1191 lines
124 KiB
Plaintext
1191 lines
124 KiB
Plaintext
LAMMPS (24 Dec 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 = 0.015 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-5
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pair_coeff 1 1 none # C-CF C-CF
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pair_coeff 1 2 none # C-CF H-D
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pair_coeff 1 3 none # 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 none # H-D H-D
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pair_coeff 2 3 none # 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 none # 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 temp equal 300.0
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variable press equal 1.0
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neighbor 2.0 bin
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timestep 2.0
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velocity all create ${temp} 12345
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velocity all create 300 12345
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fix SHAKE all shake 0.0001 20 10000 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 ${temp} ${temp} 100 iso ${press} ${press} 500
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fix NPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
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fix NPT all npt temp 300 300 100 iso ${press} ${press} 500
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fix NPT all npt temp 300 300 100 iso 1 ${press} 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) = 0.30693001
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grid = 24 24 24
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0020317379
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estimated relative force accuracy = 6.1185184e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 5415 1152
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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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SHAKE stats (type/ave/delta/count) on step 0
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3 1.00000 1.80042e-05 1080
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4 109.470 0.00132295 360
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Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 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 0 793.97042 972.9364 -178.96598 -201.63171 22008.569 -21986.091 448.35165 1600.3409 19438.038 0.56189244
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1000 3.0524152 -3300.1906 639.33427 -3939.5249 711.14216 17658.2 -22309.665 294.62005 -1111.8216 11977.3 0.91189889
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2000 5.9596115 -3376.7512 662.67942 -4039.4306 787.29505 17487.846 -22315.714 305.37804 361.04539 10987.353 0.99405991
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3000 9.5989069 -3367.0895 674.07915 -4041.1687 762.29004 17506.546 -22311.008 310.6313 4.5474012 10941.957 0.998184
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4000 13.678301 -3327.558 663.55668 -3991.1146 714.80658 17605.705 -22312.352 305.7823 -631.05435 10894.956 1.0024903
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5000 16.761393 -3345.8606 667.87826 -4013.7388 681.8075 17620.962 -22317.478 307.77378 -1676.6373 10973.43 0.99532116
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6000 19.366334 -3318.2926 658.91807 -3977.2107 730.58607 17599.121 -22308.954 303.64472 -420.21678 10924.207 0.99980588
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7000 23.198642 -3376.8716 663.27385 -4040.1454 799.25932 17473.804 -22315.508 305.65197 732.39641 10840.255 1.0075489
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8000 26.798412 -3402.5782 641.21433 -4043.7925 771.5068 17496.547 -22313.738 295.48643 -196.25136 11007.469 0.99224329
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9000 30.006182 -3367.5417 642.56086 -4010.1026 760.0535 17542.744 -22313.876 296.10694 221.69003 10750.028 1.0160054
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SHAKE stats (type/ave/delta/count) on step 10000
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3 0.999860 5.22560e-06 1080
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4 109.470 0.000349863 360
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10000 33.332087 -3300.4958 657.86363 -3958.3594 740.48383 17610.265 -22310.541 303.15881 755.2296 10618.478 1.0285925
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11000 37.761676 -3275.4841 677.96856 -3953.4527 726.50278 17626.165 -22308.382 312.42363 -164.89361 10927.678 0.99948831
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12000 42.119563 -3340.7153 659.41546 -4000.1308 696.22775 17615.655 -22314.175 303.87393 -1207.4608 10921.8 1.0000262
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13000 46.478634 -3427.6059 620.22914 -4047.8351 709.64878 17552.994 -22312.981 285.81596 -1035.0421 10629.745 1.0275022
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14000 50.801176 -3337.1829 665.59868 -4002.7816 712.89436 17596.132 -22314.129 306.7233 -845.44525 10967.773 0.99583452
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15000 55.090407 -3369.9917 654.10052 -4024.0922 742.11955 17546.566 -22314.264 301.42468 -523.56047 10979.235 0.99479489
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16000 58.89767 -3322.5222 644.56492 -3967.0871 713.31317 17633.773 -22315.906 297.03046 -686.85569 11065.657 0.98702562
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17000 62.428647 -3355.9317 676.74651 -4032.6782 807.81514 17471.687 -22315.092 311.86048 1058.4779 10831.473 1.0083658
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18000 66.290523 -3409.2137 642.64581 -4051.8595 808.22839 17451.239 -22314.301 296.14609 384.70944 10978.523 0.99485943
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19000 70.458013 -3355.0401 676.97131 -4032.0114 813.03521 17468.223 -22315.39 311.96407 1311.7319 10707.331 1.0200569
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SHAKE stats (type/ave/delta/count) on step 20000
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3 1.00006 1.02101e-05 1080
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4 109.470 0.00122325 360
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20000 74.731048 -3370.6418 654.48242 -4025.1242 723.58493 17564.774 -22316.027 301.60067 -976.66463 11031.594 0.99007335
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21000 78.625733 -3337.2315 670.94119 -4008.1727 737.13639 17562.853 -22309.985 309.18525 -405.66776 11056.013 0.98788659
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22000 82.985701 -3352.952 635.88521 -3988.8372 817.782 17505.138 -22313.315 293.03065 1380.4337 10821.318 1.0093121
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23000 87.283302 -3352.6259 646.23879 -3998.8647 735.64683 17574.463 -22312.227 297.80181 -213.3715 10822.232 1.0092268
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24000 91.59322 -3347.1672 663.12266 -4010.2899 734.92247 17565.022 -22313.287 305.58229 -510.00988 10899.517 1.0020707
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25000 95.938318 -3334.295 670.2648 -4004.5598 743.10932 17563.691 -22314.69 308.87356 -92.53516 10863.095 1.0054305
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26000 100.24945 -3332.3033 623.22939 -3955.5327 733.29633 17617.866 -22309.656 287.19855 -218.30865 10821.139 1.0093288
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27000 103.25291 -3397.5853 640.9491 -4038.5344 840.81977 17429.092 -22309.651 295.3642 1392.9162 10840.781 1.0075
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28000 107.08249 -3350.2382 645.32304 -3995.5612 782.31247 17533.07 -22314.323 297.37981 513.53439 10833.697 1.0081588
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29000 111.5622 -3358.342 673.30611 -4031.6482 790.19093 17489.274 -22312.888 310.27506 1169.8887 10536.689 1.0365767
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SHAKE stats (type/ave/delta/count) on step 30000
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3 1.00013 7.55567e-06 1080
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4 109.470 0.000842700 360
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30000 115.97252 -3329.5232 672.47141 -4001.9946 743.30663 17566.093 -22313.105 309.89041 108.25011 10725.435 1.0183351
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31000 120.15417 -3390.2649 631.44812 -4021.713 784.71951 17502.877 -22311.682 290.98593 246.26171 10968.58 0.99576127
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32000 124.40512 -3394.2733 641.87685 -4036.1501 788.69399 17486.777 -22312.876 295.79173 427.51303 10754.362 1.015596
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33000 128.62807 -3341.4213 650.61696 -3992.0382 763.19866 17557.678 -22315.426 299.81938 539.66958 10683.883 1.0222957
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34000 132.84729 -3394.6827 638.92324 -4033.6059 833.43149 17442.125 -22311.505 294.43064 1703.8485 10609.894 1.0294247
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35000 137.13932 -3353.2286 643.871 -3997.0996 728.37018 17583.253 -22310.988 296.71068 -691.02081 10908.542 1.0012417
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36000 141.47578 -3389.1334 648.67956 -4037.813 765.94954 17506.347 -22313.808 298.92658 -92.399079 10758.126 1.0152406
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37000 145.70863 -3331.1731 662.06342 -3993.2365 770.92855 17540.387 -22307.447 305.09417 293.0151 10972.054 0.99544593
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38000 149.91894 -3307.7933 662.12554 -3969.9188 723.76332 17615.399 -22314.581 305.1228 -31.307872 10795.711 1.0117062
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39000 154.22873 -3355.8465 647.19068 -4003.0372 724.59312 17580.227 -22312.351 298.24047 -595.8006 10899.92 1.0020336
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SHAKE stats (type/ave/delta/count) on step 40000
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3 1.00008 8.84209e-06 1080
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4 109.470 0.000671425 360
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40000 158.20398 -3408.0703 631.19833 -4039.2686 717.38559 17552.189 -22311.958 290.87082 -1014.3858 10816.668 1.0097459
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41000 162.48151 -3380.4405 634.22382 -4014.6643 747.26212 17549.838 -22313.845 292.26504 -220.74439 10885.403 1.00337
