979 lines
115 KiB
Plaintext
979 lines
115 KiB
Plaintext
LAMMPS (29 Oct 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# created by fftool
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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read_data data.0.lmp
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Reading data file ...
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orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
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2 by 2 by 3 MPI processor grid
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reading atoms ...
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1089 atoms
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scanning bonds ...
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1 = max bonds/atom
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scanning angles ...
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28 = max angles/atom
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reading bonds ...
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728 bonds
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reading angles ...
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388 angles
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0.5
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special bond factors coul: 0 0 0.5
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8 = max # of 1-2 neighbors
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7 = max # of 1-3 neighbors
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7 = max # of 1-4 neighbors
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8 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.014 seconds
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# read_restart restart.*.lmp
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# reset_timestep 0
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pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
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pair_modify tail yes
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kspace_style pppm 1.0e-4
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pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF
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pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D
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pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD-
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pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw
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pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow
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pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H-D H-D
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pair_coeff 2 3 lj/cut/coul/long 0.0399 2.7157 # H-D FD-
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pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 1.0 # H-D Hw
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pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
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pair_coeff 3 3 lj/cut/coul/long 0.0530 2.9500 # FD- FD-
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pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 0.0 # FD- Hw
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pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 0.0 # FD- Ow
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pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
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pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
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pair_coeff 5 5 lj/cut/coul/long 0.1554 3.1655 # Ow Ow
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variable TK equal 300.0
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variable PBAR equal 1.0
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neighbor 2.0 bin
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timestep 1.0
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velocity all create ${TK} 12345
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velocity all create 300 12345
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fix SHAKE all shake 0.0001 20 0 b 3 a 4
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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360 = # of frozen angles
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find clusters CPU = 0.001 seconds
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fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
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fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
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fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
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fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
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fix NPT all npt temp 300 300 100 iso 1 1 500
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thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
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thermo 1000
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run 200000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
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G vector (1/distance) = 0.27021276
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grid = 15 15 15
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stencil order = 5
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estimated absolute RMS force accuracy = 0.016910392
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estimated relative force accuracy = 5.0925143e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 2352 450
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 5 5 5
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(3) neighbor class addition, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes
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Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
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0 0 798.08888 972.9364 -174.84752 -201.6326 19449.757 -19423.16 448.35165 1094.5342 19438.038 0.56189244
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1000 1.6227639 -3135.9243 629.54322 -3765.4676 732.54113 15141.62 -19640.497 290.10811 -234.59752 13323.595 0.81975524
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2000 4.3550149 -3333.4048 628.81546 -3962.2203 771.57676 14914.189 -19648.873 289.77274 -306.28703 11774.436 0.92761017
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3000 7.2743737 -3309.7195 677.89703 -3987.6166 757.99659 14902.361 -19649.323 312.39067 383.0691 10832.367 1.0082825
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4000 10.112018 -3314.5067 641.13741 -3955.6441 769.70713 14921.613 -19647.838 295.45098 510.27803 10888.206 1.0031117
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5000 12.706124 -3371.0779 621.77548 -3992.8534 790.65314 14864.613 -19649.217 286.52855 954.94335 10827.277 1.0087566
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6000 15.489237 -3353.7143 662.53154 -4016.2459 744.67602 14889.993 -19652.3 305.30989 -422.11945 10980.311 0.99469738
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7000 18.236457 -3360.1226 638.50387 -3998.6265 739.96323 14908.61 -19648.408 294.23739 -397.77334 10917.97 1.0003771
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8000 21.113473 -3350.5189 659.78194 -4010.3009 763.57322 14874.976 -19650.722 304.04281 58.154192 10905.304 1.0015389
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9000 23.987032 -3396.809 626.60232 -4023.4113 776.04899 14849.476 -19650.05 288.75287 263.83864 10861.498 1.0055783
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10000 27.076899 -3394.4848 642.63639 -4037.1212 711.4545 14901.365 -19651.143 296.14175 -1267.145 10904.447 1.0016176
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11000 30.184956 -3297.1389 686.72595 -3983.8649 753.45058 14907.57 -19646.446 316.45924 441.31675 10709.186 1.0198802
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12000 32.719707 -3411.7157 634.98327 -4046.699 757.47342 14841.968 -19647.665 292.61501 -70.867985 10726.666 1.0182182
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13000 35.727222 -3374.9645 634.51906 -4009.4836 715.92455 14921.027 -19648.011 292.40109 -665.68165 10807.776 1.0105767
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14000 38.770042 -3438.3513 638.93389 -4077.2852 724.17831 14845.131 -19648.377 294.43555 -1171.5416 10807.455 1.0106067
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15000 41.35641 -3365.0228 644.87938 -4009.9021 827.30298 14811.105 -19649.786 297.17537 1095.495 10900.078 1.0020191
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16000 44.198681 -3365.6605 640.00578 -4005.6663 733.30864 14911.539 -19651.433 294.9295 -893.58882 11099.467 0.98401905
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17000 47.004999 -3412.1185 652.8766 -4064.9951 808.29086 14774.583 -19649.833 300.86067 775.16386 10832.393 1.0082802
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18000 49.307934 -3413.1241 642.52146 -4055.6455 779.41048 14813.756 -19650.103 296.08878 239.37739 10770.676 1.0140577
