251 lines
22 KiB
Groff
251 lines
22 KiB
Groff
LAMMPS (3 Sep 2010)
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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 1 by 1 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 = 7.27491 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 -9.8329611 -9.8329611 4.8227648 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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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
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Loop time of 0.545904 on 1 procs for 1 steps with 1500 atoms
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Pair time (%) = 0.545528 (99.9311)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000138044 (0.0252873)
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Outpt time (%) = 9.58443e-05 (0.017557)
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Other time (%) = 0.000142336 (0.0260734)
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Nlocal: 1500 ave 1500 max 1500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10100 ave 10100 max 10100 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
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Histogram: 1 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 = 8.09507 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 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677
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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
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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
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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
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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
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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
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Loop time of 4.49812 on 1 procs for 5 steps with 1500 atoms
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Pair time (%) = 2.71973 (60.4637)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000744104 (0.0165425)
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Outpt time (%) = 0.000435829 (0.00968913)
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Other time (%) = 1.77721 (39.51)
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Nlocal: 1500 ave 1500 max 1500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 10100 ave 10100 max 10100 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
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Histogram: 1 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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Memory usage per processor = 9.57136 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 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
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7 6.0146939 -10.072038 -10.072815 1.9772688 -12.050083 -445831.22 17620.723 25.636872 25.952729 26.483517 -4.46691 3.2601265 -1.6300633
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8 6.0146939 -10.073588 -10.074365 1.9759168 -12.050282 -438476.78 17613.636 25.631743 25.948456 26.482522 -4.46691 3.2601265 -1.6300633
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9 6.0146939 -10.075109 -10.075886 1.9745935 -12.05048 -430945.14 17606.541 25.626615 25.944182 26.481515 -4.46691 3.2601265 -1.6300633
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10 6.0146939 -10.076601 -10.077378 1.9732996 -12.050678 -423239.47 17599.437 25.621486 25.939905 26.480494 -4.46691 3.2601265 -1.6300633
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11 6.0146939 -10.078064 -10.078841 1.9720358 -12.050876 -415363.05 17592.325 25.616358 25.935625 26.47946 -4.46691 3.2601265 -1.6300633
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12 6.0146939 -10.079494 -10.080271 1.9708027 -12.051073 -407317.66 17585.202 25.61123 25.931343 26.47841 -4.46691 3.2601265 -1.6300633
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13 6.0146939 -10.080894 -10.081671 1.969601 -12.051272 -399108.35 17578.068 25.606101 25.927059 26.477344 -4.46691 3.2601265 -1.6300633
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14 6.0146939 -10.082262 -10.083039 1.9684313 -12.05147 -390736.71 17570.922 25.600973 25.922772 26.476261 -4.46691 3.2601265 -1.6300633
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15 6.0146939 -10.083597 -10.084374 1.9672942 -12.051668 -382206.21 17563.764 25.595844 25.918481 26.475159 -4.46691 3.2601265 -1.6300633
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16 6.0146939 -10.084899 -10.085676 1.9661902 -12.051866 -373520.3 17556.592 25.590716 25.914188 26.474037 -4.46691 3.2601265 -1.6300633
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17 6.0146939 -10.086165 -10.086942 1.96512 -12.052062 -364681.25 17549.405 25.585588 25.909891 26.472894 -4.46691 3.2601265 -1.6300633
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18 6.0146939 -10.087398 -10.088174 1.9640841 -12.052259 -355693.66 17542.202 25.580459 25.90559 26.471727 -4.46691 3.2601265 -1.6300633