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42000 166.70412 -3333.3329 664.09948 -3997.4324 764.85803 17543.625 -22310.303 306.03244 -50.741753 10949.97 0.9974536
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43000 170.67086 -3404.9758 657.07514 -4062.051 760.35328 17489.681 -22316.333 302.79546 -183.09643 10890.29 1.0029197
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44000 174.86851 -3379.7189 634.34344 -4014.0623 715.67512 17582.007 -22314.708 292.32016 -1331.3505 11072.278 0.98643538
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45000 179.12098 -3384.4398 638.09516 -4022.535 766.72846 17523.366 -22315.313 294.04904 142.66983 10820.725 1.0093674
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46000 183.36589 -3373.1925 628.94125 -4002.1338 793.21523 17514.385 -22313.379 289.83071 881.83342 10729.237 1.0179742
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47000 187.65336 -3415.8594 635.16246 -4051.0218 733.09035 17526.131 -22314.396 292.69759 -839.11766 10882.566 1.0036316
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48000 191.88956 -3416.1115 611.02148 -4027.133 767.59791 17516.905 -22314.579 281.57286 582.79354 10589.076 1.0314485
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49000 196.14047 -3334.4781 658.09454 -3992.5726 750.17513 17566.764 -22312.348 303.26522 -273.45885 10958.227 0.99670201
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SHAKE stats (type/ave/delta/count) on step 50000
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3 0.999989 1.04795e-05 1080
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4 109.470 0.000915881 360
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50000 200.35086 -3405.7118 605.64998 -4011.3618 773.42607 17528.13 -22316.478 279.09755 292.2708 10705.079 1.0202714
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51000 204.6379 -3379.2351 634.30654 -4013.5416 801.84546 17494.397 -22314.668 292.30316 1084.201 10702.748 1.0204937
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52000 208.89012 -3408.8912 646.60828 -4055.4995 821.11248 17434.409 -22314.039 297.97209 1429.1908 10561.348 1.0341565
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53000 213.0369 -3371.8094 685.05263 -4056.8621 763.79993 17488.921 -22313.641 315.68813 335.45405 10617.033 1.0287325
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54000 217.33314 -3385.184 640.66045 -4025.8444 704.35334 17580.14 -22315.037 295.23119 -1130.8201 10761.959 1.014879
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55000 221.60432 -3337.8158 646.66707 -3984.4829 755.50614 17568.423 -22313.028 297.99918 672.32402 10585.372 1.0318094
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56000 225.84831 -3400.08 647.41048 -4047.4905 789.14544 17475.881 -22315.973 298.34176 350.86357 10811.431 1.0102351
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57000 230.0239 -3368.1171 656.88455 -4025.0016 805.86838 17476.233 -22312.57 302.70763 955.88072 10858.999 1.0058098
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58000 234.16652 -3364.6475 639.00442 -4003.652 779.22126 17525.347 -22312.536 294.46805 577.55666 10811.315 1.0102459
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59000 238.4466 -3429.272 607.81516 -4037.0872 765.32654 17506.917 -22312.715 280.09532 411.99987 10472.985 1.0428819
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SHAKE stats (type/ave/delta/count) on step 60000
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3 0.999944 3.56212e-06 1080
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4 109.470 0.000386798 360
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60000 242.71928 -3360.9785 666.26026 -4027.2387 754.24201 17531.36 -22315.144 307.02818 542.28111 10603.56 1.0300396
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61000 247.00168 -3358.1045 653.65928 -4011.7637 756.59369 17538.263 -22311.694 301.22135 373.93992 10644.443 1.0260835
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|
62000 251.17091 -3359.909 649.1433 -4009.0523 787.53552 17512.023 -22312.266 299.14028 1049.3962 10725.251 1.0183526
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|
63000 255.40097 -3357.392 685.89338 -4043.2854 796.93532 17467.119 -22310.815 316.07557 675.58249 10849.21 1.0067172
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|
64000 259.75238 -3358.0087 657.77424 -4015.7829 776.96689 17517.589 -22314.348 303.11762 387.97125 10857.08 1.0059875
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|
65000 263.8992 -3326.1703 668.29926 -3994.4696 738.59177 17578.043 -22313.995 307.96779 -213.70318 10815.854 1.0098219
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|
66000 268.08178 -3400.8505 662.72066 -4063.5712 690.53634 17555.434 -22316.149 305.39704 -1920.4007 10943.02 0.99808708
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|
67000 272.13763 -3403.3711 702.8911 -4106.2622 782.92854 17420.512 -22315.187 323.90851 154.05778 10673.694 1.0232715
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|
68000 276.29155 -3398.2647 617.28123 -4015.5459 754.60523 17537.212 -22312.634 284.4575 -188.11182 10927.775 0.99947946
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|
69000 280.59574 -3337.7745 639.32405 -3977.0985 759.29482 17574.764 -22315.205 294.61534 296.95985 10970.687 0.99557
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SHAKE stats (type/ave/delta/count) on step 70000
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|
3 0.999916 4.33243e-06 1080
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|
4 109.470 0.000368064 360
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|
70000 284.84858 -3328.5722 663.16441 -3991.7366 838.7168 17478.234 -22312.371 305.60153 1858.4053 10730.689 1.0178365
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|
71000 288.96982 -3336.8075 632.59462 -3969.4022 721.34557 17618.26 -22313.71 291.51426 -485.12472 10915.202 1.0006307
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|
72000 292.86122 -3372.9836 633.94061 -4006.9242 789.81872 17513.962 -22315.329 292.13453 798.73089 10780.247 1.0131574
|
|
73000 296.0396 -3339.3818 654.51208 -3993.8939 752.75711 17558.613 -22310.988 301.61434 -100.71711 10936.077 0.99872075
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|
74000 300.18364 -3379.1308 640.734 -4019.8648 735.38166 17553.706 -22313.875 295.26508 -389.56107 10809.212 1.0104425
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|
75000 304.50676 -3381.0184 684.74961 -4065.768 830.524 17411.577 -22313.826 315.5485 1554.9939 10656.731 1.0249003
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|
76000 308.77905 -3326.5634 670.98264 -3997.5461 694.27561 17617.307 -22314.657 309.20436 -946.42748 10871.092 1.0046909
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|
77000 313.03863 -3384.0803 655.38741 -4039.4677 706.1512 17566.284 -22316.466 302.01771 -1338.0491 11006.129 0.99236405
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78000 317.25955 -3383.662 629.88433 -4013.5464 768.72095 17523.544 -22313.939 290.2653 307.79497 10890.947 1.0028592
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|
79000 321.47464 -3315.5754 652.37691 -3967.9523 737.01221 17599.861 -22313.462 300.6304 -577.60038 11049.18 0.98849752
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SHAKE stats (type/ave/delta/count) on step 80000
|
|
3 1.00003 8.86345e-06 1080
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|
4 109.470 0.000872148 360
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|
80000 325.75233 -3346.6562 641.33001 -3987.9862 758.65939 17561.993 -22314.188 295.53973 228.86301 10833.877 1.008142
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|
81000 329.95741 -3352.7753 663.88721 -4016.6625 791.65766 17503.003 -22317.392 305.93462 369.53927 10909.866 1.0011201
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|
82000 334.21301 -3375.0599 651.60291 -4026.6628 765.87638 17511.155 -22310.336 300.27373 254.52107 10840.431 1.0075325
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|
83000 337.96697 -3352.3263 655.52411 -4007.8504 760.55586 17540.869 -22315.553 302.08071 870.50484 10579.945 1.0323387
|
|
84000 342.10684 -3340.1973 671.65652 -4011.8538 698.30558 17596.471 -22314.185 309.5149 -908.66182 10714.444 1.0193797
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|
85000 346.39373 -3336.8023 639.00281 -3975.8051 733.77077 17596.591 -22314.314 294.46731 -330.76692 10916.41 1.0005201
|
|
86000 350.70137 -3419.7187 652.70466 -4072.4233 746.97823 17489.025 -22316.042 300.78144 -86.981201 10572.153 1.0330995
|
|
87000 355.05063 -3322.5133 664.41521 -3986.9285 749.03153 17570.293 -22314.196 306.17793 -27.619453 10981.829 0.99455989
|
|
88000 359.31676 -3345.2094 648.61432 -3993.8237 714.94782 17595.154 -22313.023 298.89651 -1348.3391 11015.613 0.99150963
|
|
89000 363.71933 -3377.7344 649.88753 -4027.6219 747.8202 17535.391 -22317.657 299.48324 209.96834 10821.465 1.0092983
|
|
SHAKE stats (type/ave/delta/count) on step 90000
|
|
3 0.999955 1.16511e-05 1080
|
|
4 109.470 0.000982451 360
|
|
90000 368.0071 -3363.739 685.48371 -4049.2227 731.54305 17528.508 -22313.641 315.88678 -1241.212 11227.137 0.97282919
|
|
91000 371.842 -3321.1475 657.76125 -3978.9087 715.68964 17616.034 -22317.973 303.11163 -454.01622 10869.357 1.0048513
|
|
92000 375.9298 -3323.8803 646.55648 -3970.4368 764.39738 17574.695 -22314.881 297.94822 899.02976 10644.844 1.0260448
|
|
93000 379.99379 -3401.0218 633.06957 -4034.0914 729.87916 17548.092 -22315.948 291.73313 -353.41692 10676.061 1.0230447
|
|
94000 384.27653 -3374.2231 624.8233 -3999.0464 753.96264 17557.057 -22313.546 287.93306 -461.12729 11042.685 0.98907892
|
|
95000 388.60609 -3298.6684 667.59331 -3966.2617 738.81741 17606.028 -22315.582 307.64248 114.43443 11008.107 0.99218574
|
|
96000 392.99546 -3378.3706 629.59222 -4007.9629 787.41575 17512.317 -22312.414 290.13069 747.53444 10733.563 1.0175639
|
|
97000 396.65142 -3380.722 653.28601 -4034.008 822.07512 17454.463 -22316.475 301.04934 1198.774 10796.804 1.0116037
|
|
98000 400.75568 -3355.6986 642.73642 -3998.435 780.62516 17534.056 -22317.454 296.18784 738.61094 10863.69 1.0053754
|
|
99000 405.00264 -3320.635 669.73874 -3990.3737 808.22188 17513.709 -22317.139 308.63114 1342.8637 10804.108 1.0109198
|
|
SHAKE stats (type/ave/delta/count) on step 100000
|
|
3 0.999907 5.53748e-06 1080
|
|
4 109.470 0.000492243 360
|
|
100000 409.1613 -3379.1288 637.07131 -4016.2001 809.21588 17483.868 -22315.827 293.57723 1123.6879 10731.487 1.0177608
|
|
101000 413.41952 -3326.3461 645.6819 -3972.028 716.45813 17621.375 -22316.344 297.54519 -770.02399 10894.216 1.0025583