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19000 52.516104 -3392.8412 652.52618 -4045.3674 780.92671 14821.147 -19649.131 300.69919 -21.897655 10966.136 0.99598314
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20000 55.649319 -3330.7426 663.82659 -3994.5692 737.44583 14915.667 -19651.054 305.90668 -465.12194 10903.468 1.0017076
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21000 58.277268 -3329.3496 676.78976 -4006.1393 709.91532 14929.303 -19647.492 311.88041 -877.40985 10982.77 0.99447473
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22000 60.472235 -3370.5698 636.53863 -4007.1085 773.13288 14865.407 -19649.07 293.33176 563.27108 10931.735 0.99911745
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23000 62.767962 -3349.9273 656.01208 -4005.9394 756.49013 14886.996 -19651.417 302.30557 34.763751 10860.428 1.0056774
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24000 65.937963 -3325.3063 672.60215 -3997.9084 760.64327 14886.531 -19647.632 309.95067 -164.43976 10936.076 0.99872082
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25000 69.103421 -3358.178 677.71691 -4035.8949 755.15482 14857.343 -19650.872 312.30766 -84.92193 10843.837 1.0072161
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26000 71.851329 -3347.382 672.1553 -4019.5373 750.87566 14875.682 -19648.128 309.74474 -450.18098 11156.794 0.97896283
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27000 74.118636 -3373.0732 664.42954 -4037.5027 805.42361 14801.784 -19647.775 306.18454 615.21813 11013.134 0.99173282
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28000 76.02629 -3405.9581 640.38635 -4046.3444 755.70742 14842.59 -19647.534 295.10488 -682.91397 10977.214 0.99497801
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29000 77.94268 -3391.7825 660.70223 -4052.4848 741.10988 14850.358 -19646.019 304.4669 -335.54942 10759.014 1.0151568
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30000 79.874011 -3420.3523 619.13732 -4039.4897 748.84158 14856.835 -19647.895 285.31283 -555.95656 10817.844 1.0096362
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31000 82.529485 -3418.7423 636.16294 -4054.9052 743.02294 14850.469 -19651.029 293.15863 -960.36278 11038.486 0.98945511
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32000 85.405709 -3298.6451 710.74972 -4009.3948 713.81064 14923.742 -19648.983 327.52995 -906.58524 10949.584 0.99748877
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33000 88.43898 -3345.6779 666.60707 -4012.285 733.59753 14901.4 -19650.877 307.18799 -612.23666 10913.444 1.000792
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34000 91.49661 -3398.4259 651.70407 -4050.13 728.38362 14868.157 -19648.637 300.32034 -949.57274 10826.612 1.0088185
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35000 94.396664 -3335.5822 679.38748 -4014.9697 748.94256 14883.767 -19650.181 313.0775 -113.94404 10846.052 1.0070104
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36000 96.385906 -3444.994 658.12175 -4103.1157 774.99324 14770.478 -19651.116 303.27776 -101.7667 10635.157 1.0269793
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37000 98.378928 -3404.8312 649.64154 -4054.4727 876.87186 14716.949 -19649.753 299.36988 2649.1268 10507.427 1.0394635
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38000 101.3117 -3344.8928 655.38456 -4000.2773 719.20801 14926.744 -19649.132 302.0164 -504.44754 10717.894 1.0190516
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39000 104.48293 -3352.8954 643.29653 -3996.1919 725.72981 14923.677 -19647.526 296.44595 -585.78876 10905.137 1.0015543
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40000 107.62957 -3369.9101 637.39998 -4007.31 746.91058 14895.384 -19651.745 293.72869 26.094236 10776.242 1.0135339
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41000 110.73764 -3281.4951 648.37198 -3929.867 726.88832 14990.21 -19649.256 298.78484 122.07948 10811.983 1.0101835
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42000 113.89317 -3352.4718 637.776 -3990.2478 698.8244 14953.386 -19645.083 293.90197 -323.99367 10553.334 1.0349419
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43000 116.98708 -3417.1937 648.96364 -4066.1573 810.87183 14771.133 -19649.478 299.05749 954.79757 10653.129 1.0252468
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44000 120.11947 -3399.018 651.38047 -4050.3985 748.86042 14846.364 -19648.669 300.17122 -128.0086 10720.429 1.0188106
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45000 123.18405 -3316.4994 663.83111 -3980.3305 730.84729 14933.283 -19646.334 305.90877 -471.03351 10999.966 0.99292005
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46000 126.34266 -3379.5773 634.41148 -4013.9888 726.68572 14907.788 -19650.575 292.35152 -362.34441 10704.492 1.0203274
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47000 129.39545 -3299.3383 678.74581 -3978.0841 808.75365 14860.115 -19650.314 312.7818 1105.5628 11016.741 0.99140817
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48000 132.36242 -3328.0267 663.94989 -3991.9766 738.84 14918.287 -19651.128 305.9635 -149.85725 10954.863 0.99700805
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49000 135.4771 -3393.8602 664.10659 -4057.9668 778.728 14808.309 -19648.368 306.03571 367.98933 10714.776 1.0193482
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50000 138.67527 -3327.2702 665.60161 -3992.8718 730.52205 14921.662 -19649.656 306.72465 -507.98309 10972.496 0.99540583
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51000 141.78402 -3408.9553 647.78836 -4056.7436 800.11595 14792.953 -19651.622 298.5159 733.58442 10770.401 1.0140836
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52000 144.97759 -3346.0292 674.59159 -4020.6208 741.7902 14885.791 -19651.2 310.86744 -253.31211 10771.224 1.0140061
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53000 148.10596 -3403.6702 647.30126 -4050.9714 702.44537 14892.703 -19650.153 298.29142 -1455.3963 10887.242 1.0032006
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54000 151.27561 -3402.2708 635.30832 -4037.5791 784.06045 14824.2 -19649.122 292.7648 456.18379 10895.154 1.002472
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55000 154.31059 -3356.8544 658.92367 -4015.7781 763.9178 14867.309 -19649.791 303.6473 383.12741 10764.652 1.0146252
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56000 157.35988 -3367.0719 647.68934 -4014.7613 795.24439 14836.387 -19650.473 298.47026 629.99251 10898.792 1.0021374
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57000 160.41422 -3331.368 668.9516 -4000.3196 755.42796 14890.939 -19649.119 308.2684 197.64025 10828.027 1.0086867
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58000 163.43492 -3419.3941 603.03817 -4022.4323 770.31208 14856.552 -19652.191 277.89397 193.13804 10905.861 1.0014878
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59000 166.48169 -3443.906 615.62832 -4059.5343 830.66206 14753.628 -19646.219 283.6958 746.99913 10943.948 0.9980024
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60000 169.36167 -3352.4508 639.91257 -3992.3633 756.76722 14897.558 -19648.528 294.88655 -351.80447 11091.83 0.98469655
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61000 172.15329 -3332.3304 654.29338 -3986.6238 738.23788 14921.388 -19648.685 301.51356 -412.09881 11155.118 0.97910992
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62000 175.18581 -3318.3617 659.16412 -3977.5258 743.21533 14926.246 -19649.542 303.75811 -249.54472 10898.661 1.0021494
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63000 178.33253 -3311.1132 642.26966 -3953.3829 723.58338 14967.469 -19647.287 295.97275 -385.33656 10884.406 1.0034619
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64000 181.60183 -3383.0314 629.93214 -4012.9636 730.04342 14904.941 -19649.613 290.28733 -969.93156 11056.015 0.9878864
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|
65000 184.69713 -3308.2098 674.52711 -3982.737 747.85911 14913.345 -19646.694 310.83773 -165.84809 11111.7 0.98293571
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66000 187.65407 -3364.2868 652.0621 -4016.3489 799.42941 14832.934 -19650.75 300.48533 917.61356 10805.021 1.0108344
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67000 190.77911 -3363.9885 638.70705 -4002.6955 761.21697 14884.338 -19650.305 294.33102 635.45937 10546.969 1.0355664
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|
68000 193.86146 -3334.0791 636.44049 -3970.5196 739.73877 14937.166 -19649.614 293.28653 68.912387 10726.537 1.0182304
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|
69000 196.94314 -3418.4919 634.00423 -4052.4961 820.51179 14773.769 -19648.83 292.16385 747.20053 10922.388 0.99997246
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|
70000 199.80403 -3373.947 631.42486 -4005.3719 711.02529 14931.736 -19650.858 290.97521 -1000.4585 11049.818 0.98844045
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|
71000 202.92351 -3343.3809 681.76184 -4025.1427 710.22237 14909.644 -19648.07 314.17166 -1169.1237 10925.148 0.99971979
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72000 206.16718 -3370.6387 671.8063 -4042.445 809.06517 14794.279 -19647.383 309.58392 1029.3304 10718.336 1.0190096
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|
