -3.9431406 -7.3351162 -835600.16 17379.014 25.488148 25.819523 26.40819 -4.46691 2.4804545 -1.2402272
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37 24.937669 -11.278302 -11.281523 -3.9462585 -7.3352643 -815252.4 17369.973 25.48302 25.814811 26.404583 -4.46691 2.4804545 -1.2402272
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38 24.937669 -11.281508 -11.284729 -3.949317 -7.3354119 -794764.78 17360.845 25.477891 25.810085 26.400852 -4.46691 2.4804545 -1.2402272
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39 24.937669 -11.284657 -11.287878 -3.9523172 -7.335561 -774146.03 17351.623 25.472763 25.805345 26.396989 -4.46691 2.4804545 -1.2402272
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40 24.937669 -11.28775 -11.290971 -3.9552606 -7.3357107 -753402.85 17342.3 25.467634 25.800587 26.392983 -4.46691 2.4804545 -1.2402272
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41 24.937669 -11.290789 -11.294011 -3.9581487 -7.3358619 -732542.91 17332.865 25.462506 25.795813 26.388822 -4.46691 2.4804545 -1.2402272
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42 24.937669 -11.293778 -11.296999 -3.9609838 -7.3360152 -711573.18 17323.31 25.457378 25.791019 26.384491 -4.46691 2.4804545 -1.2402272
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43 24.937669 -11.296716 -11.299937 -3.9637679 -7.3361695 -690499.53 17313.623 25.452249 25.786204 26.379975 -4.46691 2.4804545 -1.2402272
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44 24.937669 -11.299611 -11.302832 -3.966504 -7.3363285 -669329.96 17303.791 25.447121 25.781367 26.375256 -4.46691 2.4804545 -1.2402272
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45 24.937669 -11.302465 -11.305686 -3.9691953 -7.336491 -648069.16 17293.8 25.441992 25.776504 26.370314 -4.46691 2.4804545 -1.2402272
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46 24.937669 -11.30528 -11.308502 -3.9718455 -7.3366562 -626720.99 17283.632 25.436864 25.771614 26.365124 -4.46691 2.4804545 -1.2402272
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47 24.937669 -11.307978 -11.311199 -3.9743804 -7.3368185 -605946.37 17273.585 25.431893 25.766844 26.359827 -4.46691 2.4804545 -1.2402272
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48 24.937669 -11.310512 -11.313733 -3.9767586 -7.3369747 -586171.83 17263.86 25.427179 25.76229 26.35453 -4.46691 2.4804545 -1.2402272
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49 24.937669 -11.312898 -11.31612 -3.978995 -7.3371247 -567358.74 17254.444 25.422709 25.757942 26.349233 -4.46691 2.4804545 -1.2402272
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50 24.937669 -11.315151 -11.318372 -3.9811032 -7.337269 -549468.1 17245.321 25.418472 25.753791 26.343936 -4.46691 2.4804545 -1.2402272
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51 24.937669 -11.317282 -11.320503 -3.9830955 -7.3374078 -532460.71 17236.477 25.414458 25.749827 26.33864 -4.46691 2.4804545 -1.2402272
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52 24.937669 -11.319303 -11.322525 -3.9849831 -7.3375416 -516297.54 17227.899 25.410655 25.746041 26.333343 -4.46691 2.4804545 -1.2402272
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53 24.937669 -11.321225 -11.324447 -3.9867761 -7.3376707 -500940.12 17219.573 25.407053 25.742425 26.328046 -4.46691 2.4804545 -1.2402272
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54 24.937669 -11.323058 -11.326279 -3.9884836 -7.3377956 -486350.73 17211.488 25.403642 25.738971 26.322749 -4.46691 2.4804545 -1.2402272