|
|
102000 417.66489 -3356.1916 646.87936 -4003.071 784.47825 17518.631 -22314.921 298.09701 1098.5509 10574.686 1.0328522
|
|
103000 421.7786 -3381.419 647.40035 -4028.8194 766.61764 17513.229 -22313.354 298.33709 128.84441 10747.346 1.016259
|
|
104000 425.99381 -3387.7396 649.99684 -4037.7365 772.20763 17499.733 -22312.532 299.53361 218.37699 10665.363 1.0240708
|
|
105000 430.20474 -3412.4805 625.33306 -4037.8136 779.45315 17494.366 -22317.374 288.16797 -51.302187 10989.368 0.99387761
|
|
106000 434.50313 -3370.9314 633.14882 -4004.0802 705.76397 17602.705 -22316.918 291.76966 -1125.509 10788.972 1.0123381
|
|
107000 438.72955 -3375.706 644.89735 -4020.6033 774.12045 17515.57 -22314.252 297.18365 208.48181 10894.481 1.0025339
|
|
108000 442.4809 -3392.3969 625.01762 -4017.4146 725.2119 17564.769 -22314.484 288.02261 -656.03057 10777.962 1.0133722
|
|
109000 445.7543 -3336.9327 642.73182 -3979.6645 727.34604 17604.163 -22314.927 296.18572 -169.73379 10734.66 1.0174599
|
|
SHAKE stats (type/ave/delta/count) on step 110000
|
|
3 0.999958 1.46068e-05 1080
|
|
4 109.470 0.00156608 360
|
|
110000 449.76456 -3418.9203 630.67977 -4049.6001 725.16294 17529.612 -22311.465 290.63186 -841.70585 10685.715 1.0221203
|
|
111000 454.0913 -3338.4518 681.72996 -4020.1818 751.77956 17536.175 -22314.67 314.15697 298.68303 10733.342 1.0175849
|
|
112000 458.22548 -3321.2259 647.05007 -3968.276 780.81855 17553.28 -22310.439 298.17567 768.50566 10871.395 1.0046628
|
|
113000 462.51406 -3324.0148 665.85949 -3989.8743 711.73891 17605.12 -22316.797 306.84349 -358.01643 10722.717 1.0185932
|
|
114000 466.68553 -3411.8415 647.10972 -4058.9512 723.99812 17526.441 -22315.297 298.20316 -832.10711 10723.232 1.0185443
|
|
115000 471.02203 -3389.5568 690.55297 -4080.1097 805.58046 17425.555 -22315.281 318.22282 761.17043 10648.749 1.0256685
|
|
116000 475.27169 -3330.3085 680.58102 -4010.8895 681.99802 17617.744 -22315.784 313.62751 -1537.4523 10979.175 0.99480032
|
|
117000 479.52084 -3388.8848 675.01295 -4063.8977 802.81085 17436.83 -22312.953 311.06162 656.53075 10728.845 1.0180114
|
|
118000 483.68493 -3380.7744 644.08813 -4024.8625 742.41248 17541.86 -22313.739 296.81074 124.31252 10681.443 1.0225292
|
|
119000 488.01352 -3305.1595 670.78451 -3975.944 742.15081 17588.281 -22314.243 309.11305 -92.347717 10995.422 0.99333037
|
|
SHAKE stats (type/ave/delta/count) on step 120000
|
|
3 1.00000 4.74106e-06 1080
|
|
4 109.470 0.000497983 360
|
|
120000 492.17518 -3377.274 635.63503 -4012.909 745.55355 17549.943 -22315.962 292.91536 149.87249 10763.401 1.0147431
|
|
121000 496.42477 -3401.5208 622.49295 -4024.0138 727.0491 17554.872 -22314.298 286.85918 -891.63088 10808.157 1.0105411
|
|
122000 500.57298 -3372.4346 630.32765 -4002.7622 749.7983 17553.66 -22313.201 290.4696 181.07348 10618.033 1.0286356
|
|
123000 503.74827 -3340.5839 627.7153 -3968.2992 771.62853 17567.616 -22313.608 289.26576 622.10207 10868.665 1.0049153
|
|
124000 507.56519 -3342.7999 658.51076 -4001.3106 750.53325 17552.867 -22313.913 303.45702 79.26187 10700.54 1.0207043
|
|
125000 511.80209 -3373.7279 637.05181 -4010.7797 747.33446 17550.331 -22314.248 293.56824 -310.46759 11002.744 0.99266937
|
|
126000 515.96011 -3369.0202 663.09514 -4032.1154 749.49654 17529.437 -22317.421 305.56961 -167.7698 10729.731 1.0179274
|
|
127000 520.37414 -3338.8148 629.15621 -3967.971 757.92059 17574.534 -22310.425 289.92977 398.94657 10799.735 1.0113291
|
|
128000 524.72468 -3391.1894 647.92004 -4039.1094 776.29355 17493.662 -22317.201 298.57657 257.64635 10759.364 1.0151238
|
|
129000 529.08384 -3427.856 629.84651 -4057.7025 812.19617 17440.237 -22316.371 290.24787 547.30215 10956.976 0.99681584
|
|
SHAKE stats (type/ave/delta/count) on step 130000
|
|
3 0.999991 5.26714e-06 1080
|
|
4 109.470 0.000420678 360
|
|
130000 533.45405 -3404.5935 639.62949 -4044.223 806.81825 17457.361 -22315.36 294.7561 710.92096 10846.002 1.007015
|
|
131000 537.88579 -3309.051 654.61335 -3963.6644 753.85956 17590.32 -22315.303 301.66101 737.95758 10648.344 1.0257076
|
|
132000 542.17777 -3304.5124 686.06059 -3990.573 716.05037 17599.685 -22312.743 316.15263 -479.34389 11016.27 0.99145057
|
|
133000 546.48513 -3350.4459 647.00954 -3997.4554 759.95988 17550.822 -22314.965 298.157 90.953212 10847.988 1.0068307
|
|
134000 550.75368 -3310.4268 654.84748 -3965.2743 678.00057 17663.388 -22312.621 301.7689 -1371.0638 11136.216 0.98077178
|
|
135000 555.02274 -3324.4348 633.35139 -3957.7862 704.56813 17644.762 -22314.734 291.863 -729.39171 10919.669 1.0002214
|
|
136000 559.33736 -3385.8694 636.62525 -4022.4946 731.46602 17555.04 -22315.172 293.37167 -412.08521 10851.285 1.0065247
|
|
137000 563.44175 -3306.6364 652.70971 -3959.3461 783.91194 17565.839 -22314.436 300.78376 799.07297 10813.32 1.0100586
|
|
138000 567.5057 -3352.8506 644.09762 -3996.9482 764.69817 17545.799 -22315.219 296.81512 -51.958642 11058.722 0.98764455
|
|
139000 571.46725 -3374.4739 673.9423 -4048.4162 802.03336 17455.899 -22313.903 310.56824 730.0661 10920.81 1.0001169
|
|
SHAKE stats (type/ave/delta/count) on step 140000
|
|
3 0.999970 6.84818e-06 1080
|
|
4 109.470 0.000601798 360
|
|
140000 575.30027 -3331.9174 667.09072 -3999.0081 718.54881 17595.887 -22317.132 307.41087 -691.15946 10812.397 1.0101448
|
|
141000 578.92285 -3333.4055 636.43736 -3969.8428 743.28406 17594.341 -22317.085 293.28509 5.614416 10972.499 0.9954056
|
|
142000 583.16212 -3416.7409 641.93205 -4058.673 741.60133 17507.66 -22317.612 295.81717 -652.40848 10684.518 1.0222349
|
|
143000 587.48467 -3370.8275 640.95318 -4011.7807 786.00096 17502.94 -22312.728 295.36609 709.43779 10811.657 1.0102139
|
|
144000 591.77897 -3398.7505 621.60939 -4020.3599 796.80831 17483.538 -22313.058 286.45202 685.37056 10706.568 1.0201296
|
|
145000 596.00437 -3413.3399 642.87996 -4056.2198 791.97674 17459.768 -22314.709 296.25399 230.33609 11119.471 0.98224878
|
|
146000 599.61806 -3359.094 651.39236 -4010.4864 788.18897 17509.784 -22316.249 300.1767 505.63753 10787.755 1.0124522
|
|
147000 603.60212 -3361.8144 634.34941 -3996.1638 747.47891 17559.921 -22311.413 292.32291 223.89823 10803.722 1.010956
|
|
148000 607.9302 -3280.3082 678.5493 -3958.8575 705.21274 17641.826 -22313.582 312.69125 -660.22848 10882.947 1.0035964
|
|
149000 612.37016 -3435.307 610.78568 -4046.0927 752.69304 17509.35 -22315.76 281.4642 -1026.2697 11235.677 0.97208976
|
|
SHAKE stats (type/ave/delta/count) on step 150000
|
|
3 1.00005 1.12924e-05 1080
|
|
4 109.470 0.00108199 360
|
|
150000 616.62362 -3390.2989 655.90452 -4046.2035 821.0517 17441.591 -22315.07 302.25601 981.69651 10971.048 0.99553728
|
|
151000 620.13804 -3398.7445 647.07568 -4045.8202 775.14582 17489.437 -22315.581 298.18747 -164.89353 10822.759 1.0091777
|
|
152000 623.36984 -3382.067 636.69158 -4018.7586 795.78608 17489.608 -22313.278 293.40224 1072.5766 10929.671 0.99930606
|
|
153000 627.03867 -3335.6538 635.21979 -3970.8736 728.72843 17612.192 -22316.915 292.724 -357.8773 10903.509 1.0017039
|
|
154000 630.25923 -3368.797 685.4878 -4054.2848 760.9996 17494.276 -22316.242 315.88867 -351.69682 10859.246 1.0057868
|
|
155000 634.08394 -3356.0846 662.68125 -4018.7658 795.11895 17492.068 -22313.584 305.37888 640.80087 10862.388 1.0054959
|
|
156000 638.02558 -3395.2825 649.73233 -4045.0148 788.10041 17475.008 -22315.17 299.41172 403.28473 10954.126 0.99707511
|
|
157000 642.12841 -3357.6385 627.76844 -3985.4069 737.01089 17585.153 -22316.664 289.29025 -69.270382 10739.367 1.017014
|
|
158000 645.77844 -3345.6959 673.0837 -4018.7796 799.08545 17487.915 -22315.17 310.17257 857.42829 10799.563 1.0113453
|
|
159000 648.46757 -3420.313 645.08056 -4065.3935 772.46793 17463.525 -22314.571 297.26808 158.41633 10620.073 1.028438
|
|
SHAKE stats (type/ave/delta/count) on step 160000
|
|
3 0.999895 4.45080e-06 1080
|
|
4 109.470 0.000364200 360
|
|
160000 652.25053 -3332.3761 636.03364 -3968.4098 712.72567 17622.773 -22311.053 293.09905 -724.9172 10888.267 1.0031061
|
|
161000 656.32492 -3353.4814 637.1959 -3990.6773 774.257 17536.15 -22308.757 293.63464 647.48974 10818.479 1.009577
|
|
162000 659.75678 -3376.9258 657.69241 -4034.6182 831.51172 17435.91 -22311.663 303.07991 997.01751 10895.326 1.0024562
|
|
163000 663.0625 -3339.5607 646.5815 -3986.1422 779.26971 17539.746 -22312.381 297.95975 336.29077 10924.65 0.99976534
|
|
164000 666.26292 -3395.4429 646.54844 -4041.9913 799.08724 17464.555 -22314.82 297.94451 602.49554 10819.818 1.009452
|
|
165000 669.66464 -3350.0015 636.9097 -3986.9112 769.99729 17549.754 -22312.001 293.50275 446.39901 10925.409 0.99969593
|
|
166000 672.35574 -3289.547 653.3121 -3942.8591 757.0573 17601.149 -22309.639 301.06136 206.46443 11018.769 0.99122564
|
|
167000 675.46862 -3373.8905 658.49429 -4032.3848 787.27983 17485.983 -22313.392 303.44943 178.25566 11037.431 0.98954977
|
|
168000 679.51887 -3329.5745 679.04222 -4008.6167 766.3928 17536.593 -22315.526 312.9184 398.37614 10760.589 1.0150082
|
|
169000 682.66962 -3310.3008 650.48051 -3960.7813 744.25818 17599.931 -22313.033 299.7565 -267.68377 11132.261 0.98112028
|
|
SHAKE stats (type/ave/delta/count) on step 170000
|
|
3 1.00001 3.51796e-06 1080
|
|
4 109.470 0.000358378 360
|
|
170000 685.33278 -3319.1333 671.06336 -3990.1967 725.92994 17592.209 -22314.101 309.24155 97.432748 10758.584 1.0151974
|
|
171000 688.5539 -3334.2914 693.18136 -4027.4728 802.70835 17476.168 -22310.315 319.43404 775.29388 10850.725 1.0065767
|
|
172000 692.58723 -3337.9623 639.43401 -3977.3963 737.32029 17587.725 -22309.115 294.66602 -14.139084 10895.615 1.0024296
|
|
173000 695.67623 -3351.6976 651.32706 -4003.0246 738.88287 17564.623 -22314.485 300.14661 -777.92789 11047.561 0.98864237
|
|
174000 698.54102 -3333.2098 630.74778 -3963.9576 691.97401 17648.55 -22312.449 290.6632 -483.30753 10663.136 1.0242847
|
|
175000 702.0729 -3417.4975 636.70792 -4054.2054 792.6944 17459.423 -22313.863 293.40977 230.88591 10812.507 1.0101346
|
|
176000 705.6927 -3345.3018 666.74221 -4012.044 742.55035 17546.624 -22310.181 307.25027 -772.68416 11106.878 0.98336246
|
|
177000 709.60498 -3358.5634 666.17613 -4024.7395 748.84114 17535.418 -22314.683 306.98941 -177.99133 10941.827 0.99819592
|
|
178000 713.7446 -3413.9574 639.39507 -4053.3525 798.894 17455.216 -22313 294.64807 701.67193 10839.692 1.0076012
|
|
179000 717.0291 -3418.8753 622.60751 -4041.4828 824.18877 17441.47 -22314.188 286.91197 965.06211 10884.398 1.0034626
|
|
SHAKE stats (type/ave/delta/count) on step 180000
|
|
3 1.00005 8.31961e-06 1080
|
|
4 109.470 0.000688059 360
|
|
180000 720.83242 -3420.4569 623.03644 -4043.4933 789.16174 17474.869 -22313.987 287.10963 153.74206 10738.871 1.017061
|
|