73000 209.25575 -3363.0344 648.99348 -4012.0279 752.87791 14883.425 -19650.369 299.07124 -86.557401 10803.898 1.0109394
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|
74000 212.34845 -3344.0362 656.35024 -4000.3864 765.46402 14883.809 -19650.893 302.46141 811.73493 10654.411 1.0251235
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|
75000 215.42493 -3441.0221 643.37193 -4084.394 747.00535 14815.788 -19648.971 296.4807 -687.99101 10758.163 1.0152371
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76000 218.18937 -3368.2667 659.91054 -4028.1772 714.27352 14902.671 -19647.297 304.10208 -1093.9805 10977.453 0.99495638
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|
77000 220.42222 -3358.7851 646.86982 -4005.6549 760.48103 14880.703 -19648.521 298.09261 -42.803257 11010.743 0.99194822
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|
78000 222.87324 -3405.3542 646.26899 -4051.6232 751.04556 14847.343 -19651.631 297.81573 -366.845 10836.053 1.0079396
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|
79000 225.85253 -3334.737 652.95347 -3987.6905 773.64001 14886.896 -19649.86 300.8961 739.14565 10643.412 1.0261828
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|
80000 228.94092 -3364.4996 635.46853 -3999.9681 746.74747 14902.651 -19651.381 292.83863 27.34912 10632.941 1.0271934
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|
81000 232.12064 -3336.9105 626.37349 -3963.284 718.41756 14965.831 -19649.999 288.64743 -482.82365 10903.607 1.0016949
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|
82000 235.20638 -3294.8229 639.79024 -3934.6131 765.39251 14946.022 -19647.838 294.83018 937.00266 10804.659 1.0108683
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83000 238.13385 -3353.1695 650.04806 -4003.2176 770.82681 14873.109 -19648.497 299.55722 723.14608 10699.458 1.0208075
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84000 241.13583 -3401.9404 636.42544 -4038.3659 756.6727 14852.968 -19650.268 293.2796 42.460588 10803.51 1.0109758
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85000 243.33306 -3367.905 640.1287 -4008.0337 734.92136 14906.233 -19651.455 294.98614 83.80666 10584.659 1.0318789
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86000 245.97371 -3392.4387 646.2809 -4038.7196 806.8106 14801.83 -19649.186 297.82122 438.85782 11015.687 0.99150301
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87000 248.12829 -3384.7716 651.77287 -4036.5445 813.19595 14799.513 -19650.99 300.35205 798.80286 10880.565 1.0038162
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88000 250.0307 -3377.3051 657.90541 -4035.2105 821.94479 14791.328 -19650.478 303.17806 901.78308 10815.707 1.0098357
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89000 251.99639 -3342.4027 670.73846 -4013.1412 804.18895 14822.309 -19644.383 309.09183 1284.3841 10671.02 1.0235279
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90000 254.19997 -3420.2163 615.64957 -4035.8659 754.92363 14856.769 -19652.088 283.70559 -269.37533 10945.889 0.99782546
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91000 256.93525 -3328.1675 659.51188 -3987.6793 795.80348 14860.244 -19647.865 303.91836 215.60569 11260.45 0.96995114
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92000 259.66669 -3358.2213 656.90946 -4015.1307 801.52461 14825.995 -19648.965 302.71911 793.31406 10837.102 1.0078421
|
|
93000 262.49811 -3373.1305 631.19068 -4004.3212 743.90076 14898.618 -19650.669 290.8673 -244.18726 10934.883 0.99882981
|
|
94000 265.27422 -3417.4348 620.68383 -4038.1186 729.51892 14876.758 -19648.529 286.0255 -988.8428 10948.711 0.99756826
|
|
95000 268.02755 -3360.5218 637.85203 -3998.3738 720.68596 14925.393 -19650.463 293.937 14.71448 10617.634 1.0286742
|
|
96000 271.08994 -3314.0216 657.16917 -3971.1908 736.14127 14936.736 -19647.832 302.83879 254.74282 10664.142 1.0241881
|
|
97000 274.29641 -3347.2386 654.74153 -4001.9801 737.48065 14906.209 -19650.784 301.72007 -392.11361 10859.047 1.0058053
|
|
98000 277.5295 -3399.6443 645.62027 -4045.2646 805.86756 14795.989 -19650.991 297.51679 622.88014 10815.931 1.0098148
|
|
99000 280.69542 -3409.0821 632.97743 -4042.0595 764.60187 14841.751 -19652.313 291.69067 -26.842273 10728.354 1.018058
|
|
100000 283.8378 -3339.8374 658.30631 -3998.1437 761.06109 14888.636 -19652.093 303.36281 -6.0703178 11090.189 0.98484226
|
|
101000 286.87721 -3362.1186 661.94979 -4024.0684 742.99972 14878.86 -19649.336 305.04181 -563.29767 11014.995 0.99156528
|
|
102000 290.07789 -3386.5733 606.90665 -3993.48 772.90614 14877.66 -19648.487 279.67666 364.80743 10858.193 1.0058843
|
|
103000 293.29033 -3324.9554 659.76653 -3984.7219 769.15339 14889.287 -19646.675 304.03571 513.48317 10953.61 0.99712208
|
|
104000 296.5465 -3397.1866 620.62139 -4017.808 795.9375 14828.662 -19647.968 285.99672 907.0442 10837.588 1.0077968
|
|
105000 299.6883 -3382.4995 648.25877 -4030.7583 797.25655 14816.713 -19649.467 298.73267 412.87326 10959.672 0.99657057
|
|
106000 302.8692 -3333.7645 678.18678 -4011.9513 751.75647 14880.712 -19650.503 312.52419 -346.13564 11128.759 0.98142904
|
|
107000 305.9912 -3354.9009 648.70234 -4003.6033 814.22481 14828.018 -19651.832 298.93708 1326.7249 10804.094 1.0109212
|
|
108000 309.1072 -3323.7826 676.27053 -4000.0531 757.66342 14883.633 -19647.48 311.64114 -14.394857 10890.887 1.0028648
|
|
109000 312.30662 -3355.5416 654.20276 -4009.7444 784.10263 14849.23 -19649.707 301.4718 1187.0686 10639.679 1.0265429
|
|
110000 315.47373 -3380.3752 631.31939 -4011.6946 745.60134 14883.493 -19646.482 290.92661 -48.374809 10795.436 1.0117319
|
|
111000 318.59032 -3401.8334 638.94498 -4040.7784 766.96923 14836.431 -19649.555 294.44066 -354.50407 11003.022 0.99264426
|
|
112000 321.59996 -3413.5057 662.60937 -4076.1151 819.41803 14749.595 -19649.635 305.34576 659.18933 10854.637 1.0062139
|
|
113000 324.67915 -3370.1107 632.33094 -4002.4416 772.99396 14868.719 -19650.231 291.39276 515.02396 10717.486 1.0190904
|
|
114000 327.87951 -3354.0328 673.83429 -4027.8671 812.63712 14801.595 -19648.243 310.51846 985.88879 10790.828 1.012164
|
|
115000 331.09494 -3270.8582 652.33372 -3923.192 709.91663 15011.308 -19648.42 300.6105 -514.77178 11022.22 0.99091535
|
|
116000 334.36494 -3326.0255 649.26272 -3975.2882 765.32922 14904.188 -19650.521 299.19531 89.704998 11030.013 0.99021519
|
|
117000 337.60043 -3314.6976 690.48407 -4005.1817 739.31178 14898.625 -19648.293 318.19107 -706.01302 11136.645 0.98073407
|
|
118000 340.73023 -3395.3039 646.25987 -4041.5638 782.89725 14821.981 -19650.706 297.81153 469.89183 10725.427 1.0183358
|
|
119000 343.85716 -3352.8785 648.9704 -4001.8489 743.77601 14896.931 -19649.255 299.06061 -72.754473 10827.626 1.0087241
|
|
120000 347.02799 -3376.287 646.47293 -4022.7599 780.16074 14841.24 -19649.425 297.90972 677.92401 10559.084 1.0343783
|
|
121000 350.14087 -3334.2648 653.54886 -3987.8137 807.03694 14847.086 -19647.143 301.17047 1231.7405 10834.347 1.0080983
|
|
122000 353.2703 -3392.1736 659.25807 -4051.4317 790.08415 14802.976 -19648.342 303.8014 608.48434 10755.876 1.015453
|
|
123000 356.50134 -3351.3844 661.13084 -4012.5152 765.68373 14865.89 -19647.859 304.66442 455.96449 10769.393 1.0141785
|
|
124000 359.75143 -3399.7389 645.59268 -4045.3316 838.17932 14758.228 -19646.284 297.50407 1366.4127 10766.994 1.0144045
|
|
125000 362.99561 -3377.9557 642.40716 -4020.3629 764.85444 14856.98 -19648.707 296.03611 50.832713 10833.286 1.008197
|
|
126000 366.34009 -3430.9334 620.76964 -4051.703 819.17048 14776.823 -19651.21 286.06504 786.80724 10959.845 0.99655482
|
|
127000 369.65576 -3304.0337 657.36979 -3961.4035 722.09865 14961.098 -19650.383 302.93124 -617.63058 11002.927 0.99265288
|
|
128000 372.89106 -3350.4912 650.11432 -4000.6055 730.81891 14911.363 -19647.549 299.58775 -345.07238 10848.892 1.0067467
|
|
129000 375.9395 -3352.3377 659.05496 -4011.3927 801.5679 14827.902 -19648.553 303.7078 1024.8803 10761.064 1.0149634
|
|
130000 379.05924 -3331.3316 646.16758 -3977.4992 702.45572 14961.396 -19648.868 297.769 -813.36433 10734.344 1.0174899
|
|
131000 382.24409 -3378.3014 654.56592 -4032.8673 783.17916 14827.183 -19646.825 301.63915 314.88338 10797.279 1.0115592
|
|
132000 385.44093 -3294.3184 685.17163 -3979.4901 648.96238 15017.565 -19650.224 315.74297 -2184.2676 11184.021 0.97657963
|
|
133000 388.68642 -3343.5645 683.09706 -4026.6615 735.6572 14883.576 -19651.4 314.78696 -1185.4466 10996.315 0.99324975
|
|
134000 391.61811 -3362.5165 663.41639 -4025.9329 723.85251 14894.769 -19650.647 305.71765 -1275.2595 11191.14 0.97595841
|
|
135000 394.67542 -3415.5801 631.64607 -4047.2262 737.9634 14860.936 -19650.533 291.07715 -1173.4651 10946.547 0.99776548
|
|
136000 397.86076 -3387.9696 642.28653 -4030.2562 803.92941 14810.291 -19649.027 295.98052 558.5236 10880.977 1.0037781
|
|
137000 400.95476 -3306.5591 669.23431 -3975.7934 765.46865 14899.052 -19648.694 308.39869 -144.69146 11093.497 0.98454859
|
|
138000 404.0148 -3436.8724 604.66442 -4041.5368 827.0866 14774.497 -19649.223 278.64338 1039.4942 10877.528 1.0040964
|
|
139000 406.90658 -3316.7286 642.07761 -3958.8062 770.14988 14910.151 -19647.123 295.88425 586.61636 10830.229 1.0084817
|
|
140000 410.139 -3435.4909 646.60473 -4082.0956 742.88993 14819.762 -19649.242 297.97045 -924.6196 10763.567 1.0147274
|
|
141000 412.97397 -3349.8621 665.88867 -4015.7508 824.0151 14802.572 -19649.88 306.85693 1437.0343 10815.766 1.0098301
|
|