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55 24.937669 -11.32481 -11.328031 -3.9901141 -7.3379171 -472493.07 17203.631 25.400413 25.735671 26.317452 -4.46691 2.4804545 -1.2402272
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56 24.937669 -11.326489 -11.32971 -3.9916749 -7.3380352 -459331.31 17195.991 25.397358 25.732517 26.312155 -4.46691 2.4804545 -1.2402272
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57 24.937669 -11.328102 -11.331323 -3.9931729 -7.3381501 -446830.89 17188.558 25.394466 25.729502 26.306858 -4.46691 2.4804545 -1.2402272
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58 24.937669 -11.329654 -11.332876 -3.9946142 -7.3382614 -434958.48 17181.322 25.391731 25.72662 26.301561 -4.46691 2.4804545 -1.2402272
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59 24.937669 -11.331153 -11.334374 -3.9960043 -7.3383695 -423682.29 17174.272 25.389145 25.723864 26.296264 -4.46691 2.4804545 -1.2402272
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60 24.937669 -11.332601 -11.335823 -3.9973482 -7.3384745 -412971.91 17167.399 25.386699 25.721228 26.290967 -4.46691 2.4804545 -1.2402272
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61 24.937669 -11.334006 -11.337227 -3.9986504 -7.3385765 -402798.3 17160.695 25.384388 25.718706 26.285671 -4.46691 2.4804545 -1.2402272
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62 24.937669 -11.335369 -11.338591 -3.999915 -7.3386757 -393133.76 17154.152 25.382205 25.716293 26.280374 -4.46691 2.4804545 -1.2402272
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63 24.937669 -11.336696 -11.339918 -4.0011456 -7.3387722 -383951.94 17147.76 25.380142 25.713983 26.275077 -4.46691 2.4804545 -1.2402272
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64 24.937669 -11.33799 -11.341212 -4.0023455 -7.3388662 -375227.79 17141.513 25.378195 25.711772 26.26978 -4.46691 2.4804545 -1.2402272
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65 24.937669 -11.339254 -11.342475 -4.0035177 -7.3389578 -366937.52 17135.404 25.376357 25.709653 26.264483 -4.46691 2.4804545 -1.2402272
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66 24.937669 -11.340491 -11.343712 -4.0046649 -7.3390471 -359058.56 17129.426 25.374623 25.707624 26.259186 -4.46691 2.4804545 -1.2402272
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67 24.937669 -11.341702 -11.344924 -4.0057895 -7.3391342 -351569.51 17123.572 25.372988 25.70568 26.253889 -4.46691 2.4804545 -1.2402272
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68 24.937669 -11.342892 -11.346113 -4.0068937 -7.3392192 -344450.1 17117.836 25.371447 25.703816 26.248592 -4.46691 2.4804545 -1.2402272
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69 24.937669 -11.344061 -11.347282 -4.0079795 -7.3393023 -337681.13 17112.212 25.369995 25.702029 26.243295 -4.46691 2.4804545 -1.2402272
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70 24.937669 -11.345211 -11.348432 -4.0090487 -7.3393835 -331244.45 17106.696 25.368628 25.700315 26.237998 -4.46691 2.4804545 -1.2402272
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71 24.937669 -11.346345 -11.349567 -4.0101029 -7.3394638 -325123.5 17101.281 25.367342 25.698671 26.232702 -4.46691 2.4804545 -1.2402272
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72 24.937669 -11.347464 -11.350685 -4.0111435 -7.3395417 -319300.89 17095.963 25.366132 25.697093 26.227405 -4.46691 2.4804545 -1.2402272