181000 724.77967 -3365.0247 656.84842 -4021.8731 746.91947 17537.283 -22312.222 302.69098 -132.04244 10825.334 1.0089376
|
|
182000 728.55006 -3379.0996 658.5626 -4037.6622 753.17848 17520.689 -22315.651 303.48092 -308.96379 10780.078 1.0131732
|
|
183000 731.97468 -3388.2145 644.50941 -4032.7239 748.50783 17529.879 -22316.17 297.00488 -745.98994 10962.357 0.99632648
|
|
184000 736.11807 -3294.4619 680.16572 -3974.6276 725.98582 17602.879 -22309.925 313.43613 -341.2332 10939.62 0.99839726
|
|
185000 739.852 -3405.1591 611.71376 -4016.8729 801.21576 17489.423 -22315.657 281.89188 622.18862 10838.298 1.0077308
|
|
186000 744.05019 -3353.869 677.34077 -4031.2098 731.34532 17547.354 -22316.331 312.13433 -438.92439 10805.21 1.0108167
|
|
187000 747.66772 -3411.1779 634.8387 -4046.0166 755.70886 17506.464 -22316.054 292.54839 -601.96961 10814.784 1.0099218
|
|
188000 751.93383 -3327.0099 668.32855 -3995.3385 674.90121 17639.189 -22315.095 307.98129 -1741.4967 11126.6 0.98161939
|
|
189000 756.12057 -3303.6984 678.00881 -3981.7072 782.73866 17543.392 -22314.833 312.44218 605.86538 11071.416 0.98651217
|
|
SHAKE stats (type/ave/delta/count) on step 190000
|
|
3 1.00011 8.40288e-06 1080
|
|
4 109.470 0.00110817 360
|
|
190000 760.25745 -3398.5909 656.78171 -4055.3726 707.98778 17544.713 -22313.374 302.66024 -1247.2821 10912.415 1.0008863
|
|
191000 764.18229 -3379.0588 674.06349 -4053.1223 774.49573 17480.215 -22315.865 310.62408 146.06212 10793.537 1.0119099
|
|
192000 767.59673 -3377.3368 668.02518 -4045.3619 762.18157 17502.175 -22316.691 307.84149 -236.87468 10831.405 1.0083721
|
|
193000 771.27328 -3405.2027 636.10259 -4041.3053 770.55208 17496.057 -22312.999 293.13082 173.05576 10629.831 1.0274939
|
|
194000 775.52283 -3350.1746 683.74561 -4033.9202 748.81766 17526.181 -22316.795 315.08583 -10.673985 10702.203 1.0205457
|
|
195000 779.19936 -3330.5834 659.48626 -3990.0696 703.96183 17607.325 -22310.565 303.90656 -854.26013 10953.245 0.99715534
|
|
196000 783.46097 -3381.1174 654.79277 -4035.9102 769.55144 17504.758 -22317.236 301.74369 301.03667 10764.79 1.0146122
|
|
197000 787.58985 -3356.732 644.7301 -4001.4621 761.7726 17544.608 -22316.068 297.10658 338.5254 10686.13 1.0220807
|
|
198000 791.91392 -3406.9313 668.54116 -4075.4725 779.38519 17458.959 -22318.015 308.07926 134.57429 10708.349 1.0199599
|
|
199000 796.11785 -3356.77 644.15677 -4000.9268 733.23271 17572.525 -22312.786 296.84237 -698.20696 10953.719 0.99711224
|
|
SHAKE stats (type/ave/delta/count) on step 200000
|
|
3 1.00005 3.69605e-06 1080
|
|
4 109.470 0.000377611 360
|
|
200000 800.35927 -3423.5366 625.7323 -4049.2689 813.19759 17443.921 -22313.969 288.35195 556.33506 10934.774 0.99883975
|
|
Loop time of 800.359 on 12 procs for 200000 steps with 1089 atoms
|
|
|
|
Performance: 43.181 ns/day, 0.556 hours/ns, 249.888 timesteps/s
|
|
91.3% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 222.45 | 250.79 | 278.82 | 92.4 | 31.33
|
|
Bond | 0.21893 | 0.32215 | 0.47516 | 15.7 | 0.04
|
|
Kspace | 256.28 | 284.76 | 312.59 | 86.6 | 35.58
|
|
Neigh | 40.814 | 40.918 | 41.004 | 0.9 | 5.11
|
|
Comm | 64.501 | 69.824 | 74.523 | 48.3 | 8.72
|
|
Output | 0.012321 | 0.012748 | 0.01687 | 1.1 | 0.00
|
|
Modify | 136.74 | 142.94 | 149.79 | 45.2 | 17.86
|
|
Other | | 10.79 | | | 1.35
|
|
|
|
Nlocal: 90.7500 ave 102 max 80 min
|
|
Histogram: 1 0 1 2 3 1 3 0 0 1
|
|
Nghost: 3767.42 ave 3823 max 3690 min
|
|
Histogram: 2 0 1 0 1 1 3 0 2 2
|
|
Neighs: 32176.0 ave 37519 max 29483 min
|
|
Histogram: 2 2 2 2 1 1 1 0 0 1
|
|
|
|
Total # of neighbors = 386112
|
|
Ave neighs/atom = 354.55647
|
|
Ave special neighs/atom = 2.0495868
|
|
Neighbor list builds = 16471
|
|
Dangerous builds = 2628
|
|
|
|
reset_timestep 0
|
|
|
|
variable dlambda equal 1.0
|
|
variable minusdl equal -1.0
|
|
variable dqC equal 0.48*v_dlambda-0.24*(1.0-v_dlambda)
|
|
variable dqH equal 0.06*(1.0-v_dlambda)
|
|
variable dqF equal -0.12*v_dlambda
|
|
|
|
compute FEP all fep ${temp} 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) = 0.30755632
|
|
grid = 20 20 20
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0025998309
|
|
estimated relative force accuracy = 7.8293134e-06
|
|
using double precision FFTW3
|
|
3d grid and FFT values/proc = 4046 800
|
|
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 ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12
|
|
ghost atom cutoff = 12
|
|
binsize = 6, bins = 4 4 4
|
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
|
(1) pair lj/cut/coul/long, perpetual, skip from (3)
|
|
attributes: half, newton on
|
|
pair build: skip
|
|
stencil: none
|
|
bin: none
|
|
(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
|
|
attributes: half, newton on
|
|
pair build: skip
|
|
stencil: none
|
|
bin: none
|
|
(3) neighbor class addition, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
SHAKE stats (type/ave/delta/count) on step 0
|
|
3 1.00005 3.69605e-06 1080
|
|
4 109.470 0.000377611 360
|
|
Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.78 | 17.78 Mbytes
|
|
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
|
|
0 0 -3423.5377 625.7323 -4049.27 813.19759 17489.337 -22359.387 288.35195 636.94131 10934.774 0.99883975
|
|
1000 3.513911 -3380.4754 643.31924 -4023.7947 771.94176 17558.304 -22359.441 296.45642 116.12487 10795.602 1.0117163
|
|
2000 7.1830449 -3391.0156 633.79814 -4024.8137 790.08928 17531.489 -22354.003 292.06888 379.70895 10747.523 1.0162423
|
|
3000 10.859024 -3360.4043 654.00792 -4014.4122 790.85986 17548.977 -22362.369 301.38201 1157.8404 10733.857 1.0175361
|
|
4000 14.494476 -3400.3099 622.22551 -4022.5355 735.17593 17594.379 -22360.472 286.73594 -776.94982 10908.105 1.0012818
|
|
5000 18.096031 -3290.679 682.52962 -3973.2086 809.7947 17567.425 -22357.776 314.52547 1318.7063 11058.32 0.98768047
|
|
6000 21.937115 -3371.4598 623.80919 -3995.269 768.25638 17594.496 -22361.787 287.46574 103.36628 10971.656 0.99548207
|
|
7000 25.636374 -3359.9788 633.6922 -3993.671 772.04452 17583.724 -22356.302 292.02006 355.97842 10781.895 1.0130025
|
|
8000 29.01047 -3350.9355 631.25037 -3982.1859 683.21758 17687.404 -22358.949 290.8948 -1618.1877 11204.809 0.97476779
|
|
9000 32.605721 -3331.2884 672.76521 -4004.0536 765.80635 17580.613 -22359.623 310.02581 -46.284718 10895.431 1.0024465
|
|
SHAKE stats (type/ave/delta/count) on step 10000
|
|
3 1.00004 6.39550e-06 1080
|
|
4 109.470 0.000460642 360
|
|
10000 36.227188 -3344.3585 639.56673 -3983.9252 752.35437 17615.501 -22355.951 294.72718 363.40365 10805.244 1.0108136
|
|
11000 39.833277 -3324.378 632.82665 -3957.2046 723.81479 17670.002 -22355.526 291.62119 -56.669391 10734.154 1.0175079
|
|
12000 43.563104 -3280.6502 653.92815 -3934.5784 685.5019 17732.891 -22358.636 301.34525 -1081.0791 11006.766 0.99230661
|
|
13000 47.327767 -3397.6344 652.42056 -4050.055 751.26838 17558.782 -22362.376 300.65052 -779.10042 11027.814 0.99041269
|
|
14000 51.01789 -3376.9473 674.64057 -4051.5879 759.59137 17543.484 -22358.415 310.89001 -346.61244 10863.764 1.0053685
|
|
15000 54.163031 -3369.2134 665.75741 -4034.9708 715.43943 17603.897 -22361.833 306.79645 -822.85459 10755.972 1.015444
|
|
16000 57.785802 -3336.9153 644.77198 -3981.6873 739.73825 17631.459 -22358.195 297.12588 -362.30083 10822.849 1.0091693
|
|
17000 61.463274 -3378.8408 655.67431 -4034.5151 752.38237 17567.302 -22357.991 302.14992 271.20881 10718.988 1.0189475
|
|
18000 65.234741 -3354.704 641.72419 -3996.4282 740.87965 17616.163 -22357.763 295.72138 -137.98312 10627.262 1.0277424
|
|
19000 69.000553 -3363.2439 633.7172 -3996.9611 746.50828 17609.103 -22359.988 292.03158 223.5212 10663.068 1.0242912
|
|
SHAKE stats (type/ave/delta/count) on step 20000
|
|
3 1.00004 4.70591e-06 1080
|
|
4 109.470 0.000441922 360
|
|
20000 72.735197 -3332.9381 644.0566 -3976.9947 813.72664 17562.179 -22357.818 296.79621 1308.9212 10789.602 1.012279
|
|
21000 75.211063 -3395.1739 634.44855 -4029.6224 740.48992 17585.539 -22359.474 292.3686 -277.68037 10706.013 1.0201825
|
|
22000 78.82624 -3359.9835 664.04937 -4024.0328 713.77738 17618.933 -22360.917 306.00934 -1005.9887 11101.649 0.9838256
|
|
23000 82.378628 -3396.8416 637.07877 -4033.9203 838.95867 17484.621 -22362.218 293.58066 1593.6096 10684.715 1.022216
|
|
24000 85.483053 -3390.9258 648.59928 -4039.5251 740.54948 17575.771 -22360.293 298.88959 -211.65881 10715.306 1.0192977
|
|
25000 88.926354 -3357.9154 647.17004 -4005.0855 704.73289 17647.198 -22359.829 298.23096 -1169.2497 10960.343 0.99650961
|
|
26000 91.904876 -3312.6334 644.45987 -3957.0932 773.75889 17621.073 -22358.003 296.98205 1166.2944 10838.08 1.0077511
|
|
27000 95.383756 -3388.3535 644.92743 -4033.2809 728.45088 17592.051 -22359.314 297.19751 -589.67538 10845.014 1.0071068
|
|
28000 98.352068 -3358.3554 654.89997 -4013.2554 685.08003 17656.416 -22360.29 301.79309 -2176.3611 11289.884 0.9674224
|
|
29000 101.43154 -3348.0265 658.46903 -4006.4955 746.53256 17599.266 -22355.911 303.43779 -224.97284 10957.914 0.9967305
|
|
SHAKE stats (type/ave/delta/count) on step 30000
|
|
3 0.999971 4.28691e-06 1080
|
|
4 109.470 0.000371223 360
|
|
30000 104.97145 -3401.315 642.28559 -4043.6006 786.6414 17522.835 -22356.677 295.98009 562.78359 10698.462 1.0209025
|
|
31000 107.22622 -3343.1835 661.06529 -4004.2488 734.98324 17614.89 -22358.962 304.63421 -350.60632 10901.502 1.0018882
|
|
32000 110.48585 -3440.4303 600.15158 -4040.5819 796.73107 17518.01 -22359.944 276.56376 511.42724 10716.5 1.0191842
|
|
33000 114.30937 -3308.4292 684.67886 -3993.1081 750.11673 17612.452 -22359.702 315.51589 -99.288365 10828.357 1.0086559
|
|
34000 117.75535 -3371.2719 655.12926 -4026.4012 783.63624 17547.176 -22360.932 301.89875 462.39948 10868.759 1.0049065
|
|
35000 121.16275 -3365.9978 649.19482 -4015.1927 743.62098 17597.168 -22361.048 299.16402 -352.2691 10831.046 1.0084055
|
|
36000 124.93388 -3380.6624 658.22415 -4038.8865 744.71058 17566.311 -22356.411 303.32495 119.583 10576.71 1.0326545
|
|
37000 128.64397 -3440.0712 638.08256 -4078.1538 743.37899 17535.513 -22361.364 294.04324 -403.09089 10651.884 1.0253667
|
|
38000 132.32467 -3379.2592 636.36912 -4015.6283 725.2995 17610.729 -22354.745 293.25364 -528.43868 10781.452 1.0130442
|
|
39000 135.96877 -3402.1641 676.7599 -4078.924 738.58163 17537.824 -22360.932 311.86665 -954.84362 10856.211 1.0060681
|
|
SHAKE stats (type/ave/delta/count) on step 40000
|
|
3 1.00006 7.84947e-06 1080
|
|
4 109.470 0.000837043 360
|
|
40000 139.67124 -3351.8933 707.86414 -4059.7574 780.19019 17517.079 -22360.488 326.20021 214.03398 10841.122 1.0074683
|
|
41000 143.28594 -3402.6805 620.59684 -4023.2773 767.79814 17567.274 -22361.998 285.98541 221.76138 10823.761 1.0090842