142000 415.69334 -3389.4803 656.80813 -4046.2884 815.9995 14783.418 -19649.538 302.67241 618.52893 10888.803 1.0030567
|
|
143000 418.35581 -3353.9126 657.39556 -4011.3081 754.07514 14876.046 -19648.455 302.94312 -761.67008 11210.215 0.97429771
|
|
144000 421.09581 -3399.1395 648.34596 -4047.4854 757.3745 14842.47 -19650.302 298.77285 -290.76144 10918.994 1.0002832
|
|
145000 423.89736 -3321.4046 672.82697 -3994.2315 727.01005 14923.103 -19648.023 310.05426 -94.548607 10776.144 1.0135431
|
|
146000 426.88246 -3334.4314 646.05182 -3980.4832 718.68787 14945.962 -19650.513 297.71566 -765.92932 10954.651 0.99702734
|
|
147000 429.03205 -3354.2563 655.47531 -4009.7316 732.63749 14902.593 -19649.108 302.05822 -430.8045 10725.851 1.0182956
|
|
148000 431.18588 -3337.8871 654.61295 -3992.5 769.42856 14880.899 -19650.086 301.66082 755.7811 10683.384 1.0223434
|
|
149000 434.07276 -3376.242 641.83503 -4018.0771 774.77423 14853.885 -19649.601 295.77246 361.77483 10814.831 1.0099174
|
|
150000 437.03956 -3361.8006 636.53661 -3998.3372 794.62666 14850.839 -19648.304 293.33083 621.45504 10840.943 1.0074849
|
|
151000 439.38767 -3385.8031 660.1222 -4045.9253 787.26849 14814.229 -19650.391 304.19961 540.19133 10758.994 1.0151587
|
|
152000 442.26277 -3343.2856 669.2682 -4012.5538 753.90842 14877.678 -19648.544 308.4143 -75.500409 10842.74 1.007318
|
|
153000 445.11162 -3302.9056 655.9137 -3958.8193 727.60445 14959.349 -19649.544 302.26024 -542.06617 11257.085 0.97024109
|
|
154000 447.79634 -3364.4801 640.01767 -4004.4977 786.40365 14853.443 -19648.083 294.93498 167.89008 11070.961 0.98655272
|
|
155000 450.80494 -3381.1697 648.14661 -4029.3163 745.34994 14870.872 -19649.681 298.68099 -484.22067 10953.454 0.99713629
|
|
156000 453.78255 -3355.8323 690.06687 -4045.8991 801.03438 14796.077 -19647.031 317.99881 646.55058 10808.799 1.010481
|
|
157000 456.74023 -3358.0471 624.66039 -3982.7075 751.73555 14908.971 -19646.858 287.85799 -171.8557 10800.265 1.0112796
|
|
158000 459.95793 -3361.8345 615.05113 -3976.8857 756.69986 14910.547 -19648.063 283.42982 565.78305 10581.632 1.0321741
|
|
159000 463.07595 -3354.6895 650.23744 -4004.9269 814.77489 14825.419 -19649.058 299.64448 1870.0288 10539.543 1.0362961
|
|
160000 465.61057 -3387.3316 642.27094 -4029.6026 756.42682 14859.059 -19648.66 295.97334 -306.78395 10898.921 1.0021255
|
|
161000 468.44261 -3343.0814 653.61712 -3996.6986 800.28065 14847.812 -19647.964 301.20192 595.15208 11010.736 0.99194886
|
|
162000 470.7058 -3324.2673 657.09555 -3981.3628 792.19065 14870.232 -19648.33 302.80486 1199.9282 10744.365 1.016541
|
|
163000 473.09732 -3342.7775 679.83215 -4022.6096 727.18841 14897.208 -19650.549 313.28241 -997.06935 11210.914 0.97423699
|
|
164000 475.81005 -3379.4848 625.20354 -4004.6883 757.14884 14881.551 -19648.134 288.10828 -76.040761 11090.621 0.9848039
|
|
165000 478.15052 -3386.1281 628.34429 -4014.4724 734.93844 14895.393 -19648.215 289.55562 -464.67688 11010.29 0.99198902
|
|
166000 480.8469 -3424.9866 658.25206 -4083.2387 818.88571 14746.189 -19651.579 303.33781 614.68026 10849.995 1.0066444
|
|
167000 483.26895 -3302.9751 671.15602 -3974.1311 685.34376 14987.713 -19650.202 309.28425 -1418.9099 11021.782 0.99095467
|
|
168000 485.209 -3327.7241 643.48556 -3971.2097 721.1792 14953.493 -19648.175 296.53306 -446.08256 10937.132 0.99862443
|
|
169000 487.10676 -3431.0038 640.85754 -4071.8613 803.41985 14771.642 -19650.096 295.32201 376.19715 10859.958 1.0057209
|
|
170000 489.25367 -3392.2951 632.96022 -4025.2553 780.55886 14838.676 -19647.453 291.68274 56.696342 10877.572 1.0040923
|
|
171000 492.07922 -3345.5847 636.41469 -3981.9994 714.60203 14949.089 -19649.18 293.27464 -1535.0279 11266.565 0.96942474
|
|
172000 494.84722 -3412.7904 624.36129 -4037.1517 797.10144 14813.176 -19649.883 287.72016 770.10845 10813.91 1.0100035
|
|
173000 497.32327 -3332.2803 635.28695 -3967.5672 704.08272 14974.011 -19650.007 292.75495 -1081.8724 11342.367 0.96294601
|
|
174000 499.19226 -3372.3767 600.06605 -3972.4427 711.3376 14958.707 -19647.835 276.52435 -963.09077 11005.88 0.99238652
|
|
175000 501.11676 -3378.6046 669.43573 -4048.0404 769.70451 14830.409 -19650.915 308.4915 -171.35864 10854.568 1.0062203
|
|
176000 503.01936 -3394.9346 634.14852 -4029.0831 693.23185 14923.391 -19648.477 292.23034 -1420.7325 10872.075 1.0046
|
|
177000 505.06396 -3411.4372 652.44563 -4063.8828 816.49405 14765.108 -19649.331 300.66207 808.65833 10842.157 1.0073721
|
|
178000 508.26742 -3366.5327 658.07457 -4024.6072 737.87074 14884.423 -19650.094 303.25602 -491.38544 11016.79 0.99140371
|
|
179000 511.57476 -3434.1251 629.75987 -4063.885 773.094 14804.889 -19647.271 290.20795 -650.98858 10960.219 0.99652083
|
|
180000 514.70512 -3383.3969 679.47789 -4062.8748 791.28905 14794.776 -19652.651 313.11917 390.13227 10803.493 1.0109774
|
|
181000 517.97242 -3388.246 636.14319 -4024.3892 823.56405 14798.147 -19650.585 293.14953 1415.4269 10861.759 1.0055541
|
|
182000 521.23139 -3408.0717 650.85109 -4058.9228 787.82137 14799.668 -19650.028 299.92727 -53.738357 10976.988 0.99499849
|
|
183000 524.54272 -3340.7676 643.08656 -3983.8542 743.8686 14917.46 -19648.747 296.3492 -242.82649 11011.924 0.99184185
|
|
184000 527.74844 -3433.1964 607.55441 -4040.7509 760.56557 14846.307 -19651.15 279.97516 -197.28739 10818.803 1.0095467
|
|
185000 530.94582 -3401.7191 644.98431 -4046.7034 753.52973 14846.192 -19648.963 297.22372 13.718959 10734.268 1.0174971
|
|
186000 534.12608 -3423.214 645.14548 -4068.3595 824.69067 14753.103 -19649.007 297.298 897.60049 10756.426 1.0154011
|
|
187000 537.23581 -3344.7412 649.84528 -3994.5864 752.1529 14901.88 -19652.455 299.46377 -316.55785 10904.143 1.0016456
|
|
188000 539.86768 -3324.6336 669.85221 -3994.4858 782.33881 14869.239 -19648.467 308.68343 344.3233 10934.187 0.99889334
|
|
189000 542.81487 -3337.352 659.23929 -3996.5913 737.23792 14910.279 -19647.745 303.79275 -427.15321 11004.478 0.99251298
|
|
190000 545.85026 -3408.1123 677.18274 -4085.295 814.76646 14747.084 -19649.094 312.0615 265.85399 10972.917 0.99536771
|
|
191000 548.22635 -3374.5792 652.43146 -4027.0106 798.72937 14819.149 -19648.559 300.65554 589.27577 10894.944 1.0024913
|
|
192000 550.15801 -3380.4072 663.81497 -4044.2222 764.97864 14837.259 -19648.504 305.90133 24.769315 10859.15 1.0057958
|
|
193000 552.10156 -3333.7718 665.59132 -3999.3631 777.8822 14869.312 -19650.441 306.71991 341.07365 10920.172 1.0001753
|
|
194000 554.11349 -3353.0683 659.14773 -4012.2161 728.41507 14904.858 -19649.309 303.75055 -526.17181 10900.056 1.0020212
|
|
195000 556.0744 -3353.3614 680.88951 -4034.2509 733.19005 14881.482 -19651.024 313.76967 -818.00122 10917.711 1.0004008
|
|
196000 558.79417 -3344.6073 652.72643 -3997.3337 746.06025 14902.023 -19648.103 300.79147 -542.4291 10965.793 0.99601433
|
|
197000 561.88103 -3361.3955 649.81715 -4011.2127 778.20383 14857.622 -19650.459 299.45081 758.15369 10855.892 1.0060976
|
|
198000 564.71123 -3375.0547 639.90978 -4014.9644 769.46044 14864.345 -19651.635 294.88526 541.36956 10764.059 1.0146811
|
|
199000 566.62662 -3340.6462 680.56676 -4021.2129 742.41536 14883.325 -19650.541 313.62094 -242.81889 10781.093 1.0130778
|
|
200000 568.5192 -3392.5132 655.59989 -4048.1131 788.37821 14810.426 -19650.31 302.11563 452.50967 10884.769 1.0034285
|
|
Loop time of 568.519 on 12 procs for 200000 steps with 1089 atoms
|
|
|
|
Performance: 30.395 ns/day, 0.790 hours/ns, 351.791 timesteps/s
|
|
93.1% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 225.29 | 244.44 | 283.93 | 111.9 | 43.00
|
|
Bond | 0.13517 | 0.2753 | 1.2102 | 54.4 | 0.05
|
|
Kspace | 121.44 | 161.43 | 181.09 | 137.9 | 28.40
|
|
Neigh | 20.445 | 20.505 | 20.539 | 0.7 | 3.61
|
|
Comm | 53.62 | 59.557 | 62.217 | 42.3 | 10.48
|
|
Output | 0.012041 | 0.012435 | 0.016413 | 1.1 | 0.00
|
|
Modify | 57.983 | 65.646 | 81.081 | 108.2 | 11.55
|
|
Other | | 16.66 | | | 2.93
|
|
|
|
Nlocal: 90.7500 ave 101 max 83 min
|
|
Histogram: 3 1 1 2 0 1 0 1 1 2
|
|
Nghost: 3759.42 ave 3809 max 3712 min
|
|
Histogram: 2 0 0 3 2 1 1 0 2 1
|
|
Neighs: 32260.6 ave 36917 max 28405 min
|
|
Histogram: 1 1 2 4 0 0 1 1 0 2
|
|
|
|
Total # of neighbors = 387127
|
|
Ave neighs/atom = 355.48852
|
|
Ave special neighs/atom = 2.0495868
|
|
Neighbor list builds = 8468
|
|
Dangerous builds = 4
|
|
|
|
reset_timestep 0
|
|
unfix NPT
|
|
fix NVT all nvt temp ${TK} ${TK} 100
|
|
fix NVT all nvt temp 300 ${TK} 100
|
|
fix NVT all nvt temp 300 300 100
|
|
|
|
variable dlambda equal 1.0
|
|
variable minusdl equal -1.0
|
|
variable dqC equal (0.48+0.24)*v_dlambda
|
|
variable dqH equal -0.06*v_dlambda
|
|
variable dqF equal -0.12*v_dlambda
|
|
|
|
compute FEP all fep ${TK} pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
|
|
compute FEP all fep 300 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda atom charge 1 v_dqC atom charge 2 v_dqH atom charge 3 v_dqF
|
|
|
|
fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep
|
|
|
|
dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu
|
|
dump_modify TRAJ element C H F H O
|
|
|
|
run 500000
|
|
PPPM initialization ...
|
|
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
|
G vector (1/distance) = 0.26771633
|
|
grid = 12 12 12
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.025848288
|
|
estimated relative force accuracy = 7.7841351e-05
|
|
using double precision FFTW3
|
|
3d grid and FFT values/proc = 1859 144
|
|
FEP settings ...