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73 24.937669 -11.34857 -11.351791 -4.0121718 -7.3396197 -313762.69 17090.736 25.364996 25.695578 26.222108 -4.46691 2.4804545 -1.2402272
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74 24.937669 -11.349662 -11.352883 -4.0131891 -7.3396939 -308492.11 17085.598 25.363929 25.694123 26.216811 -4.46691 2.4804545 -1.2402272
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75 24.937669 -11.350742 -11.353963 -4.0141963 -7.3397671 -303476.96 17080.542 25.362927 25.692725 26.211514 -4.46691 2.4804545 -1.2402272
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76 24.937669 -11.351812 -11.355033 -4.0151946 -7.3398386 -298703.85 17075.566 25.361989 25.691382 26.206217 -4.46691 2.4804545 -1.2402272
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77 24.937669 -11.352873 -11.356094 -4.0161846 -7.3399096 -294161.04 17070.665 25.36111 25.690091 26.20092 -4.46691 2.4804545 -1.2402272
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78 24.937669 -11.353926 -11.357147 -4.0171674 -7.3399796 -289836.52 17065.836 25.360288 25.688849 26.195623 -4.46691 2.4804545 -1.2402272
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79 24.937669 -11.35497 -11.358192 -4.0181434 -7.3400483 -285719.12 17061.075 25.35952 25.687655 26.190326 -4.46691 2.4804545 -1.2402272
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80 24.937669 -11.356008 -11.35923 -4.0191135 -7.340116 -281798.55 17056.379 25.358803 25.686506 26.185029 -4.46691 2.4804545 -1.2402272
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81 24.937669 -11.357041 -11.360262 -4.0200782 -7.340184 -278065.73 17051.745 25.358135 25.685399 26.179733 -4.46691 2.4804545 -1.2402272
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82 24.937669 -11.358068 -11.361289 -4.0210379 -7.3402515 -274510.78 17047.17 25.357514 25.684334 26.174436 -4.46691 2.4804545 -1.2402272
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83 24.937669 -11.35909 -11.362311 -4.0219933 -7.340318 -271124.57 17042.651 25.356936 25.683307 26.169139 -4.46691 2.4804545 -1.2402272
|
|
84 24.937669 -11.360107 -11.363329 -4.0229447 -7.3403841 -267898.97 17038.186 25.356401 25.682318 26.163842 -4.46691 2.4804545 -1.2402272
|
|
85 24.937669 -11.36112 -11.364342 -4.0238925 -7.3404492 -264825.72 17033.771 25.355905 25.681365 26.158545 -4.46691 2.4804545 -1.2402272
|
|
86 24.937669 -11.362129 -11.36535 -4.0248371 -7.3405133 -261897.31 17029.405 25.355448 25.680445 26.153248 -4.46691 2.4804545 -1.2402272
|
|
87 24.937669 -11.363134 -11.366355 -4.0257788 -7.3405765 -259106.64 17025.085 25.355027 25.679558 26.147951 -4.46691 2.4804545 -1.2402272
|
|
88 24.937669 -11.364135 -11.367357 -4.0267179 -7.3406387 -256446.95 17020.808 25.35464 25.678702 26.142654 -4.46691 2.4804545 -1.2402272
|
|
89 24.937669 -11.365133 -11.368355 -4.0276546 -7.3407001 -253911.89 17016.574 25.354285 25.677875 26.137357 -4.46691 2.4804545 -1.2402272
|
|
90 24.937669 -11.366129 -11.36935 -4.0285893 -7.3407607 -251495.4 17012.379 25.353962 25.677076 26.13206 -4.46691 2.4804545 -1.2402272
|
|
91 24.937669 -11.367121 -11.370342 -4.029522 -7.3408204 -249191.74 17008.223 25.353669 25.676304 26.126764 -4.46691 2.4804545 -1.2402272
|
|
92 24.937669 -11.368111 -11.371333 -4.0304531 -7.3408794 -246995.48 17004.103 25.353403 25.675558 26.121467 -4.46691 2.4804545 -1.2402272
|
|