|
|
42000 146.98436 -3413.7836 657.13077 -4070.9144 784.76318 17498.377 -22359.692 302.82109 -453.17582 11134.311 0.98093963
|
|
43000 150.6273 -3372.537 637.70404 -4010.2411 765.26891 17581.152 -22362.724 293.8688 586.74747 10685.187 1.0221709
|
|
44000 154.28171 -3331.6745 635.10987 -3966.7844 806.76575 17575.712 -22355.871 292.67335 902.61614 10956.19 0.99688728
|
|
45000 158.01377 -3331.8359 669.60467 -4001.4406 763.58056 17589.333 -22358.147 308.56936 607.89246 10672.207 1.0234141
|
|
46000 161.72476 -3317.8544 713.11383 -4030.9683 812.44454 17509.598 -22356.898 328.61938 1414.7568 10702.83 1.0204859
|
|
47000 165.41204 -3414.1603 623.37246 -4037.5328 813.00565 17498.813 -22355.858 287.26448 974.76606 10717.91 1.0190501
|
|
48000 169.0858 -3407.2416 682.3658 -4089.6074 807.18325 17460.041 -22361.442 314.44998 596.87058 10670.677 1.0235608
|
|
49000 172.77544 -3362.3982 642.86936 -4005.2676 764.34346 17584.787 -22358.174 296.24911 347.10615 10727.624 1.0181273
|
|
SHAKE stats (type/ave/delta/count) on step 50000
|
|
3 1.00014 6.84789e-06 1080
|
|
4 109.470 0.000483123 360
|
|
50000 176.41083 -3367.4298 656.0874 -4023.5172 737.38691 17594.366 -22361.295 302.34028 -374.61728 10884.878 1.0034184
|
|
51000 180.00507 -3344.4923 637.9931 -3982.4854 808.13149 17566.717 -22360.848 294.00201 1896.2055 10505.695 1.0396349
|
|
52000 183.16692 -3326.2978 680.22788 -4006.5257 748.74465 17604.143 -22362.644 313.46478 145.28759 10870.521 1.0047436
|
|
53000 186.35401 -3331.9884 643.5325 -3975.5209 730.52303 17645.799 -22355.892 296.55469 -220.30489 10891.431 1.0028147
|
|
54000 190.04555 -3385.3778 635.26714 -4020.645 734.94744 17601.076 -22359.376 292.74583 -453.44188 10777.924 1.0133757
|
|
55000 193.80602 -3339.5721 664.77537 -4004.3474 771.19812 17578.183 -22360.229 306.3439 105.99179 11084.441 0.98535298
|
|
56000 197.47558 -3413.3784 627.15278 -4040.5311 780.36049 17535.636 -22361.931 289.00654 697.91297 10482.124 1.0419727
|
|
57000 201.21843 -3381.4594 643.65142 -4025.1108 728.12934 17600.368 -22358.753 296.6095 -995.71306 11004.622 0.99249993
|
|
58000 204.96595 -3345.076 638.68946 -3983.7655 709.29298 17654.711 -22354.514 294.32291 -936.65639 10784.1 1.0127954
|
|
59000 208.68756 -3364.4649 689.3924 -4053.8573 819.78552 17478.408 -22359.451 317.688 681.03399 10913.208 1.0008136
|
|
SHAKE stats (type/ave/delta/count) on step 60000
|
|
3 0.999866 6.46805e-06 1080
|
|
4 109.470 0.000585646 360
|
|
60000 212.49318 -3336.5516 664.44852 -4001.0001 743.09095 17607.274 -22358.026 306.19328 -201.61993 10938.474 0.99850186
|
|
61000 215.88064 -3321.8519 682.85617 -4004.708 802.51815 17547.426 -22360.165 314.67595 598.17543 10973.358 0.9953277
|
|
62000 218.15403 -3422.3749 642.62083 -4064.9958 833.76503 17456.953 -22361.532 296.13458 1099.8961 10967.448 0.99586403
|
|
63000 221.24318 -3426.4034 636.49469 -4062.898 806.40542 17487.614 -22361.227 293.31151 505.8818 10755.778 1.0154623
|
|
64000 224.09302 -3374.9128 637.76276 -4012.6756 770.00016 17571.239 -22358.349 293.89587 260.21945 10867.622 1.0050117
|
|
65000 227.45794 -3441.3973 618.77782 -4060.1751 818.84543 17474.606 -22359.095 285.14716 783.57999 10846.997 1.0069226
|
|
66000 230.94888 -3394.4598 649.48925 -4043.9491 778.42557 17532.39 -22361.434 299.2997 217.14927 10793.497 1.0119137
|
|
67000 234.24732 -3430.2712 608.76475 -4039.0359 740.7032 17575.919 -22359.822 280.53291 -112.28897 10738.311 1.0171141
|
|
68000 237.41724 -3394.4074 667.26871 -4061.6762 791.61161 17502.957 -22361.055 307.49289 521.74472 10773.464 1.0137952
|
|
69000 240.99264 -3325.6757 688.5136 -4014.1893 787.58524 17555.236 -22361.281 317.28303 992.64328 10775.275 1.0136249
|
|
SHAKE stats (type/ave/delta/count) on step 70000
|
|
3 0.999982 3.84824e-06 1080
|
|
4 109.470 0.000471015 360
|
|
70000 243.30309 -3396.0524 640.69247 -4036.7448 693.79324 17619.733 -22357.399 295.24594 -1599.5577 10827.347 1.00875
|
|
71000 246.86564 -3364.3037 651.18172 -4015.4854 751.86019 17588.863 -22362.142 300.07963 -114.14495 10808.902 1.0104714
|
|
72000 250.34877 -3401.3888 622.34495 -4023.7338 801.82435 17526.929 -22356.514 286.79098 1092.9852 10647.126 1.0258249
|
|
73000 253.99474 -3430.9218 609.61643 -4040.5383 731.62804 17585.583 -22361.991 280.92538 -870.97816 10775.238 1.0136284
|
|
74000 257.68311 -3398.5339 654.52194 -4053.0559 740.32513 17556.364 -22357.782 301.61889 -455.5273 10705.69 1.0202133
|
|
75000 261.38652 -3407.1078 650.37437 -4057.4822 780.3484 17516.411 -22361.148 299.70759 221.41886 10647.956 1.0257449
|
|
76000 265.05474 -3381.2844 643.19396 -4024.4783 796.02104 17531.208 -22357.588 296.39869 832.57929 10830.307 1.0084744
|
|
77000 268.71551 -3286.1479 660.55705 -3946.705 694.71191 17712.027 -22357.551 304.4 -1222.3213 10954.268 0.99706219
|
|
78000 272.36174 -3355.1531 636.41192 -3991.5651 708.50649 17656.727 -22361.912 293.27337 -584.90822 10872.562 1.004555
|
|
79000 275.86347 -3388.6267 650.41057 -4039.0373 775.94361 17538.449 -22361.289 299.72427 549.89376 10774.445 1.013703
|
|
SHAKE stats (type/ave/delta/count) on step 80000
|
|
3 1.00002 5.60589e-06 1080
|
|
4 109.470 0.000592192 360
|
|
80000 279.52123 -3422.2649 616.93765 -4039.2025 781.28201 17536.122 -22361.127 284.29917 336.47884 10736.155 1.0173183
|
|
81000 283.11491 -3400.307 619.03788 -4019.3449 737.17334 17595.143 -22357.309 285.26701 -263.88273 10743.243 1.0166471
|
|
82000 286.69493 -3323.6229 667.99623 -3991.6191 754.26736 17605.218 -22358.72 307.82815 -321.40103 10880.751 1.003799
|
|
83000 289.6878 -3323.605 703.41937 -4027.0244 760.12233 17564.686 -22359.644 324.15195 150.68159 10865.087 1.0052462
|
|
84000 293.30322 -3417.5617 640.00361 -4057.5653 759.8858 17541.348 -22365.127 294.9285 79.120723 10618.449 1.0285953
|
|
85000 296.94345 -3360.4289 628.9375 -3989.3664 796.26435 17563.244 -22354.381 289.82898 944.94316 10800.044 1.0113002
|
|
86000 300.5752 -3367.4613 671.83101 -4039.2923 779.81364 17535.877 -22361.284 309.5953 254.68028 10919.074 1.0002759
|
|
87000 304.27027 -3408.0203 647.09173 -4055.1121 842.90834 17457.063 -22360.361 298.19487 1580.9023 10691.651 1.0215529
|
|
88000 307.92915 -3376.3502 673.03868 -4049.3889 732.17402 17572.397 -22359.518 310.15182 -589.68606 10752.14 1.0158058
|
|
89000 311.02998 -3334.1344 662.54367 -3996.6781 743.92719 17611.966 -22358.399 305.31548 -203.99951 10912.693 1.0008608
|
|
SHAKE stats (type/ave/delta/count) on step 90000
|
|
3 0.999901 4.22710e-06 1080
|
|
4 109.470 0.000374063 360
|
|
90000 314.65718 -3353.4081 658.15588 -4011.564 718.01254 17620.338 -22356.343 303.29349 -468.05597 10733.473 1.0175725
|
|
91000 318.29069 -3409.9543 627.81896 -4037.7733 793.73281 17519.644 -22356.619 289.31353 552.53026 10635.799 1.0269174
|
|
92000 321.98071 -3377.1141 657.05526 -4034.1694 746.01668 17571.942 -22362.024 302.7863 -100.46081 10700.504 1.0207077
|
|
93000 325.6721 -3410.7953 648.14696 -4058.9423 763.76206 17532.157 -22361.647 298.68114 -247.4784 10713.151 1.0195027
|
|
94000 329.38122 -3369.4942 655.21844 -4024.7126 749.64939 17580.377 -22360.991 301.93985 -276.36799 10785.149 1.0126969
|
|
95000 333.114 -3409.9569 644.97498 -4054.9319 790.14836 17506.429 -22358.686 297.21942 821.5643 10594.145 1.030955
|
|
96000 336.69886 -3371.3016 640.89587 -4012.1974 742.69399 17598.015 -22359.228 295.33967 -756.521 11084.344 0.98536162
|
|
97000 340.33091 -3346.5056 630.43688 -3976.9425 767.18579 17604.94 -22358.104 290.51993 1340.9115 10537.854 1.0364622
|
|
98000 344.16221 -3352.855 670.50944 -4023.3645 754.5477 17575.615 -22359.411 308.98629 -302.177 10968.263 0.99579
|
|
99000 346.72209 -3369.4544 654.39454 -4023.8489 774.45015 17555.798 -22359.947 301.56017 179.45099 10881.726 1.003709
|
|
SHAKE stats (type/ave/delta/count) on step 100000
|
|
3 0.999986 7.65366e-06 1080
|
|
4 109.470 0.000679662 360
|
|
100000 349.50258 -3311.2806 665.68425 -3976.9649 792.11288 17584.359 -22359.779 306.76274 768.07595 10894.593 1.0025236
|
|
101000 352.14544 -3390.4701 648.27578 -4038.7459 753.41744 17562.307 -22359.885 298.74051 -257.58495 10785.302 1.0126825
|
|
102000 355.73894 -3395.3926 655.45287 -4050.8455 753.39371 17551.206 -22359.753 302.04788 11.177528 10722.836 1.018582
|
|
103000 359.16616 -3373.6483 673.15733 -4046.8056 795.39801 17513.569 -22361.406 310.2065 606.53181 10901.094 1.0019258
|
|
104000 362.13864 -3372.293 648.59582 -4020.8888 755.49657 17575.508 -22360.643 298.88799 -90.216462 10741.391 1.0168224
|
|
105000 364.94742 -3439.3907 643.87731 -4083.2681 759.31424 17512.294 -22362.757 296.71359 -366.53034 10773.232 1.0138171
|
|
106000 368.6508 -3387.6699 626.77368 -4014.4436 762.37962 17575.132 -22360.004 288.83184 -113.63098 10980.124 0.99471432
|
|
107000 372.28554 -3385.8248 640.58967 -4026.4144 755.71533 17570.538 -22361.569 295.19857 464.81438 10591.36 1.0312261
|
|
108000 375.98687 -3354.9545 661.9069 -4016.8614 736.19853 17591.947 -22355.329 305.02205 -461.8468 10744.934 1.0164871
|
|
109000 379.65799 -3367.3601 640.05582 -4007.4159 764.60099 17576.238 -22357.475 294.95256 109.43287 10881.232 1.0037546
|
|
SHAKE stats (type/ave/delta/count) on step 110000
|
|
3 0.999928 5.41452e-06 1080
|
|
4 109.470 0.000677124 360
|
|
110000 383.35262 -3429.1589 641.87005 -4071.029 750.57934 17530.619 -22361.185 295.7886 -595.1052 10831.944 1.008322
|
|
111000 387.05336 -3395.2654 654.76869 -4050.0341 802.31706 17499.421 -22358.656 301.73259 513.15802 10799.262 1.0113734
|
|
112000 390.49065 -3377.1657 651.21608 -4028.3818 759.90786 17563.865 -22360.262 300.09547 -321.09745 10907.445 1.0013423
|
|
113000 394.08399 -3364.142 665.32309 -4029.4651 859.77373 17463.95 -22361.145 306.59631 2272.4588 10722.122 1.0186498
|
|
114000 397.49104 -3400.9707 641.80848 -4042.7792 812.97013 17489.495 -22354.279 295.76023 726.58503 10998.264 0.99307374
|
|
115000 400.95784 -3352.2389 643.36622 -3995.6051 728.59756 17628.119 -22359.76 296.47807 -655.84694 10891.507 1.0028077
|
|
116000 404.56037 -3401.2943 626.8948 -4028.1891 737.34169 17585.66 -22361.836 288.88765 -845.86265 10904.707 1.0015938
|
|
117000 406.88944 -3311.8601 654.23395 -3966.094 762.67219 17619.037 -22354.043 301.48617 536.31929 10786.822 1.0125398
|
|
118000 409.37528 -3367.0887 670.21995 -4037.3087 766.9637 17554.128 -22363.8 308.85289 49.4423 10721.902 1.0186706
|
|
119000 412.27123 -3403.5567 644.0874 -4047.6441 766.39121 17540.323 -22360.469 296.81041 -93.566936 10833.873 1.0081424
|
|
SHAKE stats (type/ave/delta/count) on step 120000
|
|
3 1.00008 1.13752e-05 1080
|
|
4 109.470 0.000684736 360
|
|
120000 415.60431 -3369.027 648.26274 -4017.2898 768.24948 17566.854 -22358.415 298.7345 1.0741009 10910.166 1.0010927
|
|
121000 417.90524 -3364.4538 632.17293 -3996.6267 770.98658 17579.954 -22356.937 291.31994 365.20657 10699.295 1.020823