|
|
temperature = 300.000000
|
|
tail no
|
|
lj/cut/coul/long/soft lambda 2-2 4-5
|
|
lj/cut/coul/long/soft lambda 3-3 4-5
|
|
1-1 charge
|
|
2-2 charge
|
|
3-3 charge
|
|
Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 4 4 4
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(3) neighbor class addition, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes
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Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
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0 0 -3392.5233 655.59989 -4048.1232 788.37821 14629.081 -19468.975 302.11563 66.207268 10884.769 1.0034285
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1000 1.6811173 -3299.5075 692.20562 -3991.7131 778.25752 14691.657 -19467.153 318.9844 531.54794 10884.769 1.0034285
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2000 3.4266793 -3345.8401 672.15357 -4017.9937 754.89913 14692.39 -19468.044 309.74395 -147.16589 10884.769 1.0034285
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3000 5.6563153 -3347.3876 680.24737 -4027.635 801.32207 14634.959 -19469.614 313.47376 608.24729 10884.769 1.0034285
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4000 8.3285509 -3422.8843 642.07627 -4064.9605 749.54977 14646.739 -19465.434 295.88363 -798.2545 10884.769 1.0034285
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5000 11.003447 -3395.7269 651.90953 -4047.6364 794.41883 14625.696 -19470.699 300.41502 424.90838 10884.769 1.0034285
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6000 13.554516 -3379.3207 658.82739 -4038.1481 774.56484 14650.196 -19467.307 303.60294 264.50083 10884.769 1.0034285
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7000 16.06654 -3328.1712 672.06632 -4000.2376 770.43733 14691.469 -19467.518 309.70374 374.91512 10884.769 1.0034285
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8000 18.586977 -3346.4967 669.43289 -4015.9296 713.43009 14734.686 -19468.413 308.49019 -994.22271 10884.769 1.0034285
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9000 21.139807 -3421.4727 630.54971 -4052.0224 736.3754 14677.94 -19470.208 290.57192 -796.49483 10884.769 1.0034285
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10000 23.693652 -3358.3053 637.70114 -3996.0064 727.79701 14741.394 -19469.333 293.86747 -489.17242 10884.769 1.0034285
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11000 26.356224 -3382.4087 618.63949 -4001.0482 741.78751 14716.947 -19465.321 285.08342 -330.3192 10884.769 1.0034285
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12000 29.112214 -3334.5468 638.43918 -3972.986 747.02393 14738.603 -19465.776 294.20758 -68.170368 10884.769 1.0034285
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13000 31.812909 -3371.0486 647.96184 -4019.0104 765.94159 14678.816 -19469.352 298.59584 -97.249564 10884.769 1.0034285
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14000 34.538916 -3297.7217 678.51414 -3976.2359 668.98723 14819.716 -19468.779 312.67505 -1268.1136 10884.769 1.0034285
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15000 37.266623 -3373.087 639.38201 -4012.469 767.32979 14680.789 -19468.002 294.64205 171.53467 10884.769 1.0034285
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16000 40.009645 -3402.4215 652.00299 -4054.4245 771.91001 14636.237 -19469.143 300.45809 -197.81675 10884.769 1.0034285
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17000 42.748199 -3354.9429 642.32354 -3997.2664 782.37106 14681.343 -19466.539 295.99758 514.80071 10884.769 1.0034285
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18000 45.577128 -3344.8765 654.36132 -3999.2378 753.06347 14710.625 -19468.472 301.54486 26.607457 10884.769 1.0034285
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19000 48.37701 -3369.9861 651.23758 -4021.2236 682.11084 14757.597 -19469.739 300.10537 -1381.4838 10884.769 1.0034285
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20000 51.238304 -3372.16 644.79106 -4016.9511 761.96533 14683.158 -19468.941 297.13467 33.694074 10884.769 1.0034285
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21000 54.015707 -3391.5503 634.23099 -4025.7813 728.48913 14708.684 -19469.76 292.26834 -694.66683 10884.769 1.0034285
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22000 56.748778 -3332.257 649.13725 -3981.3943 739.20186 14741.91 -19467.548 299.13749 0.53749352 10884.769 1.0034285
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23000 59.447737 -3334.7011 648.36185 -3983.063 763.34358 14713.701 -19466.712 298.78017 351.84157 10884.769 1.0034285
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24000 62.111912 -3311.1433 671.52415 -3982.6675 741.0101 14733.039 -19466.072 309.4539 -399.81499 10884.769 1.0034285
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25000 64.685375 -3386.7822 632.09186 -4018.8741 740.02281 14704.199 -19470.911 291.28258 -1002.7393 10884.769 1.0034285
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26000 67.048266 -3430.0077 621.11236 -4051.12 816.18615 14595.604 -19467.786 286.22297 850.44682 10884.769 1.0034285
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27000 69.2054 -3417.9883 652.66224 -4070.6505 746.17234 14644.289 -19468.924 300.76189 -501.95941 10884.769 1.0034285
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28000 71.879128 -3352.973 634.50476 -3987.4777 792.88584 14678.588 -19466.619 292.3945 529.47638 10884.769 1.0034285
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29000 74.522808 -3418.1756 641.58878 -4059.7643 821.6061 14579.297 -19465.982 295.65899 805.47244 10884.769 1.0034285
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30000 77.171838 -3343.4995 663.09171 -4006.5912 753.23767 14701.935 -19467.09 305.56803 157.34857 10884.769 1.0034285
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31000 79.798534 -3362.1992 607.29189 -3969.4911 719.52107 14770.077 -19466.154 279.85418 -872.39699 10884.769 1.0034285
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32000 82.481369 -3377.2456 642.72578 -4019.9714 777.98481 14664.043 -19467.043 296.18294 70.648441 10884.769 1.0034285
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33000 85.125024 -3374.4755 677.62709 -4052.1026 776.50672 14634.382 -19467.03 312.26627 -118.61804 10884.769 1.0034285
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34000 87.693977 -3391.7554 630.0941 -4021.8495 793.58227 14647.164 -19468.672 290.36197 336.4751 10884.769 1.0034285
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35000 89.550172 -3363.8961 653.24835 -4017.1445 783.07559 14658.706 -19466.708 301.03198 831.25835 10884.769 1.0034285
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36000 92.042449 -3378.157 630.28905 -4008.4461 749.13541 14702.888 -19465.523 290.45181 -435.24553 10884.769 1.0034285
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37000 94.675515 -3396.8788 636.51966 -4033.3984 786.47438 14640.41 -19466.285 293.32302 180.31598 10884.769 1.0034285
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38000 97.317783 -3369.1654 656.56119 -4025.7265 820.3147 14615.021 -19466.701 302.55862 848.43605 10884.769 1.0034285
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39000 99.949448 -3377.1989 661.29735 -4038.4963 780.48734 14642.238 -19468.079 304.74115 255.92285 10884.769 1.0034285
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40000 102.60942 -3390.9886 647.44653 -4038.4351 757.42692 14668.825 -19468.007 298.35837 -475.42316 10884.769 1.0034285
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41000 105.28411 -3350.2253 658.81357 -4009.0389 730.42814 14719.114 -19464.283 303.59657 -903.03585 10884.769 1.0034285
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42000 107.89321 -3355.1829 634.64919 -3989.8321 717.07127 14753.812 -19467.937 292.46106 -820.68512 10884.769 1.0034285
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43000 110.2896 -3373.1254 662.48847 -4035.6139 797.42473 14630.014 -19469.184 305.29005 732.6283 10884.769 1.0034285
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44000 112.96943 -3342.8197 643.15451 -3985.9742 762.76344 14711.295 -19467.518 296.38051 252.72321 10884.769 1.0034285
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45000 115.66085 -3392.7496 643.46918 -4036.2187 795.50991 14628.5 -19466.034 296.52551 460.31078 10884.769 1.0034285
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46000 118.28419 -3345.3294 647.45671 -3992.7862 751.60875 14720.847 -19469.691 298.36306 -67.285324 10884.769 1.0034285
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47000 120.92672 -3374.6939 650.82643 -4025.5203 803.91747 14632.871 -19469.068 299.9159 885.67175 10884.769 1.0034285
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48000 123.54131 -3376.5834 656.4403 -4033.0237 728.45645 14702.693 -19469.04 302.50291 -592.86252 10884.769 1.0034285
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49000 126.16474 -3302.6257 677.14869 -3979.7744 763.27829 14719.458 -19466.816 312.04582 579.20607 10884.769 1.0034285
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50000 128.80017 -3394.6384 642.49782 -4037.1362 766.45009 14659.889 -19468.203 296.07789 -418.98788 10884.769 1.0034285
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51000 131.48223 -3403.5465 631.70758 -4035.2541 771.11904 14657.269 -19467.996 291.1055 17.264108 10884.769 1.0034285
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52000 134.22028 -3369.879 620.83184 -3990.7108 736.45855 14735.253 -19467.571 286.09371 -79.30133 10884.769 1.0034285
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53000 137.03314 -3355.713 667.45254 -4023.1655 750.49151 14687.892 -19464.642 307.5776 -204.76425 10884.769 1.0034285