93 24.937669 -11.369099 -11.37232 -4.0313827 -7.3409374 -244901.4 17000.017 25.353165 25.674837 26.11617 -4.46691 2.4804545 -1.2402272
|
|
94 24.937669 -11.370084 -11.373306 -4.032311 -7.3409945 -242904.51 16995.964 25.352951 25.674139 26.110873 -4.46691 2.4804545 -1.2402272
|
|
95 24.937669 -11.371068 -11.374289 -4.0332381 -7.3410509 -241000.35 16991.942 25.352762 25.673463 26.105576 -4.46691 2.4804545 -1.2402272
|
|
96 24.937669 -11.372049 -11.37527 -4.0341641 -7.3411063 -239184.32 16987.95 25.352596 25.672809 26.100279 -4.46691 2.4804545 -1.2402272
|
|
97 24.937669 -11.373029 -11.37625 -4.0350892 -7.341161 -237452.42 16983.987 25.352452 25.672175 26.094982 -4.46691 2.4804545 -1.2402272
|
|
98 24.937669 -11.374007 -11.377229 -4.0360135 -7.341215 -235800.7 16980.05 25.352329 25.671561 26.089685 -4.46691 2.4804545 -1.2402272
|
|
99 24.937669 -11.374985 -11.378206 -4.0369371 -7.3412694 -234226.03 16976.14 25.352225 25.670965 26.084388 -4.46691 2.4804545 -1.2402272
|
|
100 24.937669 -11.375963 -11.379184 -4.0378601 -7.341324 -232724.75 16972.254 25.352141 25.670388 26.079091 -4.46691 2.4804545 -1.2402272
|
|
101 24.937669 -11.37694 -11.380161 -4.0387826 -7.3413784 -231293.15 16968.391 25.352074 25.669827 26.073795 -4.46691 2.4804545 -1.2402272
|
|
102 24.937669 -11.377915 -11.381137 -4.0397046 -7.3414322 -229927.75 16964.551 25.352024 25.669283 26.068498 -4.46691 2.4804545 -1.2402272
|
|
103 24.937669 -11.37889 -11.382112 -4.0406262 -7.3414855 -228625.48 16960.733 25.35199 25.668755 26.063201 -4.46691 2.4804545 -1.2402272
|
|
104 24.937669 -11.379864 -11.383086 -4.0415475 -7.3415382 -227383.42 16956.934 25.351972 25.668242 26.057904 -4.46691 2.4804545 -1.2402272
|
|
105 24.937669 -11.380838 -11.384059 -4.0424685 -7.3415903 -226198.79 16953.155 25.351968 25.667743 26.052607 -4.46691 2.4804545 -1.2402272
|
|
106 24.937669 -11.38181 -11.385031 -4.0433894 -7.3416419 -225068.97 16949.395 25.351978 25.667258 26.04731 -4.46691 2.4804545 -1.2402272
|
|
107 24.937669 -11.382783 -11.386004 -4.0443101 -7.3416939 -223992.05 16945.652 25.352001 25.666786 26.042013 -4.46691 2.4804545 -1.2402272
|
|
108 24.937669 -11.383755 -11.386976 -4.0452307 -7.3417454 -222965.04 16941.926 25.352037 25.666326 26.036716 -4.46691 2.4804545 -1.2402272
|
|
109 24.937669 -11.384727 -11.387948 -4.0461513 -7.3417972 -221986.16 16938.216 25.352084 25.665879 26.031419 -4.46691 2.4804545 -1.2402272
|
|
110 24.937669 -11.385699 -11.38892 -4.0470718 -7.3418485 -221052.74 16934.521 25.352143 25.665444 26.026122 -4.46691 2.4804545 -1.2402272
|
|
111 24.937669 -11.38667 -11.389892 -4.0479923 -7.3418993 -220162.75 16930.841 25.352212 25.665019 26.020826 -4.46691 2.4804545 -1.2402272
|
|
112 24.937669 -11.387641 -11.390863 -4.048913 -7.3419496 -219314.21 16927.174 25.352291 25.664605 26.015529 -4.46691 2.4804545 -1.2402272
|
|
113 24.937669 -11.388612 -11.391833 -4.0498336 -7.3419995 -218505.28 16923.521 25.35238 25.664202 26.010232 -4.46691 2.4804545 -1.2402272
|
|
114 24.937669 -11.389582 -11.392803 -4.0507545 -7.3420489 -217734.19 16919.88 25.352478 25.663808 26.004935 -4.46691 2.4804545 -1.2402272
|
|
115 24.937669 -11.390553 -11.393774 -4.0516754 -7.3420988 -216999.89 16916.252 25.352585 25.663424 25.999638 -4.46691 2.4804545 -1.2402272
|
|
116 24.937669 -11.391524 -11.394745 -4.0525965 -7.3421486 -216300.32 16912.635 25.3527 25.663049 25.994341 -4.46691 2.4804545 -1.2402272
|
|
117 24.937669 -11.39201 -11.395231 -4.0530571 -7.3421737 -215967.06 16910.832 25.352761 25.662866 25.991693 -4.46691 2.4804545 -1.2402272