|
|
122000 421.06602 -3363.8238 654.20308 -4018.0269 754.52813 17579.649 -22357.237 301.47194 -747.39459 11129.496 0.98136405
|
|
123000 424.64461 -3341.1771 656.57897 -3997.7561 721.64341 17633.079 -22359.487 302.56681 -647.37657 10795.328 1.011742
|
|
124000 428.32185 -3332.7083 660.03976 -3992.748 737.30953 17620.92 -22358.815 304.16162 -261.15851 10907.344 1.0013517
|
|
125000 432.01039 -3406.096 629.74599 -4035.842 786.85147 17527.356 -22362.059 290.20155 726.53507 10651.16 1.0254364
|
|
126000 435.73623 -3357.0133 657.92963 -4014.9429 785.91821 17555.506 -22361.681 303.18923 610.94779 10826.383 1.0088399
|
|
127000 439.34237 -3374.2867 652.78586 -4027.0726 811.76569 17510.018 -22359.524 300.81886 882.2358 10807.561 1.0105968
|
|
128000 442.95803 -3345.1666 658.18516 -4003.3518 773.8581 17579.699 -22362.075 303.30698 600.03378 10844.677 1.0071381
|
|
129000 446.55612 -3329.1779 636.3389 -3965.5168 813.46622 17570.366 -22356.228 293.23972 1443.6513 10818.311 1.0095926
|
|
SHAKE stats (type/ave/delta/count) on step 130000
|
|
3 0.999990 3.71973e-06 1080
|
|
4 109.470 0.000352064 360
|
|
130000 450.17579 -3401.5694 646.18955 -4047.7589 765.71545 17538.627 -22359.918 297.77912 -87.687494 10767.724 1.0143357
|
|
131000 453.78594 -3308.5464 703.82924 -4012.3757 788.39293 17554.175 -22360.768 324.34083 1102.2571 10712.291 1.0195846
|
|
132000 457.39821 -3390.6225 652.23597 -4042.8585 753.40601 17557.954 -22360.704 300.56546 -207.72696 10684.73 1.0222146
|
|
133000 460.64102 -3403.0251 669.79511 -4072.8202 749.19288 17529.476 -22359.316 308.65711 -375.50094 10678.183 1.0228414
|
|
134000 463.86339 -3398.2585 628.20231 -4026.4608 751.57857 17574.273 -22358.69 289.49019 -509.76947 11021.206 0.99100652
|
|
135000 467.48749 -3396.4871 618.56916 -4015.0563 727.17232 17609.429 -22359.132 285.05101 -685.86638 10858.756 1.0058322
|
|
136000 470.19555 -3318.9559 662.63185 -3981.5878 723.73913 17647.145 -22364.443 305.35612 -881.82583 10946.72 0.99774973
|
|
137000 472.93249 -3347.8156 659.98322 -4007.7988 764.5492 17576.772 -22357.255 304.13557 422.74483 10510.924 1.0391177
|
|
138000 476.50424 -3337.2836 663.86698 -4001.1506 735.38017 17613.298 -22358.623 305.92529 -369.41445 10964.974 0.99608869
|
|
139000 479.97442 -3357.5034 677.99526 -4035.4987 795.31136 17520.663 -22359.147 312.43593 967.62262 10694.606 1.0212706
|
|
SHAKE stats (type/ave/delta/count) on step 140000
|
|
3 1.00009 1.60892e-05 1080
|
|
4 109.470 0.00182975 360
|
|
140000 483.59077 -3372.4267 632.33072 -4004.7574 762.94104 17585.488 -22360.319 291.39265 115.14694 11006.179 0.99235951
|
|
141000 486.92837 -3443.5845 613.23668 -4056.8212 762.40584 17538.497 -22362.893 282.59368 -374.66896 10775.452 1.0136082
|
|
142000 490.3867 -3392.9052 620.22611 -4013.1314 752.36381 17586.312 -22357.021 285.81457 176.48407 10683.774 1.0223061
|
|
143000 493.17495 -3426.8 643.76576 -4070.5658 754.35537 17527.743 -22359.222 296.66218 -283.58844 10695.08 1.0212254
|
|
144000 496.43214 -3306.7437 670.69121 -3977.4349 749.72846 17625.714 -22358.7 309.07006 -177.44398 10982.544 0.99449517
|
|
145000 499.96687 -3352.3575 666.25683 -4018.6144 804.67015 17529.151 -22358.614 307.02659 1260.4706 10711.003 1.0197071
|
|
146000 503.07546 -3328.1517 646.71013 -3974.8619 759.59695 17617.191 -22357.404 298.01902 -351.86532 11100.807 0.98390025
|
|
147000 506.34213 -3370.1073 654.21317 -4024.3205 794.27656 17533.031 -22358.173 301.4766 314.6965 10970.866 0.99555379
|
|
148000 508.85124 -3384.6448 634.17729 -4018.8221 816.29593 17516.88 -22358.631 292.2436 1334.2342 10752.418 1.0157796
|
|
149000 512.20992 -3392.032 645.90425 -4037.9362 795.17885 17522.028 -22361.293 297.64765 749.75056 10695.137 1.0212199
|
|
SHAKE stats (type/ave/delta/count) on step 150000
|
|
3 1.00002 5.24293e-06 1080
|
|
4 109.470 0.000491870 360
|
|
150000 515.9201 -3377.5742 639.07968 -4016.6539 820.55264 17515.792 -22359.705 294.50273 1507.1633 10722.821 1.0185833
|
|
151000 519.20242 -3336.1124 665.53642 -4001.6489 752.29858 17596.494 -22360.363 306.69461 358.29984 10581.464 1.0321905
|
|
152000 522.56906 -3387.5498 672.01301 -4059.5628 770.32633 17522.909 -22359.393 309.67917 88.085543 10741.968 1.0167678
|
|
153000 526.19424 -3363.7664 654.50404 -4018.2704 756.69947 17575.115 -22359.195 301.61063 -20.764391 10755.677 1.0154719
|
|
154000 529.7678 -3405.5848 636.59722 -4042.182 827.85174 17484.362 -22361.61 293.35876 999.55943 11016.021 0.99147297
|
|
155000 533.3074 -3405.7027 659.89825 -4065.6009 701.4733 17585.796 -22359.522 304.09641 -2239.8628 11256.61 0.97028204
|
|
156000 536.8631 -3359.2062 698.16953 -4057.3757 754.00027 17542.605 -22357.743 321.73271 -520.87984 10977.388 0.99496226
|
|
157000 539.76764 -3397.6734 624.57458 -4022.248 709.70456 17622.672 -22359.88 287.81845 -1320.031 11059.367 0.98758699
|
|
158000 543.31446 -3400.4427 633.71409 -4034.1568 774.00107 17540.955 -22358.219 292.03014 73.84943 10771.88 1.0139443
|
|
159000 546.78199 -3406.9422 636.75137 -4043.6935 743.03669 17561.271 -22355.87 293.42979 -1328.0624 11293.939 0.96707507
|
|
SHAKE stats (type/ave/delta/count) on step 160000
|
|
3 1.00004 4.10472e-06 1080
|
|
4 109.470 0.000350352 360
|
|
160000 550.04883 -3377.4724 659.38456 -4036.857 807.94333 17507.267 -22356.798 303.85969 501.87611 10850.05 1.0066393
|
|
161000 552.71789 -3357.7104 636.70354 -3994.4139 803.57688 17550.762 -22357.514 293.40775 1418.6335 10783.015 1.0128973
|
|
162000 556.33274 -3317.3983 668.59664 -3985.9949 780.00433 17585.371 -22361.476 308.10483 492.12921 10872.103 1.0045974
|
|
163000 558.66821 -3360.6383 618.31482 -3978.9531 693.45035 17681.301 -22360.603 284.9338 -1013.226 10917.493 1.0004207
|
|
164000 561.1997 -3368.6101 647.08931 -4015.6994 807.74373 17528.486 -22360.277 298.19376 931.69594 10796.508 1.0116314
|
|
165000 563.85392 -3319.2601 663.11795 -3982.3781 731.28933 17639.159 -22361.509 305.58013 -235.58294 11160.416 0.97864511
|
|
166000 567.31714 -3290.3016 676.3572 -3966.6588 688.18716 17696.361 -22360.171 311.68108 -772.80615 10796.496 1.0116325
|
|
167000 570.90637 -3269.3804 664.954 -3934.3344 751.03545 17665.774 -22357.48 306.42622 -6.1420446 11134.319 0.98093892
|
|
168000 573.61467 -3300.3746 679.58259 -3979.9572 760.5429 17611.256 -22358.712 313.16741 881.41901 10694.199 1.0213094
|
|
169000 576.91755 -3394.3283 645.5182 -4039.8465 739.63565 17574.541 -22361.809 297.46975 -486.88698 10713.262 1.0194921
|
|
SHAKE stats (type/ave/delta/count) on step 170000
|
|
3 0.999996 4.55377e-06 1080
|
|
4 109.470 0.000443361 360
|
|
170000 580.61774 -3303.0161 663.29226 -3966.3084 731.73851 17651.408 -22359.655 305.66045 297.14141 10857.281 1.0059689
|
|
171000 584.24501 -3293.5092 665.8749 -3959.3841 717.08162 17669.555 -22354.708 306.85059 -858.3088 11011.61 0.99187011
|
|
172000 587.543 -3335.053 654.09863 -3989.1516 723.80859 17635.139 -22357.686 301.42381 -534.44615 10748.968 1.0161057
|
|
173000 591.10575 -3351.4839 670.74313 -4022.227 799.49855 17525.301 -22358.39 309.09398 900.97016 10738.327 1.0171125
|
|
174000 594.81595 -3362.2496 657.74245 -4019.9921 757.72034 17573.935 -22359.35 303.10297 8.7541734 10782.53 1.0129428
|
|
175000 598.44982 -3328.9141 674.9892 -4003.9033 762.55526 17583.547 -22358.822 311.05067 269.3033 10812.536 1.0101318
|
|
176000 602.12085 -3348.121 671.38757 -4019.5085 792.41413 17539.274 -22360.841 309.39096 120.53582 11050.175 0.9884085
|
|
177000 605.75734 -3403.7219 631.24205 -4034.964 799.0732 17520.144 -22360.589 290.89097 651.44302 10875.843 1.004252
|
|
178000 609.37008 -3379.9772 650.2385 -4030.2157 788.02786 17537.41 -22361.422 299.64498 263.73378 10951.937 0.99727446
|
|
179000 612.9609 -3392.4522 615.22543 -4007.6776 774.64046 17567.967 -22355.231 283.51014 -79.267071 11048.952 0.98851787
|
|
SHAKE stats (type/ave/delta/count) on step 180000
|
|
3 0.999933 4.85085e-06 1080
|
|
4 109.470 0.000573268 360
|
|
180000 616.5754 -3416.6258 619.16615 -4035.792 774.32662 17540.696 -22356.736 285.32611 175.82831 10786.26 1.0125925
|
|
181000 620.23163 -3388.0689 633.59955 -4021.6685 714.56124 17615.312 -22358.637 291.97736 -902.80098 10902.239 1.0018205
|
|
182000 623.84335 -3399.7161 648.45698 -4048.1731 789.06615 17518.32 -22359.691 298.82401 476.27708 10779.919 1.0131882
|
|
183000 627.41899 -3330.1554 665.37101 -3995.5265 736.29245 17620.839 -22360.134 306.61839 -279.44826 10772.575 1.013879
|
|
184000 631.09574 -3388.905 620.12978 -4009.0348 721.477 17625.362 -22360.659 285.77018 -999.12255 10866.776 1.0050899
|
|
185000 634.76665 -3386.6334 624.14146 -4010.7749 743.56786 17601.243 -22360.234 287.61885 -60.184113 10811.389 1.010239
|
|
186000 638.55451 -3365.0966 644.66404 -4009.7607 768.97172 17575.686 -22358.902 297.07613 332.67743 10691.701 1.0215481
|
|
187000 641.89268 -3408.8439 616.80654 -4025.6504 726.43701 17599.182 -22359.35 284.23875 -957.83147 10952.696 0.99720537
|
|
188000 645.40109 -3339.6593 654.50252 -3994.1618 737.54927 17623.4 -22360.752 301.60994 -8.3482893 10645.212 1.0260094
|
|
189000 649.04473 -3294.5374 671.22525 -3965.7627 767.52658 17619.565 -22357.606 309.31616 548.00389 10916.947 1.0004708
|
|
SHAKE stats (type/ave/delta/count) on step 190000
|
|
3 0.999952 7.69007e-06 1080
|
|
4 109.470 0.000588176 360
|
|
190000 652.73619 -3345.1068 641.45362 -3986.5604 772.22775 17591.93 -22356.353 295.5967 282.55925 10875.756 1.00426
|
|
191000 656.08588 -3387.0788 615.3254 -4002.4042 807.7766 17543.614 -22357.794 283.55621 938.25187 10918.126 1.0003628
|
|
192000 659.75998 -3391.3067 637.79004 -4029.0967 743.35781 17584.411 -22360.497 293.90844 -368.81346 10842.562 1.0073345
|
|
193000 663.34573 -3332.8363 647.15516 -3979.9914 754.11354 17618.678 -22357.403 298.2241 59.783737 10927.414 0.99951249
|
|
194000 666.71069 -3424.8281 636.91124 -4061.7394 799.22361 17494.109 -22359.403 293.50346 567.02598 10748.748 1.0161264
|
|
195000 670.34448 -3350.5497 642.04476 -3992.5944 731.81385 17631.1 -22361.406 295.86911 -12.484276 10596.978 1.0306794
|
|
196000 674.03224 -3366.0966 673.48558 -4039.5822 792.0416 17522.844 -22358.003 310.35777 1041.8275 10669.474 1.0236762
|
|
197000 677.63051 -3342.6878 675.88145 -4018.5692 781.16069 17555.861 -22359.925 311.46184 369.22971 10953.887 0.99709689
|
|
198000 681.33168 -3362.6021 660.61566 -4023.2178 743.63802 17586.56 -22358.214 304.42701 32.681363 10632.087 1.0272759
|
|
199000 684.63571 -3350.7184 673.32063 -4024.039 701.07642 17629.727 -22360.141 310.28175 -779.94604 10670.532 1.0235748
|
|
SHAKE stats (type/ave/delta/count) on step 200000
|
|
3 0.999999 4.42614e-06 1080
|
|
4 109.470 0.000434849 360
|
|