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54000 140.0659 -3339.4836 644.53634 -3984.0199 774.20855 14704.183 -19469.11 297.01729 -21.870424 10884.769 1.0034285
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55000 142.8789 -3248.5052 709.42519 -3957.9304 707.80441 14794.891 -19468.98 326.91957 -165.74795 10884.769 1.0034285
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56000 145.47586 -3301.0284 658.78202 -3959.8105 704.22566 14798.124 -19467.571 303.58203 -276.54505 10884.769 1.0034285
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57000 148.04988 -3352.8114 649.85313 -4002.6645 718.43598 14742.119 -19469.268 299.46739 -803.50287 10884.769 1.0034285
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58000 150.62787 -3435.8725 630.39743 -4066.27 770.59375 14625.095 -19468.445 290.50175 -794.47088 10884.769 1.0034285
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59000 153.23446 -3343.2966 661.03067 -4004.3273 788.14877 14670.463 -19466.965 304.61826 715.38661 10884.769 1.0034285
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60000 155.86291 -3388.4494 662.45218 -4050.9016 771.51382 14637.842 -19468.024 305.27332 228.70354 10884.769 1.0034285
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61000 158.41542 -3341.684 656.71252 -3998.3965 710.02044 14756.957 -19469.342 302.62835 -939.67674 10884.769 1.0034285
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62000 160.90203 -3317.5062 633.12081 -3950.627 756.91435 14754.893 -19467.791 291.75675 -116.56738 10884.769 1.0034285
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63000 163.46632 -3349.249 665.61313 -4014.8621 781.57201 14667.451 -19469.657 306.72996 137.78175 10884.769 1.0034285
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64000 166.12552 -3296.4818 688.03213 -3984.5139 740.17128 14737.654 -19468.095 317.06115 320.87241 10884.769 1.0034285
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65000 168.67528 -3316.3065 672.07188 -3988.3784 777.23737 14696.693 -19467.354 309.7063 636.33474 10884.769 1.0034285
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66000 170.35008 -3381.5748 665.59937 -4047.1742 753.27584 14663.084 -19468.005 306.72362 -611.51143 10884.769 1.0034285
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67000 172.36153 -3436.1104 638.38336 -4074.4938 771.9136 14620.585 -19469.51 294.18185 -624.63906 10884.769 1.0034285
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68000 174.4599 -3331.1812 667.82988 -3999.011 748.29988 14717.236 -19469.158 307.75149 266.97949 10884.769 1.0034285
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69000 177.08185 -3353.5416 659.14109 -4012.6827 768.60823 14682.912 -19467.344 303.74749 386.21889 10884.769 1.0034285
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70000 179.6983 -3404.6246 632.16162 -4036.7862 813.50016 14614.534 -19469.311 291.31473 749.62239 10884.769 1.0034285
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71000 182.3267 -3384.8668 636.17053 -4021.0373 736.18673 14706.881 -19468.253 293.16213 -621.97708 10884.769 1.0034285
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72000 184.97665 -3406.7832 639.97066 -4046.7539 802.95794 14614.5 -19468.425 294.91332 747.74532 10884.769 1.0034285
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73000 187.63822 -3350.1839 656.01408 -4006.1979 796.29969 14662.092 -19468.075 302.3065 1094.7749 10884.769 1.0034285
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74000 190.31152 -3364.0697 641.24144 -4005.3111 708.3915 14751.579 -19468.594 295.49892 -1060.3998 10884.769 1.0034285
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75000 192.94703 -3344.0246 619.05004 -3963.0746 714.57627 14787.263 -19469.194 285.27261 -695.76735 10884.769 1.0034285
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76000 195.58904 -3348.1396 658.00002 -4006.1396 724.11817 14733.46 -19465.887 303.22166 -500.54075 10884.769 1.0034285
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77000 198.23386 -3302.3014 683.31477 -3985.6162 799.39383 14677.221 -19466.192 314.88728 1169.1764 10884.769 1.0034285
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78000 200.91817 -3355.1494 652.84212 -4007.9915 766.02973 14691.262 -19469.202 300.84478 -89.602404 10884.769 1.0034285
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79000 203.18307 -3338.1582 663.94322 -4002.1014 731.94742 14730.828 -19469.086 305.96043 -514.05802 10884.769 1.0034285
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80000 205.54876 -3305.6879 657.27741 -3962.9653 724.63653 14776.787 -19468.885 302.88867 -85.315398 10884.769 1.0034285
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81000 208.20428 -3420.5065 649.28955 -4069.7961 825.56991 14569.69 -19469.393 299.20768 900.03551 10884.769 1.0034285
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82000 210.96477 -3371.4178 650.22749 -4021.6453 718.597 14725.782 -19469.387 299.6399 -869.42154 10884.769 1.0034285
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83000 213.62045 -3413.08 644.35951 -4057.4395 799.05883 14609.683 -19470.186 296.9358 159.67984 10884.769 1.0034285
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84000 216.12916 -3387.3358 648.4488 -4035.7846 737.86969 14690.171 -19466.51 298.82024 -448.98917 10884.769 1.0034285
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85000 217.78977 -3355.3349 651.60638 -4006.9412 763.37146 14691.793 -19467.511 300.27533 211.15989 10884.769 1.0034285
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86000 220.24331 -3392.521 649.59384 -4042.1148 731.63559 14691.855 -19469.003 299.3479 -783.61319 10884.769 1.0034285
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87000 222.85728 -3346.3695 649.33458 -3995.7041 742.91425 14725.386 -19469.239 299.22843 -339.24385 10884.769 1.0034285
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88000 225.03915 -3352.5714 666.78268 -4019.3541 687.63084 14757.357 -19468.462 307.26892 -1587.4069 10884.769 1.0034285
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89000 227.65977 -3404.9342 603.96862 -4008.9029 761.27643 14693.623 -19467.157 278.32274 -9.6654117 10884.769 1.0034285
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90000 230.33312 -3388.3658 650.41591 -4038.7817 782.96102 14642.793 -19467.954 299.72673 35.503993 10884.769 1.0034285
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91000 232.97093 -3345.3341 682.11092 -4027.445 756.44601 14681.236 -19468.634 314.33252 -299.00279 10884.769 1.0034285
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92000 235.61364 -3358.6697 681.92535 -4040.595 757.04448 14669.511 -19469.866 314.24701 -352.88605 10884.769 1.0034285
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93000 238.19708 -3398.8534 622.43523 -4021.2886 746.45093 14697.035 -19468.344 286.83258 -293.99367 10884.769 1.0034285
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94000 240.91931 -3387.6874 625.71972 -4013.4071 785.29423 14668.442 -19469.791 288.34615 380.29332 10884.769 1.0034285
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95000 243.45274 -3338.2567 657.14629 -3995.403 707.60283 14757.373 -19466.122 302.82824 -1259.7291 10884.769 1.0034285
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|
96000 245.12248 -3346.2709 643.8836 -3990.1545 723.21226 14750.182 -19466.67 296.71649 -545.5226 10884.769 1.0034285
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|
97000 246.87645 -3304.122 661.68987 -3965.8119 718.72307 14779.498 -19468.737 304.92203 -185.89581 10884.769 1.0034285
|
|
98000 248.95971 -3384.1246 633.68902 -4017.8136 713.00288 14734.686 -19468.944 292.01859 -851.96113 10884.769 1.0034285
|
|
99000 251.61686 -3317.834 694.86722 -4012.7012 708.60818 14743.924 -19468.702 320.21093 -1099.8099 10884.769 1.0034285
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100000 254.37772 -3372.7172 649.88143 -4022.5987 733.96698 14707.79 -19467.51 299.48043 -597.95684 10884.769 1.0034285
|
|
101000 256.34824 -3435.4402 625.03479 -4060.475 789.53059 14615.97 -19470.526 288.03052 225.99984 10884.769 1.0034285
|
|
102000 258.79934 -3425.5736 639.52625 -4065.0999 750.05378 14650.15 -19467.654 294.70852 -572.89126 10884.769 1.0034285
|
|
103000 260.46195 -3333.926 659.51738 -3993.4434 757.30801 14710.804 -19466.38 303.9209 -358.44401 10884.769 1.0034285
|
|
104000 262.54144 -3389.8992 631.351 -4021.2502 752.08137 14694.458 -19470.392 290.94118 -237.00267 10884.769 1.0034285
|
|
105000 264.6734 -3415.1147 625.29265 -4040.4073 756.35163 14669.962 -19470.415 288.14935 -281.84399 10884.769 1.0034285
|
|
106000 266.35046 -3362.2713 666.64093 -4028.9122 728.0197 14707.008 -19467.447 307.20359 -668.83961 10884.769 1.0034285
|
|
107000 268.22001 -3430.7377 655.6673 -4086.405 803.62099 14577.727 -19470.435 302.14669 226.49862 10884.769 1.0034285
|
|
108000 269.88995 -3361.2862 631.43629 -3992.7225 738.09167 14735.144 -19468.752 290.98048 -382.52042 10884.769 1.0034285
|
|
109000 272.0943 -3391.7549 656.64697 -4048.4019 731.46183 14686.123 -19469.336 302.59815 -637.73354 10884.769 1.0034285
|
|
110000 274.69862 -3402.8856 654.59929 -4057.4849 754.83158 14652.555 -19468.706 301.65453 -470.27119 10884.769 1.0034285
|
|
111000 277.34594 -3407.6623 637.27419 -4044.9365 743.58123 14675.4 -19466.6 293.67072 -760.83259 10884.769 1.0034285
|
|
112000 279.95177 -3373.2725 669.32743 -4042.5999 797.16485 14624.093 -19467.521 308.44159 451.16773 10884.769 1.0034285
|
|
113000 282.53937 -3374.0439 635.31101 -4009.3549 767.44434 14689.266 -19469.928 292.76604 388.36057 10884.769 1.0034285
|
|
114000 285.15729 -3355.1053 672.59494 -4027.7002 808.32237 14629.692 -19469.661 309.94734 1002.8272 10884.769 1.0034285
|
|