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19 6.0146939 -10.088595 -10.089372 1.9630828 -12.052455 -346558.55 17534.982 25.575331 25.901286 26.470536 -4.46691 3.2601265 -1.6300633
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20 6.0146939 -10.089873 -10.09065 1.9620006 -12.052651 -337158.61 17527.742 25.570202 25.896977 26.469317 -4.46691 3.2601265 -1.6300633
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21 6.0146939 -10.091082 -10.091859 1.9609871 -12.052846 -327723.41 17520.483 25.565074 25.892664 26.468071 -4.46691 3.2601265 -1.6300633
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22 6.0146939 -10.092211 -10.092988 1.9600518 -12.05304 -318167.3 17513.203 25.559946 25.888346 26.466794 -4.46691 3.2601265 -1.6300633
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23 6.0146939 -10.093261 -10.094038 1.9591944 -12.053232 -308482.61 17505.898 25.554817 25.884023 26.465483 -4.46691 3.2601265 -1.6300633
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24 6.0146939 -10.094276 -10.095053 1.9583716 -12.053425 -298669.61 17498.566 25.549689 25.879694 26.464134 -4.46691 3.2601265 -1.6300633
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25 6.0146939 -10.095253 -10.09603 1.9575864 -12.053616 -288731 17491.205 25.54456 25.875359 26.462746 -4.46691 3.2601265 -1.6300633
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26 6.0146939 -10.096186 -10.096963 1.9568444 -12.053808 -278669.68 17483.812 25.539432 25.871018 26.461313 -4.46691 3.2601265 -1.6300633
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27 6.0146939 -10.097081 -10.097858 1.9561411 -12.053999 -268489.22 17476.384 25.534304 25.866668 26.459831 -4.46691 3.2601265 -1.6300633
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28 6.0146939 -10.097938 -10.098715 1.955477 -12.054192 -258194.45 17468.917 25.529175 25.862311 26.458296 -4.46691 3.2601265 -1.6300633
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29 6.0146939 -10.098758 -10.099535 1.9548526 -12.054388 -247788.36 17461.407 25.524047 25.857944 26.456703 -4.46691 3.2601265 -1.6300633
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30 6.0146939 -10.09954 -10.100317 1.9542681 -12.054585 -237273.48 17453.85 25.518918 25.853568 26.455043 -4.46691 3.2601265 -1.6300633
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31 6.0146939 -10.100285 -10.101062 1.9537241 -12.054786 -226653.33 17446.238 25.51379 25.849181 26.453311 -4.46691 3.2601265 -1.6300633
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32 6.0146939 -10.10099 -10.101767 1.9532209 -12.054988 -215928.54 17438.567 25.508662 25.844781 26.451497 -4.46691 3.2601265 -1.6300633
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33 6.0146939 -10.101656 -10.102433 1.9527588 -12.055192 -205102.34 17430.827 25.503533 25.840368 26.449591 -4.46691 3.2601265 -1.6300633
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34 6.0146939 -10.102284 -10.103061 1.9523381 -12.055399 -194176.47 17423.01 25.498405 25.835939 26.447579 -4.46691 3.2601265 -1.6300633
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35 6.0146939 -10.102871 -10.103648 1.9519593 -12.055607 -183151 17415.103 25.493276 25.831492 26.445447 -4.46691 3.2601265 -1.6300633
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36 6.0146939 -10.103418 -10.104195 1.9516225 -12.055817 -172025.59 17407.093 25.488148 25.827024 26.443175 -4.46691 3.2601265 -1.6300633
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37 6.0146939 -10.103925 -10.104702 1.9513283 -12.056031 -160801.02 17398.961 25.48302 25.822532 26.44074 -4.46691 3.2601265 -1.6300633
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38 6.0146939 -10.104395 -10.105172 1.9510767 -12.056249 -149474.91 17390.685 25.477891 25.818012 26.438111 -4.46691 3.2601265 -1.6300633
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39 6.0146939 -10.104826 -10.105603 1.9508682 -12.056471 -138042 17382.235 25.472763 25.813457 26.435248 -4.46691 3.2601265 -1.6300633
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40 6.0146939 -10.105216 -10.105993 1.950703 -12.056696 -126493.11 17373.569 25.467634 25.80886 26.432097 -4.46691 3.2601265 -1.6300633
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41 6.0146939 -10.105569 -10.106346 1.9505814 -12.056928 -114816.99 17364.633 25.462506 25.804209 26.428585 -4.46691 3.2601265 -1.6300633
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42 6.0146939 -10.105882 -10.106659 1.9505038 -12.057163 -102990.66 17355.344 25.457378 25.799489 26.424601 -4.46691 3.2601265 -1.6300633
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43 6.0146939 -10.106161 -10.106938 1.9504704 -12.057409 -90982.008 17345.576 25.452249 25.794676 26.41998 -4.46691 3.2601265 -1.6300633
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44 6.0146939 -10.106403 -10.10718 1.9504799 -12.05766 -79267.978 17335.576 25.447345 25.789944 26.414683 -4.46691 3.2601265 -1.6300633
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45 6.0146939 -10.106588 -10.107365 1.9505167 -12.057881 -69604.051 17326.761 25.443406 25.785991 26.409386 -4.46691 3.2601265 -1.6300633