200000 688.24874 -3305.9651 708.60717 -4014.5723 731.48037 17607.134 -22358.877 326.54261 -572.25606 10904.169 1.0016432
|
|
201000 691.98286 -3296.6556 659.66592 -3956.3215 747.21185 17647.732 -22357.003 303.98935 423.50688 10901.612 1.0018782
|
|
202000 695.76992 -3399.753 605.76305 -4005.5161 718.89771 17629.858 -22359.118 279.14966 -597.31725 10765.545 1.014541
|
|
203000 699.39515 -3366.6357 647.71717 -4014.3528 689.16276 17652.389 -22360.171 298.48309 -1525.5657 10938.476 0.99850169
|
|
204000 703.14627 -3359.295 660.28862 -4019.5836 813.74014 17524.055 -22361.178 304.2763 1249.2577 10705.044 1.0202748
|
|
205000 706.994 -3349.3121 642.7812 -3992.0933 800.55235 17560.2 -22358.872 296.20848 1323.6172 10685.241 1.0221657
|
|
206000 710.71718 -3391.279 648.24244 -4039.5214 747.32807 17567.677 -22359.129 298.72515 -469.74559 10865.818 1.0051785
|
|
207000 714.44874 -3383.2379 645.5855 -4028.8234 814.92971 17512.776 -22359.026 297.50077 857.10911 10910.654 1.0010479
|
|
208000 718.1857 -3393.6541 640.80324 -4034.4573 780.70537 17538.987 -22358.053 295.29699 349.12798 10920.005 1.0001906
|
|
209000 721.84822 -3400.7041 640.26455 -4040.9686 733.09566 17581.762 -22362.027 295.04875 -938.21911 10838.539 1.0077084
|
|
SHAKE stats (type/ave/delta/count) on step 210000
|
|
3 0.999959 6.30263e-06 1080
|
|
4 109.470 0.000477624 360
|
|
210000 725.57728 -3371.4196 651.90325 -4023.3229 774.66236 17557.311 -22360.879 300.41213 548.011 10741.577 1.0168048
|
|
211000 729.34151 -3394.9006 651.88252 -4046.7831 721.80252 17584.514 -22360.124 300.40258 -1006.5042 10910.978 1.0010182
|
|
212000 733.04224 -3438.9074 620.66491 -4059.5724 791.54718 17502.096 -22358.71 286.01678 339.47137 10771.665 1.0139645
|
|
213000 736.69788 -3364.0827 642.12644 -4006.2091 787.38732 17557.749 -22357.154 295.90675 508.96923 10954.406 0.99704969
|
|
214000 740.34782 -3413.4257 632.5599 -4045.9856 770.05113 17541.343 -22362.51 291.49827 -35.843076 10989.618 0.99385501
|
|
215000 744.13419 -3418.3134 624.42438 -4042.7378 781.11151 17531.918 -22361.629 287.74923 86.726332 10887.497 1.003177
|
|
216000 747.85715 -3418.0681 622.78966 -4040.8577 720.66747 17594.709 -22362.215 286.99591 -831.06515 10800.701 1.0112387
|
|
217000 751.62901 -3346.7969 660.51566 -4007.3126 719.35546 17627.659 -22359.744 304.38093 -705.61375 11037.695 0.98952607
|
|
218000 754.73337 -3296.1352 679.23081 -3975.366 792.93698 17584.402 -22359.026 313.0053 696.42864 10966.623 0.99593893
|
|
219000 757.8058 -3393.9954 643.08374 -4037.0791 741.61784 17578.075 -22361.344 296.34789 -416.91278 10848.884 1.0067475
|
|
SHAKE stats (type/ave/delta/count) on step 220000
|
|
3 1.00002 6.80539e-06 1080
|
|
4 109.470 0.000551043 360
|
|
220000 760.46649 -3410.4598 600.2868 -4010.7466 752.55781 17590.8 -22358.317 276.62607 -209.95701 10975.364 0.99514576
|
|
221000 764.13889 -3307.3887 649.77724 -3957.1659 778.71842 17620.337 -22359.322 299.43242 804.26487 11000.24 0.99289536
|
|
222000 767.8454 -3312.9508 657.20556 -3970.1564 728.26672 17654.207 -22359.487 302.85556 -569.75368 11181.25 0.97682167
|
|
223000 770.19638 -3376.72 657.99783 -4034.7178 749.06355 17565.854 -22355.811 303.22065 -200.96721 10799.23 1.0113764
|
|
224000 772.89735 -3347.69 641.11862 -3988.8086 758.07735 17606.359 -22360.783 295.44232 259.44472 10846.194 1.0069972
|
|
225000 776.64332 -3344.869 632.00504 -3976.8741 784.16579 17590.046 -22356.134 291.24257 986.93463 10699.967 1.020759
|
|
226000 780.48144 -3391.0185 619.70102 -4010.7195 713.38635 17627.542 -22357.651 285.5726 -1053.1514 10991.829 0.99365508
|
|
227000 784.26909 -3391.0056 611.3101 -4002.3157 724.86046 17626.718 -22358.779 281.70587 -729.41773 10853.657 1.0063047
|
|
228000 787.93091 -3378.3526 645.48483 -4023.8375 789.5257 17541.31 -22360.204 297.45438 964.5471 10611.709 1.0292486
|
|
229000 791.43663 -3364.6837 663.20716 -4027.8909 788.59753 17539.659 -22360.502 305.62123 534.28623 10737.846 1.0171581
|
|
SHAKE stats (type/ave/delta/count) on step 230000
|
|
3 1.00006 5.26743e-06 1080
|
|
4 109.470 0.000556445 360
|
|
230000 794.98069 -3363.2353 636.72917 -3999.9645 746.09911 17607.567 -22357.493 293.41956 -291.64112 10929.035 0.99936421
|
|
231000 798.78441 -3381.3396 633.50645 -4014.8461 771.66702 17570.656 -22361.161 291.93446 502.56373 10822.909 1.0091637
|
|
232000 802.20586 -3306.565 664.79224 -3971.3573 710.91232 17670.224 -22358.745 306.35167 -417.78445 10813.744 1.010019
|
|
233000 805.9416 -3344.9397 642.17595 -3987.1156 771.0028 17600.2 -22363.067 295.92956 265.93628 10976.613 0.99503255
|
|
234000 809.60985 -3308.898 659.56083 -3968.4588 744.98734 17640.713 -22357.921 303.94092 -230.25361 11196.07 0.97552863
|
|
235000 813.32893 -3390.9101 617.76772 -4008.6779 776.52778 17567.62 -22356.715 284.68168 330.73245 10793.931 1.0118729
|
|
236000 816.45243 -3392.5338 610.22086 -4002.7547 750.85011 17600.953 -22357.867 281.20392 248.04614 10741.959 1.0167687
|
|
237000 820.20865 -3351.5387 636.64478 -3988.1834 785.86398 17579.883 -22359.179 293.38067 1212.1079 10659.304 1.0246529
|
|
238000 823.99696 -3280.4765 667.97643 -3948.453 745.95462 17657.149 -22357.403 307.81902 513.96999 10787.16 1.0125081
|
|
239000 827.7987 -3315.4232 669.9316 -3985.3548 757.42748 17608.387 -22357.093 308.72001 145.49769 10993.252 0.99352648
|
|
SHAKE stats (type/ave/delta/count) on step 240000
|
|
3 1.00004 3.52638e-06 1080
|
|
4 109.470 0.000407386 360
|
|
240000 831.53845 -3359.4346 649.826 -4009.2606 764.75573 17581.221 -22358.018 299.45489 364.5528 10856.02 1.0060857
|
|
241000 835.1197 -3294.3375 658.31601 -3952.6535 772.05449 17631.263 -22358.747 303.36728 1144.6984 10650.775 1.0254734
|
|
242000 838.58985 -3333.1776 669.39296 -4002.5705 739.44453 17611.586 -22357.425 308.4718 -58.509032 10857.679 1.005932
|
|
243000 842.21221 -3377.6064 643.8698 -4021.4762 707.28096 17623.662 -22356.013 296.71013 -1100.6871 10941.157 0.99825704
|
|
244000 846.04315 -3390.6795 609.00757 -3999.6871 777.73643 17577.351 -22358.524 280.64481 331.7167 10817.644 1.0096549
|
|
245000 849.85983 -3342.5909 660.47092 -4003.0618 759.4862 17594.788 -22360.825 304.36031 389.21132 10661.697 1.024423
|
|
246000 853.59527 -3325.5591 670.6183 -3996.1774 737.06875 17621.197 -22359.062 309.03646 -150.69733 10831.841 1.0083315
|
|
247000 857.37973 -3336.1899 664.91715 -4001.1071 765.2069 17590.204 -22360.662 306.40924 411.40799 10902.75 1.0017735
|
|
248000 861.14237 -3315.4921 666.40709 -3981.8992 758.88182 17614.547 -22359.122 307.09584 469.73974 10854.405 1.0062354
|
|
249000 864.94852 -3349.9841 649.7793 -3999.7634 726.19201 17628.374 -22358.636 299.43337 -568.32838 11061.739 0.98737521
|
|
SHAKE stats (type/ave/delta/count) on step 250000
|
|
3 0.999924 3.80867e-06 1080
|
|
4 109.470 0.000380201 360
|
|
250000 868.76558 -3340.0874 660.51227 -4000.5996 736.2518 17621.934 -22361.949 304.37936 -124.52376 10793.69 1.0118956
|
|
251000 872.49954 -3393.4999 679.94587 -4073.4457 784.27162 17500.034 -22362.097 313.33482 285.78784 10662.688 1.0243277
|
|
252000 876.1724 -3423.2173 640.69285 -4063.9102 763.03461 17531.978 -22361.482 295.24612 211.65167 10648.821 1.0256616
|
|
253000 879.87728 -3323.3457 651.15896 -3974.5047 722.01247 17657.126 -22358.011 300.06915 -508.57557 10926.03 0.99963912
|
|
254000 883.50364 -3325.1728 681.09253 -4006.2653 734.90932 17614.76 -22360.72 313.86323 -224.17718 10794.481 1.0118214
|
|
255000 887.10383 -3331.0777 672.45549 -4003.5332 759.31778 17594.59 -22360.95 309.88308 130.23143 10933.027 0.99899932
|
|
256000 890.73291 -3391.5959 642.56934 -4034.1653 727.32874 17593.762 -22360.832 296.11085 -1134.9685 10982.717 0.99447951
|
|
257000 894.37967 -3324.4773 647.37563 -3971.853 786.95709 17595.999 -22358.423 298.3257 1284.8333 10601.856 1.0302052
|
|
258000 898.05843 -3396.9529 653.63231 -4050.5852 737.11222 17564.426 -22357.564 301.20892 -788.25652 10778.207 1.0133491
|
|
259000 901.80749 -3265.8731 677.81927 -3943.6924 707.32022 17698.977 -22356.888 312.35483 -237.81402 10838.99 1.0076664
|
|
SHAKE stats (type/ave/delta/count) on step 260000
|
|
3 0.999971 6.75139e-06 1080
|
|
4 109.470 0.000689769 360
|
|
260000 905.48452 -3357.4526 680.60929 -4038.0619 832.17278 17483.028 -22358.379 313.64054 1047.8113 11037.138 0.98957603
|
|
261000 909.27493 -3311.1755 669.15587 -3980.3314 719.76479 17651.203 -22356.492 308.36254 -231.09835 10909.226 1.0011789
|
|
262000 913.06713 -3346.7059 648.92641 -3995.6323 785.24942 17576.673 -22361.609 299.04033 850.9134 10817.602 1.0096587
|
|
263000 916.95303 -3359.6086 660.80267 -4020.4113 742.84298 17592.497 -22360.818 304.51319 -579.56982 11055.675 0.98791674
|
|
264000 920.89484 -3341.5788 630.36618 -3971.945 747.21523 17633.552 -22359.124 290.48735 30.024097 10821.485 1.0092965
|
|
265000 924.68051 -3428.8852 615.83703 -4044.7222 787.76007 17519.077 -22359.275 283.79198 265.02193 10720.787 1.0187765
|
|
266000 928.48031 -3373.8987 652.18711 -4026.0858 776.22963 17550.6 -22361.392 300.54294 471.30234 10827.305 1.008754
|
|
267000 932.224 -3303.6739 711.12326 -4014.7972 730.49566 17606.132 -22358.386 327.70208 -438.72394 10749.687 1.0160376
|
|
268000 935.90983 -3421.9597 629.20817 -4051.1679 717.05628 17585.088 -22359.351 289.95371 -996.44977 10838.038 1.0077549
|
|
269000 939.60436 -3344.9151 674.25555 -4019.1707 747.3351 17582.206 -22357.778 310.71259 -401.97465 10931.046 0.99918041
|
|
SHAKE stats (type/ave/delta/count) on step 270000
|
|
3 1.00002 1.00828e-05 1080
|
|
4 109.470 0.000903724 360
|
|
270000 943.313 -3354.1214 607.09386 -3961.2153 728.05073 17665.501 -22360.471 279.76292 -333.90299 10909.45 1.0011584
|
|
271000 946.99795 -3361.9583 621.03645 -3982.9948 736.34687 17633.05 -22358.812 286.18799 61.310983 10611.272 1.029291
|
|
272000 950.72437 -3357.9597 659.67203 -4017.6318 743.88542 17591.186 -22358.121 303.99217 -592.76852 10866.792 1.0050884
|
|
273000 953.87785 -3325.42 662.48939 -3987.9094 780.83216 17585.355 -22360.472 305.29047 960.24989 10748.594 1.016141
|
|
274000 957.58837 -3351.4114 642.35667 -3993.7681 791.98559 17566.942 -22358.051 296.01284 521.34134 10987.544 0.99404263
|
|
275000 961.32691 -3353.2882 659.40649 -4012.6947 747.05752 17592.334 -22356.568 303.8698 -250.72817 10842.401 1.0073495
|
|
276000 965.06915 -3359.7267 644.53094 -4004.2576 708.34094 17644.412 -22360.985 297.0148 -1033.0073 10862.518 1.0054839
|
|
277000 968.87006 -3420.8051 623.453 -4044.2581 767.54695 17545.093 -22360.925 287.3016 203.67544 10729.238 1.0179741
|
|
278000 972.74971 -3395.9353 636.59829 -4032.5336 714.34827 17610.2 -22362.718 293.35925 -1408.4704 10948.975 0.99754422
|
|
279000 976.09213 -3377.4134 636.11174 -4013.5251 681.47164 17655.353 -22359.212 293.13504 -1426.6389 10817.058 1.0097096
|
|
SHAKE stats (type/ave/delta/count) on step 280000