115000 287.84578 -3359.004 660.70192 -4019.7059 731.84606 14710.561 -19465.158 304.46676 -457.49989 10884.769 1.0034285
|
|
116000 290.46333 -3382.5167 641.72191 -4024.2386 826.16333 14616.715 -19470.01 295.72033 1130.134 10884.769 1.0034285
|
|
117000 293.11821 -3376.6964 631.64923 -4008.3456 709.40616 14748.01 -19469.103 291.07861 -850.75899 10884.769 1.0034285
|
|
118000 295.72339 -3353.0927 647.77555 -4000.8682 772.26793 14687.698 -19465.814 298.50999 456.68483 10884.769 1.0034285
|
|
119000 298.37494 -3338.412 676.05272 -4014.4648 782.58297 14667.708 -19467.257 311.54076 274.30478 10884.769 1.0034285
|
|
120000 300.99892 -3369.5163 633.21226 -4002.7286 750.49722 14710.536 -19467.622 291.79889 -438.76584 10884.769 1.0034285
|
|
121000 303.65442 -3379.5503 679.62301 -4059.1733 830.62237 14575.648 -19468.974 313.18604 1031.6905 10884.769 1.0034285
|
|
122000 306.36223 -3408.1155 630.17182 -4038.2873 802.12111 14620.834 -19464.787 290.39779 687.35703 10884.769 1.0034285
|
|
123000 308.99604 -3385.1654 673.26825 -4058.4336 771.81722 14635.627 -19468.367 310.25762 -169.60669 10884.769 1.0034285
|
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223000 565.98714 -3346.7214 669.63944 -4016.3608 764.99511 14681.791 -19467.035 308.58538 131.44267 10884.769 1.0034285
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238000 606.33347 -3363.2348 621.64572 -3984.8805 726.79043 14750.753 -19465.997 286.46876 -276.94763 10884.769 1.0034285
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239000 609.13193 -3383.6128 612.63979 -3996.2526 746.19351 14717.629 -19467.949 282.31862 -10.811572 10884.769 1.0034285
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245000 624.71222 -3303.4384 669.82551 -3973.2639 682.63561 14803.128 -19467.636 308.67112 -1372.7797 10884.769 1.0034285
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246000 627.46348 -3323.935 687.44347 -4011.3784 750.35213 14703.054 -19468.738 316.78989 -160.63452 10884.769 1.0034285
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248000 632.76757 -3342.9018 674.28921 -4017.191 744.18489 14702.606 -19467.877 310.7281 -421.04643 10884.769 1.0034285
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249000 635.47957 -3358.8594 641.88561 -4000.745 760.8686 14698.408 -19466.425 295.79577 -266.24875 10884.769 1.0034285
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252000 643.28133 -3362.5697 647.51008 -4010.0798 763.88481 14690.92 -19468.546 298.38765 157.32221 10884.769 1.0034285
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|
|
381000 980.58199 -3427.1163 632.10115 -4059.2175 731.32143 14673.92 -19467.368 291.28687 -1015.951 10884.769 1.0034285
|
|
382000 983.24932 -3407.2345 652.4791 -4059.7136 759.11685 14641.357 -19467.033 300.67749 -671.65593 10884.769 1.0034285
|
|
383000 986.04113 -3408.3286 666.85296 -4075.1816 776.32424 14613.499 -19468.499 307.30131 -73.958949 10884.769 1.0034285
|
|
384000 988.75861 -3359.8866 635.72516 -3995.6117 798.58426 14667.647 -19467.821 292.95689 983.50413 10884.769 1.0034285
|
|
385000 991.22446 -3353.4795 638.79672 -3992.2762 736.62296 14737.623 -19470.42 294.37234 -274.77882 10884.769 1.0034285
|
|
386000 992.87203 -3346.2443 672.88902 -4019.1334 759.42576 14682.359 -19466.91 310.08286 -368.60229 10884.769 1.0034285
|
|
387000 994.51655 -3352.8824 626.75695 -3979.6394 752.854 14728.283 -19466.411 288.82413 1.4391005 10884.769 1.0034285
|
|
388000 996.79768 -3344.6816 643.55332 -3988.2349 673.63689 14800.807 -19469.156 296.56429 -1359.1831 10884.769 1.0034285
|
|
389000 999.4092 -3361.4696 648.93001 -4010.3996 767.66223 14686.227 -19468.957 299.04199 63.159846 10884.769 1.0034285
|
|
390000 1001.9457 -3367.6668 659.63724 -4027.304 742.27847 14693.641 -19469.854 303.97613 -843.80314 10884.769 1.0034285
|
|
391000 1004.4523 -3370.3286 641.34052 -4011.6692 765.62811 14686.418 -19467.786 295.54458 -48.549432 10884.769 1.0034285
|
|
392000 1007.1426 -3401.703 637.24282 -4038.9458 773.1 14651.224 -19469.165 293.65626 -253.39055 10884.769 1.0034285
|
|
393000 1009.8635 -3467.583 641.83456 -4109.4176 760.5471 14593.099 -19468.446 295.77224 -817.85297 10884.769 1.0034285
|
|
394000 1012.6183 -3360.7766 647.87601 -4008.6526 738.05537 14715.236 -19467.358 298.55629 -281.66083 10884.769 1.0034285
|
|
395000 1015.4271 -3368.297 646.29159 -4014.5886 747.09846 14700.781 -19468.696 297.82615 -663.57643 10884.769 1.0034285
|
|
396000 1018.2666 -3398.3696 634.89164 -4033.2612 803.00342 14628.204 -19469.851 292.57279 793.51196 10884.769 1.0034285
|
|
397000 1020.9234 -3374.8009 635.84579 -4010.6467 732.63361 14717.488 -19467.682 293.01248 -147.47238 10884.769 1.0034285
|
|
398000 1023.6151 -3370.9394 648.01566 -4018.955 774.807 14672.938 -19471.192 298.62064 441.29338 10884.769 1.0034285
|
|
399000 1026.3801 -3332.699 668.81383 -4001.5128 704.72763 14757.001 -19468.119 308.20492 -1084.1645 10884.769 1.0034285
|
|
400000 1029.0555 -3376.3362 657.93325 -4034.2695 786.41524 14645.266 -19470.147 303.1909 544.13644 10884.769 1.0034285
|
|
401000 1031.7874 -3370.9799 638.07362 -4009.0535 736.35682 14716.958 -19468.269 294.03911 -367.65623 10884.769 1.0034285
|
|
402000 1034.4333 -3345.1544 697.33814 -4042.4925 769.68018 14652.68 -19468.771 321.34958 9.2288166 10884.769 1.0034285
|
|
403000 1037.018 -3349.4752 660.36144 -4009.8367 690.6913 14764.396 -19468.676 304.30986 -1670.3864 10884.769 1.0034285
|
|
404000 1039.6606 -3382.9118 660.89589 -4043.8076 825.90265 14587.886 -19463.895 304.55615 942.32665 10884.769 1.0034285
|
|
405000 1042.2796 -3397.3964 681.72998 -4079.1264 793.88223 14587.653 -19468.257 314.15698 415.67286 10884.769 1.0034285
|
|
406000 1044.9808 -3402.9431 648.36459 -4051.3077 766.88458 14643.987 -19467.57 298.78143 -162.44727 10884.769 1.0034285
|
|
407000 1047.6043 -3377.8779 662.47338 -4040.3513 748.55386 14674.534 -19467.112 305.28309 -491.98416 10884.769 1.0034285
|
|
408000 1050.2641 -3385.5847 609.26854 -3994.8532 738.63261 14725.279 -19466.19 280.76507 -573.30388 10884.769 1.0034285
|
|
409000 1052.9827 -3376.0052 651.35642 -4027.3616 750.60712 14684.359 -19468.109 300.16014 -213.35265 10884.769 1.0034285
|
|
410000 1055.657 -3419.0881 637.73756 -4056.8257 784.31504 14625.611 -19469.47 293.88425 185.56083 10884.769 1.0034285
|
|
411000 1058.2875 -3327.106 636.59227 -3963.6982 707.37434 14790.405 -19467.186 293.35648 -847.68147 10884.769 1.0034285
|
|
412000 1060.9539 -3382.3478 634.65562 -4017.0034 813.05516 14634.903 -19468.395 292.46402 717.61621 10884.769 1.0034285
|
|
413000 1063.586 -3425.3103 639.78338 -4065.0937 801.05636 14598.007 -19468.535 294.82701 395.75314 10884.769 1.0034285
|
|
414000 1065.9717 -3322.6101 702.16079 -4024.7709 753.61839 14683.978 -19468.983 323.57197 166.28603 10884.769 1.0034285
|
|
415000 1067.8797 -3354.1194 647.07601 -4001.1954 718.93319 14740.782 -19466.04 298.18763 -795.99231 10884.769 1.0034285
|
|
416000 1070.6077 -3391.8179 629.08712 -4020.9051 778.37411 14662.889 -19468.491 289.89793 -84.943012 10884.769 1.0034285
|
|
417000 1073.342 -3359.1581 681.19476 -4040.3529 702.03533 14720.619 -19467.898 313.91034 -1639.934 10884.769 1.0034285
|
|
418000 1076.1271 -3361.7629 672.17973 -4033.9427 800.9714 14625.716 -19468.025 309.756 1001.7583 10884.769 1.0034285
|
|
419000 1078.9016 -3422.0939 623.23598 -4045.3299 753.66053 14667.389 -19470.661 287.20159 -562.58027 10884.769 1.0034285
|
|
420000 1081.7531 -3398.6199 633.12967 -4031.7496 726.90592 14703.075 -19469.106 291.76083 -943.75969 10884.769 1.0034285
|
|
421000 1084.4733 -3385.261 638.07993 -4023.341 744.2368 14692.674 -19467.592 294.04203 -778.2825 10884.769 1.0034285
|
|
422000 1086.8092 -3341.8254 655.87413 -3997.6995 753.69612 14711.506 -19469.033 302.24201 126.80561 10884.769 1.0034285
|
|
423000 1089.4273 -3357.2203 633.02327 -3990.2435 731.31415 14739.149 -19465.74 291.7118 -358.6369 10884.769 1.0034285
|
|
424000 1092.0401 -3297.0268 630.59183 -3927.6186 731.42536 14802.617 -19468.369 290.59134 50.152368 10884.769 1.0034285
|
|
425000 1094.6111 -3394.7354 628.16828 -4022.9036 778.12189 14658.356 -19467.247 289.4745 63.028678 10884.769 1.0034285
|
|
426000 1097.2256 -3406.2071 639.29361 -4045.5007 851.67287 14563.764 -19465.89 294.60131 1683.5167 10884.769 1.0034285
|
|
427000 1099.8435 -3339.3744 666.67498 -4006.0494 772.76153 14683.558 -19469.281 307.21928 314.75512 10884.769 1.0034285
|
|
428000 1102.4937 -3304.4879 704.60776 -4009.0956 744.40078 14709.513 -19469.945 324.69959 -419.5764 10884.769 1.0034285
|
|
429000 1105.1978 -3367.4955 629.82415 -3997.3197 737.69623 14726.621 -19465.699 290.23757 -608.01844 10884.769 1.0034285
|
|
430000 1107.9776 -3359.7485 640.48499 -4000.2335 732.29285 14726.999 -19464.513 295.15033 -346.46851 10884.769 1.0034285
|
|
431000 1110.7142 -3347.104 644.73531 -3991.8393 713.68197 14753.969 -19466.15 297.10898 -293.93383 10884.769 1.0034285
|
|
432000 1113.3394 -3381.7603 627.72534 -4009.4856 772.22908 14681.906 -19469.528 289.27039 66.938654 10884.769 1.0034285
|
|
433000 1116.0902 -3288.8666 678.07131 -3966.9379 726.4096 14767.857 -19467.14 312.47098 -257.87815 10884.769 1.0034285
|
|
434000 1118.8714 -3291.5454 674.0904 -3965.6358 702.19642 14795.201 -19467.848 310.63648 -772.05848 10884.769 1.0034285
|
|
435000 1121.468 -3391.6417 632.62604 -4024.2677 738.25983 14699.554 -19466.935 291.52875 -384.71448 10884.769 1.0034285
|
|
436000 1124.0333 -3344.7129 646.74396 -3991.4568 771.38627 14700.271 -19468.64 298.03461 339.23376 10884.769 1.0034285
|
|
437000 1126.5789 -3302.6073 677.89365 -3980.501 759.4459 14722.343 -19467.612 312.38911 28.537371 10884.769 1.0034285
|
|
438000 1128.318 -3364.6718 641.55328 -4006.2251 740.91385 14715.521 -19468.002 295.64262 -380.48502 10884.769 1.0034285
|
|
439000 1130.0254 -3385.4502 642.70576 -4028.156 766.67713 14668.95 -19469.426 296.17371 24.277727 10884.769 1.0034285