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46 6.0146939 -10.106742 -10.107519 1.9505642 -12.058083 -61669.01 17318.939 25.440278 25.782692 26.404089 -4.46691 3.2601265 -1.6300633
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47 6.0146939 -10.106874 -10.107651 1.9506124 -12.058264 -55173.323 17311.943 25.437822 25.779936 26.398792 -4.46691 3.2601265 -1.6300633
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48 6.0146939 -10.106997 -10.107774 1.9506558 -12.05843 -49870.882 17305.628 25.435922 25.777628 26.393495 -4.46691 3.2601265 -1.6300633
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49 6.0146939 -10.107115 -10.107892 1.9506915 -12.058584 -45550.331 17299.873 25.43448 25.77569 26.388198 -4.46691 3.2601265 -1.6300633
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50 6.0146939 -10.10723 -10.108007 1.9507186 -12.058726 -42033.276 17294.576 25.433412 25.774054 26.382901 -4.46691 3.2601265 -1.6300633
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51 6.0146939 -10.107346 -10.108123 1.9507371 -12.05886 -39172.182 17289.653 25.432649 25.772665 26.377605 -4.46691 3.2601265 -1.6300633
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52 6.0146939 -10.107461 -10.108238 1.9507477 -12.058986 -36843.316 17285.033 25.432134 25.771475 26.372308 -4.46691 3.2601265 -1.6300633
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53 6.0146939 -10.107577 -10.108354 1.9507512 -12.059106 -34945.462 17280.658 25.431818 25.770448 26.367011 -4.46691 3.2601265 -1.6300633
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54 6.0146939 -10.107695 -10.108471 1.9507486 -12.05922 -33395.657 17276.481 25.431665 25.769552 26.361714 -4.46691 3.2601265 -1.6300633
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55 6.0146939 -10.107812 -10.108589 1.9507407 -12.05933 -32126.184 17272.464 25.431642 25.76876 26.356417 -4.46691 3.2601265 -1.6300633
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56 6.0146939 -10.107931 -10.108708 1.9507285 -12.059437 -31081.969 17268.574 25.431723 25.768054 26.35112 -4.46691 3.2601265 -1.6300633
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57 6.0146939 -10.10805 -10.108827 1.9507128 -12.059539 -30217.857 17264.787 25.431888 25.767416 26.345823 -4.46691 3.2601265 -1.6300633
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58 6.0146939 -10.108169 -10.108946 1.9506941 -12.05964 -29498.506 17261.083 25.432119 25.766832 26.340526 -4.46691 3.2601265 -1.6300633
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59 6.0146939 -10.108288 -10.109065 1.950673 -12.059738 -28894.024 17257.443 25.432405 25.766292 26.335229 -4.46691 3.2601265 -1.6300633
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60 6.0146939 -10.108407 -10.109184 1.95065 -12.059834 -28381.557 17253.856 25.432733 25.765787 26.329932 -4.46691 3.2601265 -1.6300633
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61 6.0146939 -10.108526 -10.109303 1.9506255 -12.059929 -27942.292 17250.311 25.433094 25.765309 26.324636 -4.46691 3.2601265 -1.6300633
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62 6.0146939 -10.108645 -10.109422 1.9505998 -12.060022 -27561.15 17246.798 25.433482 25.764854 26.319339 -4.46691 3.2601265 -1.6300633
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63 6.0146939 -10.108764 -10.109541 1.9505731 -12.060114 -27226.077 17243.311 25.433892 25.764416 26.314042 -4.46691 3.2601265 -1.6300633
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64 6.0146939 -10.108883 -10.10966 1.9505457 -12.060205 -26927.448 17239.846 25.434318 25.763992 26.308745 -4.46691 3.2601265 -1.6300633
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65 6.0146939 -10.109001 -10.109778 1.9505177 -12.060296 -26657.523 17236.396 25.434757 25.763579 26.303448 -4.46691 3.2601265 -1.6300633
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66 6.0146939 -10.10912 -10.109897 1.9504892 -12.060387 -26411.156 17232.959 25.435206 25.763175 26.298151 -4.46691 3.2601265 -1.6300633
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67 6.0146939 -10.109238 -10.110015 1.9504604 -12.060476 -26181.917 17229.532 25.435663 25.762778 26.292854 -4.46691 3.2601265 -1.6300633
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68 6.0146939 -10.109357 -10.110134 1.9504313 -12.060565 -25967.451 17226.113 25.436127 25.762386 26.287557 -4.46691 3.2601265 -1.6300633
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69 6.0146939 -10.109475 -10.110252 1.9504021 -12.060654 -25764.038 17222.701 25.436595 25.762 26.28226 -4.46691 3.2601265 -1.6300633
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70 6.0146939 -10.109593 -10.11037 1.9503726 -12.060743 -25569.115 17219.293 25.437066 25.761617 26.276963 -4.46691 3.2601265 -1.6300633
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71 6.0146939 -10.109711 -10.110488 1.9503431 -12.060831 -25380.813 17215.889 25.437541 25.761236 26.271667 -4.46691 3.2601265 -1.6300633
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72 6.0146939 -10.109828 -10.110605 1.9503135 -12.060919 -25197.661 17212.487 25.438017 25.760859 26.26637 -4.46691 3.2601265 -1.6300633
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73 6.0146939 -10.109945 -10.110722 1.9502839 -12.061006 -25018.505 17209.088 25.438495 25.760483 26.261073 -4.46691 3.2601265 -1.6300633