|
|
118 24.937669 -11.392232 -11.395453 -4.0532686 -7.3421844 -215803.49 16909.932 25.352792 25.662775 25.990368 -4.46691 2.4804545 -1.2402272
|
|
119 24.937669 -11.392243 -11.395465 -4.0532786 -7.342186 -215784.41 16909.819 25.352796 25.662764 25.990203 -4.46691 2.4804545 -1.2402272
|
|
120 24.937669 -11.392247 -11.395468 -4.0532822 -7.3421862 -215782.06 16909.805 25.352797 25.662763 25.990182 -4.46691 2.4804545 -1.2402272
|
|
121 24.937669 -11.392249 -11.39547 -4.053284 -7.3421863 -215780.89 16909.798 25.352797 25.662762 25.990172 -4.46691 2.4804545 -1.2402272
|
|
122 24.937669 -11.392249 -11.395471 -4.0532845 -7.3421863 -215780.6 16909.796 25.352797 25.662762 25.990169 -4.46691 2.4804545 -1.2402272
|
|
123 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.45 16909.796 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272
|
|
124 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.41 16909.795 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272
|
|
125 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.41 16909.795 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272
|
|
Loop time of 6.48088 on 4 procs for 119 steps with 1500 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = linesearch alpha is zero
|
|
Energy initial, next-to-last, final =
|
|
-11.1226132511 -11.3954710611 -11.3954710611
|
|
Force two-norm initial, final = 27009.2 6698.47
|
|
Force max component initial, final = 19644.3 6673.92
|
|
Final line search alpha, max atom move = 2.28633e-13 1.52588e-09
|
|
Iterations, force evaluations = 119 198
|
|
|
|
Pair time (%) = 6.18186 (95.3861)
|
|
Neigh time (%) = 0.13631 (2.10326)
|
|
Comm time (%) = 0.121525 (1.87513)
|
|
Outpt time (%) = 0.00443709 (0.0684643)
|
|
Other time (%) = 0.0367464 (0.566998)
|
|
|
|
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: 268488 ave 268492 max 268483 min
|
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
|
|
Total # of neighbors = 1073950
|
|
Ave neighs/atom = 715.967
|
|
Neighbor list builds = 2
|
|
Dangerous builds = 0
|
|
min_modify dmax 0.005 line quadratic
|
|
|
|
velocity all create 300.1 2398378
|
|
run 10
|
|
Memory usage per processor = 416.923 Mbytes
|
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
125 300.1 -11.356706 -11.395471 -4.0532847 -7.3421863 -212412.69 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
126 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
127 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
128 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
129 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
130 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
131 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
132 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
133 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
134 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
135 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
Loop time of 0.445023 on 4 procs for 10 steps with 1500 atoms
|
|
|
|
Pair time (%) = 0.314639 (70.7017)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00810659 (1.82161)
|
|
Outpt time (%) = 0.000411868 (0.0925499)
|
|
Other time (%) = 0.121866 (27.3841)
|
|
|
|
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: 271875 ave 271875 max 271875 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1087500
|
|
Ave neighs/atom = 725
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|