|
|
440000 1131.7117 -3315.5933 659.40856 -3975.0018 707.82757 14781.992 -19468.232 303.87075 -533.76874 10884.769 1.0034285
|
|
441000 1133.4598 -3321.2249 675.81165 -3997.0366 674.39899 14791.898 -19468.547 311.42968 -1579.1482 10884.769 1.0034285
|
|
442000 1135.509 -3378.2788 629.00715 -4007.286 744.84214 14708.265 -19466.909 289.86108 -417.85758 10884.769 1.0034285
|
|
443000 1138.0897 -3347.3512 681.06795 -4028.4191 780.45036 14655.702 -19470.636 313.8519 466.29191 10884.769 1.0034285
|
|
444000 1140.6965 -3306.0196 667.77881 -3973.7984 768.43443 14720.54 -19467.031 307.72795 998.37763 10884.769 1.0034285
|
|
445000 1143.4137 -3359.4115 652.18607 -4011.5975 749.17517 14705.804 -19469.995 300.54246 -462.44282 10884.769 1.0034285
|
|
446000 1146.0882 -3400.6866 638.48296 -4039.1696 770.98213 14653.713 -19468.296 294.22775 14.127859 10884.769 1.0034285
|
|
447000 1148.7462 -3339.717 658.4156 -3998.1326 781.17553 14684.942 -19469.835 303.41317 546.85191 10884.769 1.0034285
|
|
448000 1151.4136 -3367.2848 672.00241 -4039.2872 751.24467 14673.694 -19469.197 309.67429 -174.54916 10884.769 1.0034285
|
|
449000 1154.0711 -3328.3729 659.83767 -3988.2105 732.17291 14741.557 -19466.596 304.06849 -494.0091 10884.769 1.0034285
|
|
450000 1156.6259 -3337.5255 661.94184 -3999.4673 784.51774 14679.254 -19468.465 305.03814 328.61382 10884.769 1.0034285
|
|
451000 1159.2697 -3330.7334 657.66586 -3988.3993 726.25777 14749.782 -19468.054 303.06767 -212.21189 10884.769 1.0034285
|
|
452000 1161.8783 -3384.5408 641.33226 -4025.873 809.35379 14628.311 -19467.923 295.54077 1242.1271 10884.769 1.0034285
|
|
453000 1163.603 -3323.9463 669.74389 -3993.6902 762.37286 14704.877 -19467.149 308.63351 -41.605907 10884.769 1.0034285
|
|
454000 1165.4117 -3388.3708 637.69506 -4026.0659 772.06516 14666.891 -19469.388 293.86467 58.308778 10884.769 1.0034285
|
|
455000 1167.9492 -3313.4345 668.98978 -3982.4243 741.69499 14739.311 -19469.65 308.286 10.924678 10884.769 1.0034285
|
|
456000 1170.4841 -3319.629 666.20391 -3985.8329 722.74186 14754.216 -19467.292 307.0022 -173.81431 10884.769 1.0034285
|
|
457000 1173.1046 -3347.2878 664.42517 -4011.713 796.36488 14654.165 -19466.099 306.18252 438.61125 10884.769 1.0034285
|
|
458000 1175.3881 -3325.9018 670.16178 -3996.0636 728.82016 14738.861 -19468.61 308.82609 -685.48207 10884.769 1.0034285
|
|
459000 1177.0786 -3381.1491 637.51258 -4018.6617 699.89732 14746.318 -19468.809 293.78058 -1074.0738 10884.769 1.0034285
|
|
460000 1178.8567 -3289.6056 677.13175 -3966.7373 724.44644 14771.754 -19467.269 312.03801 -213.65158 10884.769 1.0034285
|
|
461000 1180.5847 -3301.641 654.04799 -3955.689 816.06614 14694.221 -19468.178 301.40048 1463.8927 10884.769 1.0034285
|
|
462000 1183.2712 -3415.5731 612.23371 -4027.8068 714.47196 14720.075 -19465.776 282.13149 -1203.4166 10884.769 1.0034285
|
|
463000 1185.9343 -3353.9724 654.21985 -4008.1923 753.41299 14702.337 -19466.777 301.47968 -38.01484 10884.769 1.0034285
|
|
464000 1188.5947 -3367.9482 647.70878 -4015.6569 726.02045 14722.772 -19467.551 298.47922 -746.46033 10884.769 1.0034285
|
|
465000 1191.3234 -3375.9438 647.43884 -4023.3827 737.8556 14699.946 -19466.301 298.35483 -762.47592 10884.769 1.0034285
|
|
466000 1194.148 -3382.0565 633.88101 -4015.9375 728.14268 14719.033 -19467.501 292.10707 -815.52081 10884.769 1.0034285
|
|
467000 1196.9729 -3352.4659 660.95022 -4013.4161 720.84255 14731.47 -19468.821 304.58118 -675.61959 10884.769 1.0034285
|
|
468000 1199.7465 -3358.6234 652.51372 -4011.1371 726.76551 14723.721 -19468.476 300.69345 -596.5145 10884.769 1.0034285
|
|
469000 1202.4646 -3398.6766 639.12087 -4037.7975 761.92233 14665.696 -19467.917 294.52171 -114.65072 10884.769 1.0034285
|
|
470000 1205.1556 -3375.5333 653.08366 -4028.617 747.49005 14687.379 -19467.981 300.95609 -560.00991 10884.769 1.0034285
|
|
471000 1207.8286 -3373.3315 648.09883 -4021.4303 738.20986 14702.862 -19467.953 298.65897 -172.19402 10884.769 1.0034285
|
|
472000 1210.4971 -3332.1041 673.84369 -4005.9478 724.82747 14734.53 -19468.862 310.52279 -328.77865 10884.769 1.0034285
|
|
473000 1213.1828 -3330.0829 681.87274 -4011.9556 768.46848 14683.806 -19468.092 314.22276 123.72622 10884.769 1.0034285
|
|
474000 1215.8929 -3346.435 642.00938 -3988.4444 758.61878 14714.661 -19469.159 295.85281 -125.13242 10884.769 1.0034285
|
|
475000 1218.5329 -3443.8357 614.83964 -4058.6754 781.61539 14624.416 -19468.477 283.33236 -111.5801 10884.769 1.0034285
|
|
476000 1221.178 -3400.7974 638.63917 -4039.4366 784.79512 14641.855 -19469.076 294.29974 517.41905 10884.769 1.0034285
|
|
477000 1223.8523 -3320.0342 653.14369 -3973.1779 716.07877 14773.753 -19468.532 300.98376 -458.16557 10884.769 1.0034285
|
|
478000 1226.5547 -3399.4442 640.11785 -4039.5621 771.08147 14651.622 -19466.562 294.98115 -197.74698 10884.769 1.0034285
|
|
479000 1229.1658 -3326.6496 695.49682 -4022.1464 808.20733 14631.903 -19468.159 320.50106 634.31531 10884.769 1.0034285
|
|
480000 1231.8425 -3334.6791 658.32148 -3993.0006 773.22972 14697.373 -19468.715 303.3698 446.26474 10884.769 1.0034285
|
|
481000 1234.5644 -3359.0137 662.25789 -4021.2716 794.57799 14646.408 -19467.738 305.18379 886.12083 10884.769 1.0034285
|
|
482000 1237.2816 -3364.2843 619.48039 -3983.7646 731.30777 14748.159 -19468.063 285.47092 -620.63473 10884.769 1.0034285
|
|
483000 1239.8325 -3322.9451 661.28309 -3984.2282 742.40976 14734.131 -19466.312 304.73458 -222.24701 10884.769 1.0034285
|
|
484000 1242.6089 -3375.2908 645.07137 -4020.3622 744.66198 14697.014 -19468.175 297.26384 -136.11832 10884.769 1.0034285
|
|
485000 1245.3754 -3378.1938 652.70779 -4030.9016 771.21368 14662.803 -19468.64 300.78288 179.33884 10884.769 1.0034285
|
|
486000 1248.1668 -3353.6944 663.96968 -4017.6641 747.96436 14695.385 -19467.156 305.97262 -204.89716 10884.769 1.0034285
|
|
487000 1250.9451 -3378.5985 618.19475 -3996.7933 802.27888 14660.268 -19465.25 284.87847 758.55561 10884.769 1.0034285
|
|
488000 1253.8242 -3383.4314 628.64496 -4012.0763 695.60474 14755.36 -19468.271 289.69417 -1440.2954 10884.769 1.0034285
|
|
489000 1256.7123 -3353.4337 639.18453 -3992.6183 776.60327 14693.087 -19469.167 294.55105 679.63676 10884.769 1.0034285
|
|
490000 1259.5889 -3402.9615 644.52942 -4047.4909 791.04054 14624.437 -19466.425 297.0141 261.43904 10884.769 1.0034285
|
|
491000 1262.4351 -3365.8526 649.37639 -4015.229 759.05805 14688.834 -19468.725 299.2477 -246.75688 10884.769 1.0034285
|
|
492000 1265.3213 -3329.7038 665.28344 -3994.9872 756.07131 14712.004 -19468.819 306.57803 -27.238249 10884.769 1.0034285
|
|
493000 1268.1117 -3376.8648 643.42854 -4020.2933 794.79336 14647.846 -19467.803 296.50679 636.6427 10884.769 1.0034285
|
|
494000 1270.9762 -3365.5727 627.78783 -3993.3605 785.11016 14682.83 -19467.596 289.29919 657.20701 10884.769 1.0034285
|
|
495000 1273.8675 -3360.4436 651.89842 -4012.342 699.51635 14748.52 -19466.495 300.40991 -1445.6517 10884.769 1.0034285
|
|
496000 1276.7102 -3364.6024 643.94023 -4008.5427 754.26362 14697.764 -19467.441 296.74259 -122.47872 10884.769 1.0034285
|
|
497000 1279.5134 -3295.1345 653.2039 -3948.3384 799.24543 14711.358 -19465.575 301.0115 1418.332 10884.769 1.0034285
|
|
498000 1282.3841 -3367.7301 630.59081 -3998.3209 761.83084 14703.35 -19468.711 290.59086 99.969115 10884.769 1.0034285
|
|
499000 1285.1837 -3309.0757 652.60901 -3961.6847 760.3183 14738.726 -19467.155 300.73736 352.38315 10884.769 1.0034285
|
|
500000 1288.0731 -3360.42 669.85238 -4030.2724 780.88169 14655.258 -19469.761 308.68351 410.74767 10884.769 1.0034285
|
|
Loop time of 1288.07 on 12 procs for 500000 steps with 1089 atoms
|
|
|
|
Performance: 33.538 ns/day, 0.716 hours/ns, 388.177 timesteps/s
|
|
92.8% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 586.82 | 650.28 | 723.75 | 172.7 | 50.49
|
|
Bond | 0.21603 | 0.47536 | 1.0816 | 38.6 | 0.04
|
|
Kspace | 261.99 | 333.22 | 394.35 | 230.9 | 25.87
|
|
Neigh | 52.434 | 52.566 | 52.723 | 1.3 | 4.08
|
|
Comm | 134.36 | 137.58 | 140.67 | 18.6 | 10.68
|
|
Output | 0.088694 | 0.094951 | 0.095607 | 0.6 | 0.01
|
|
Modify | 91.711 | 92.795 | 93.695 | 7.3 | 7.20
|
|
Other | | 21.06 | | | 1.63
|
|
|
|
Nlocal: 90.7500 ave 99 max 84 min
|
|
Histogram: 2 1 2 0 0 3 2 0 1 1
|
|
Nghost: 3801.33 ave 3848 max 3759 min
|
|
Histogram: 1 1 2 2 1 0 1 3 0 1
|
|
Neighs: 32343.8 ave 35671 max 30135 min
|
|
Histogram: 3 1 2 1 0 1 2 0 1 1
|
|
|
|
Total # of neighbors = 388125
|
|
Ave neighs/atom = 356.40496
|
|
Ave special neighs/atom = 2.0495868
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Neighbor list builds = 20690
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Dangerous builds = 0
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# write_restart restart.*.lmp
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write_data data.*.lmp
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System init for write_data ...
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
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G vector (1/distance) = 0.26771633
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grid = 12 12 12
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stencil order = 5
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estimated absolute RMS force accuracy = 0.025848288
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estimated relative force accuracy = 7.7841351e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 1859 144
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 4 4 4
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(3) neighbor class addition, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Total wall time: 0:30:56
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