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74 6.0146939 -10.110061 -10.110838 1.9502542 -12.061092 -24842.437 17205.691 25.438973 25.760109 26.255776 -4.46691 3.2601265 -1.6300633
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75 6.0146939 -10.110176 -10.110953 1.9502246 -12.061178 -24668.749 17202.295 25.439453 25.759736 26.250479 -4.46691 3.2601265 -1.6300633
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76 6.0146939 -10.110291 -10.111068 1.9501949 -12.061263 -24496.888 17198.9 25.439932 25.759364 26.245182 -4.46691 3.2601265 -1.6300633
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77 6.0146939 -10.110406 -10.111183 1.9501652 -12.061348 -24326.421 17195.506 25.440412 25.758994 26.239885 -4.46691 3.2601265 -1.6300633
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78 6.0146939 -10.11052 -10.111297 1.9501356 -12.061432 -24157.013 17192.113 25.440892 25.758624 26.234588 -4.46691 3.2601265 -1.6300633
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79 6.0146939 -10.110577 -10.111354 1.9501208 -12.061474 -24072.715 17190.416 25.441132 25.75844 26.23194 -4.46691 3.2601265 -1.6300633
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80 6.0146939 -10.110584 -10.111361 1.9501189 -12.06148 -24062.197 17190.204 25.441162 25.758417 26.231609 -4.46691 3.2601265 -1.6300633
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81 6.0146939 -10.110586 -10.111362 1.9501185 -12.061481 -24059.569 17190.151 25.441169 25.758411 26.231526 -4.46691 3.2601265 -1.6300633
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82 6.0146939 -10.110586 -10.111363 1.9501185 -12.061481 -24059.404 17190.148 25.44117 25.758411 26.231521 -4.46691 3.2601265 -1.6300633
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83 6.0146939 -10.110586 -10.111363 1.9501184 -12.061481 -24059.322 17190.146 25.44117 25.758411 26.231518 -4.46691 3.2601265 -1.6300633
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84 6.0146939 -10.110586 -10.111363 1.9501184 -12.061481 -24059.281 17190.146 25.44117 25.758411 26.231517 -4.46691 3.2601265 -1.6300633
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85 6.0146939 -10.110586 -10.111363 1.9501184 -12.061481 -24059.281 17190.146 25.44117 25.758411 26.231517 -4.46691 3.2601265 -1.6300633
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|
Loop time of 75.2876 on 1 procs for 79 steps with 1500 atoms
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|
|
|
Minimization stats:
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Stopping criterion = linesearch alpha is zero
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Energy initial, next-to-last, final =
|
|
-10.0712383846 -10.111362669 -10.111362669
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Force two-norm initial, final = 9742.46 811.2
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Force max component initial, final = 7446.42 802.405
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Final line search alpha, max atom move = 1.52131e-11 1.2207e-08
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Iterations, force evaluations = 79 137
|
|
|
|
Pair time (%) = 75.1228 (99.7811)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0185876 (0.0246888)
|
|
Outpt time (%) = 0.0691886 (0.091899)
|
|
Other time (%) = 0.0770459 (0.102335)
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|
|
|
Nlocal: 1500 ave 1500 max 1500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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|
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
|
|
min_modify dmax 0.005 line quadratic
|
|
|
|
velocity all create 300.1 2398378
|
|
run 10
|
|
Memory usage per processor = 8.09507 Mbytes
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|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
85 300.1 -10.072598 -10.111363 1.9501184 -12.061481 -20518.662 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
86 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
87 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
88 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
89 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
90 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
91 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
92 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
93 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
94 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
95 300.1 -10.261681 -10.300447 2.44545 -12.745897 -12368.41 17190.146 25.44117 25.758411 26.231517 -4.46691 3.3496563 -1.6748282
|
|
Loop time of 8.16449 on 1 procs for 10 steps with 1500 atoms
|
|
|
|
Pair time (%) = 5.55813 (68.0769)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00145507 (0.0178219)
|
|
Outpt time (%) = 0.00842118 (0.103144)
|
|
Other time (%) = 2.59648 (31.8021)
|
|
|
|
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: 1.0597e+06 ave 1.0597e+06 max 1.0597e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 1059702
|
|
Ave neighs/atom = 706.468
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|