|
|
3 0.999940 9.22988e-06 1080
|
|
4 109.470 0.000733067 360
|
|
280000 979.84678 -3322.0637 665.53379 -3987.5975 774.81161 17585.956 -22358.336 306.6934 740.21123 10607.755 1.0296322
|
|
281000 983.55954 -3375.1732 662.79489 -4037.9681 754.26995 17559.964 -22360.272 305.43125 -612.11702 11035.391 0.98973269
|
|
282000 987.2278 -3353.8096 669.20952 -4023.0191 763.5989 17569.806 -22363.352 308.38726 305.35696 10768.412 1.0142709
|
|
283000 990.97673 -3340.089 645.9126 -3986.0016 717.94034 17648.648 -22361.428 297.6515 -900.47193 10864.475 1.0053028
|
|
284000 994.55871 -3365.6496 668.41013 -4034.0597 784.42453 17532.582 -22359.879 308.01889 126.51448 10877.351 1.0041128
|
|
285000 998.24867 -3425.0889 639.93981 -4065.0287 756.75006 17531.787 -22360.329 294.8991 -339.67167 10690.037 1.0217072
|
|
286000 1001.9334 -3421.7444 634.6282 -4056.3726 768.26724 17528.863 -22360.14 292.45139 -36.97989 10817.738 1.0096461
|
|
287000 1005.7543 -3346.7564 624.55361 -3971.31 747.81717 17630.903 -22360.64 287.80878 536.26538 10599.094 1.0304736
|
|
288000 1009.4019 -3375.3969 633.3556 -4008.7525 799.78765 17544.803 -22360.034 291.86494 650.98637 10921.884 1.0000186
|
|
289000 1012.116 -3321.994 657.31837 -3979.3124 757.77867 17615.575 -22360.208 302.90754 -13.693503 10945.058 0.99790123
|
|
SHAKE stats (type/ave/delta/count) on step 290000
|
|
3 0.999944 8.55328e-06 1080
|
|
4 109.470 0.000750196 360
|
|
290000 1015.7036 -3383.6471 640.46336 -4024.1104 754.52392 17574.611 -22360.716 295.14036 233.40541 10645.225 1.0260081
|
|
291000 1019.2884 -3325.4674 677.02688 -4002.4943 769.75898 17580.302 -22361.19 311.98968 622.62417 10745.373 1.0164455
|
|
292000 1022.672 -3361.6272 643.58261 -4005.2098 788.53222 17558.331 -22357.87 296.57779 -171.3782 11262.731 0.96975475
|
|
293000 1026.2518 -3355.3901 663.72762 -4019.1177 796.89647 17536.099 -22361.396 305.86107 580.39749 11026.184 0.99055912
|
|
294000 1030.0364 -3420.4885 630.9013 -4051.3898 766.31945 17538.737 -22360.876 290.73394 224.89044 10611.116 1.0293061
|
|
295000 1033.6099 -3365.139 663.26306 -4028.4021 828.90265 17497.333 -22359.64 305.64699 1637.1505 10667.801 1.0238368
|
|
296000 1037.0313 -3355.6459 641.27218 -3996.9181 792.78359 17563.259 -22359.052 295.51309 1068.3612 10842.146 1.0073732
|
|
297000 1040.5894 -3407.3869 653.65637 -4061.0433 748.33905 17543.255 -22358.194 301.22001 -539.03787 10862.76 1.0054615
|
|
298000 1043.9889 -3327.5323 671.77781 -3999.3101 701.72861 17650.905 -22360.252 309.57079 -819.56782 10892.903 1.0026792
|
|
299000 1046.9198 -3351.9351 628.91799 -3980.8531 765.66288 17605.395 -22359.76 289.81999 -205.26361 11011.415 0.99188763
|
|
SHAKE stats (type/ave/delta/count) on step 300000
|
|
3 1.00002 1.16567e-05 1080
|
|
4 109.470 0.00111613 360
|
|
300000 1050.1083 -3355.0774 655.02947 -4010.1069 788.81115 17550.609 -22356.919 301.85276 909.66619 10636.462 1.0268533
|
|
301000 1053.5358 -3413.2135 607.75842 -4020.9719 747.71412 17589.023 -22361.795 280.06917 -646.57757 10879.088 1.0039524
|
|
302000 1056.9016 -3322.2493 655.23367 -3977.483 720.49508 17655.307 -22360.103 301.94686 -1006.4046 11063.131 0.98725096
|
|
303000 1060.0093 -3395.76 639.04096 -4034.8009 783.96632 17532.529 -22360.143 294.48489 14.24371 10906.225 1.0014544
|
|
304000 1062.9166 -3393.8021 632.77211 -4026.5742 786.20995 17543.188 -22360.369 291.59606 153.9474 11035.451 0.98972731
|
|
305000 1066.7907 -3335.4051 665.39985 -4000.8049 719.63372 17634.714 -22359.93 306.63168 148.01265 10508.66 1.0393416
|
|
306000 1070.0512 -3346.4158 676.13174 -4022.5476 773.7348 17558.649 -22359.403 311.57718 152.50046 10886.542 1.0032651
|
|
307000 1073.6137 -3355.5801 677.83694 -4033.417 737.78532 17585.087 -22360.236 312.36297 -465.48705 11117.271 0.98244312
|
|
308000 1076.367 -3280.1381 672.17322 -3952.3113 757.48225 17643.714 -22357.886 309.753 817.63561 10891.688 1.002791
|
|
309000 1079.6018 -3351.3302 662.18999 -4013.5202 770.73929 17570.518 -22359.856 305.1525 363.75423 10833.066 1.0082175
|
|
SHAKE stats (type/ave/delta/count) on step 310000
|
|
3 1.00007 4.00803e-06 1080
|
|
4 109.470 0.000497873 360
|
|
310000 1083.0634 -3345.3634 644.26652 -3989.6299 752.39971 17612.942 -22359.574 296.89295 302.54327 10831.872 1.0083286
|
|
311000 1085.7509 -3361.7721 672.79399 -4034.5661 753.23732 17566.17 -22359.881 310.03907 -414.38351 10935.08 0.99881181
|
|
312000 1088.8318 -3334.377 614.83062 -3949.2076 726.28892 17676.332 -22357.792 283.3282 -69.08161 10859.353 1.0057769
|
|
313000 1092.5532 -3390.7671 617.06841 -4007.8355 736.31699 17611.794 -22361.412 284.35943 -5.9731966 10691.316 1.0215849
|
|
314000 1095.8079 -3376.7917 682.81564 -4059.6074 725.41572 17569.557 -22360.052 314.65728 -853.45664 10831.921 1.0083241
|
|
315000 1099.0375 -3399.7571 642.13113 -4041.8883 745.71101 17567.102 -22359.124 295.90891 -556.89007 10846.211 1.0069956
|
|
316000 1102.2785 -3327.1178 634.93462 -3962.0524 706.72162 17684.298 -22358.131 292.59259 -720.97412 10873.541 1.0044646
|
|
317000 1105.9387 -3416.6122 626.07181 -4042.684 790.57293 17521.874 -22359.077 288.50841 676.85794 10690.091 1.021702
|
|
318000 1109.7211 -3365.0099 660.78462 -4025.7945 722.86583 17603.393 -22358.51 304.50487 -445.90963 10571.384 1.0331747
|
|
319000 1113.5194 -3405.4432 638.51109 -4043.9543 781.91329 17529.942 -22361.668 294.24071 180.62192 10866.423 1.0051225
|
|
SHAKE stats (type/ave/delta/count) on step 320000
|
|
3 0.999911 9.04747e-06 1080
|
|
4 109.470 0.000777694 360
|
|
320000 1117.2275 -3411.7727 617.21104 -4028.9837 773.87887 17548.106 -22358.997 284.42516 -255.32921 11025.866 0.9905877
|
|
321000 1120.9677 -3396.7046 635.35548 -4032.0601 760.76214 17559.018 -22358.315 292.78654 41.783007 10913.27 1.0008079
|
|
322000 1124.6351 -3383.7356 626.55705 -4010.2927 717.29462 17628.532 -22361.125 288.73201 -697.87932 10847.72 1.0068555
|
|
323000 1128.3642 -3334.0087 647.1172 -3981.1259 739.0112 17629.517 -22356.31 298.20661 -192.79419 10856.574 1.0060344
|
|
324000 1132.1189 -3405.3593 653.30002 -4058.6593 730.69713 17564.788 -22360.036 301.05579 -697.61111 10805.05 1.0108317
|
|
325000 1134.4174 -3348.0073 647.52983 -3995.5371 737.85036 17621.017 -22361.727 298.39676 -841.29657 10927.784 0.99947864
|
|
326000 1138.0226 -3347.7197 627.69021 -3975.4099 745.49337 17631.83 -22357.78 289.2542 -64.643126 10903.88 1.0016698
|
|
327000 1141.7282 -3395.5309 620.79257 -4016.3235 758.08169 17577.937 -22358.244 286.07561 39.84986 10722.217 1.0186407
|
|
328000 1145.3728 -3321.9086 645.00738 -3966.916 770.31078 17611.174 -22354.845 297.23435 902.08649 10777.884 1.0133795
|
|
329000 1149.0384 -3361.803 673.44486 -4035.2479 737.10457 17582.431 -22359.186 310.339 -520.51843 10824.344 1.0090299
|
|
SHAKE stats (type/ave/delta/count) on step 330000
|
|
3 0.999991 1.25853e-05 1080
|
|
4 109.470 0.000941671 360
|
|
330000 1152.7595 -3397.7553 641.79448 -4039.5497 721.82463 17592.874 -22360.203 295.75377 -1084.149 10807.263 1.0106247
|
|
331000 1156.4235 -3397.1192 661.02107 -4058.1402 725.1073 17569.519 -22358.538 304.61383 -627.08045 10698.457 1.020903
|
|
332000 1160.1336 -3380.2757 646.73248 -4027.0081 744.28527 17580.385 -22358.954 298.02932 -354.73515 10841.391 1.0074433
|
|
333000 1163.8271 -3333.3895 671.26227 -4004.6518 799.17598 17546.793 -22354.876 309.33321 741.14787 10997.895 0.99310699
|
|
334000 1167.4901 -3384.1707 642.92451 -4027.0952 720.69542 17606.076 -22358.201 296.27452 -825.09333 10827.235 1.0087605
|
|
335000 1170.8957 -3347.2778 693.46728 -4040.7451 719.40006 17593.405 -22359.154 319.5658 -745.64142 10593.577 1.0310103
|
|
336000 1174.5825 -3415.6198 639.10685 -4054.7266 778.99574 17515.422 -22355.363 294.51525 -117.21566 10938.837 0.99846879
|
|
337000 1177.9953 -3380.0685 641.85695 -4021.9255 780.10219 17553.447 -22360.169 295.78256 -173.40437 10971.502 0.995496
|
|
338000 1181.4932 -3373.5112 653.3134 -4026.8246 751.78483 17578.019 -22362.382 301.06196 -34.106018 11013.736 0.99167869
|
|
339000 1185.1147 -3431.3333 635.51808 -4066.8514 756.50674 17533.479 -22360.21 292.86146 -465.64137 10756.375 1.0154059
|
|
SHAKE stats (type/ave/delta/count) on step 340000
|
|
3 0.999995 5.96229e-06 1080
|
|
4 109.470 0.000732477 360
|
|
340000 1188.5962 -3346.2963 673.32982 -4019.6261 722.15807 17611.64 -22358.347 310.28599 -693.79878 10797.884 1.0115025
|
|
341000 1192.1865 -3371.0221 653.42102 -4024.4431 761.88256 17570.74 -22360.318 301.11155 209.09183 10737.636 1.017178
|
|
342000 1195.8845 -3396.3023 631.90384 -4028.2062 756.87695 17572.516 -22361.3 291.19594 13.968975 10830.324 1.0084727
|
|
343000 1199.4905 -3345.0689 701.13339 -4046.2023 742.76431 17565.027 -22358.88 323.09852 -618.15991 10945.023 0.99790441
|
|
344000 1203.1011 -3317.5699 636.42418 -3953.9941 684.35112 17715.115 -22358.933 293.27902 -1094.2521 10945.573 0.99785432
|
|
345000 1206.7317 -3359.9033 622.32662 -3982.2299 768.54061 17601.682 -22357.646 286.78253 327.66824 10920.393 1.0001551
|
|
346000 1210.3324 -3410.2788 637.73965 -4048.0185 720.38234 17585.767 -22358.547 293.88521 -1191.9673 10884.912 1.0034152
|
|
347000 1213.9373 -3398.5354 600.68997 -3999.2254 794.42239 17562.312 -22359.324 276.81187 1558.644 10353.815 1.0548852
|
|
348000 1216.5736 -3347.8366 688.20926 -4036.0459 822.18305 17497.727 -22360.464 317.14278 594.80847 10971.634 0.99548403
|
|
349000 1220.066 -3354.84 660.30894 -4015.149 764.39676 17573.783 -22358.644 304.28567 11.079833 10835.191 1.0080198
|
|
SHAKE stats (type/ave/delta/count) on step 350000
|
|
3 0.999970 4.93304e-06 1080
|
|
4 109.470 0.000408834 360
|
|
350000 1223.7122 -3394.705 646.11205 -4040.8171 744.31911 17572.226 -22361.505 297.74341 -220.78984 10853.557 1.006314
|
|
351000 1227.3808 -3287.6142 658.72737 -3946.3416 726.07738 17682.872 -22358.928 303.55684 -208.89186 10891.897 1.0027718
|
|
352000 1230.6866 -3407.2956 628.27322 -4035.5688 748.12827 17574.011 -22362.728 289.52287 51.21575 10695.628 1.021173
|
|
353000 1234.4568 -3399.2601 634.76564 -4034.0257 691.15877 17628.888 -22357.606 292.51472 -1426.3506 10831.782 1.008337
|
|
354000 1238.2524 -3372.0594 645.83305 -4017.8925 755.3964 17582.039 -22360.662 297.61484 -68.172099 10772.999 1.013839
|
|
355000 1241.7514 -3319.4074 675.33883 -3994.7462 742.06681 17617.482 -22359.442 311.21179 179.55146 10733.687 1.0175522
|
|
356000 1245.1075 -3429.6725 662.60916 -4092.2817 798.96569 17468.156 -22362.999 305.34566 -33.790555 10851.319 1.0065216
|
|
357000 1248.867 -3297.7672 666.20474 -3963.9719 757.53671 17635.291 -22362.236 307.00259 1079.4763 10669.403 1.023683
|
|
358000 1252.7032 -3357.3471 663.86186 -4021.2089 758.94423 17576.022 -22363.303 305.92293 -183.64058 10773.455 1.0137962
|
|
359000 1256.4519 -3348.162 684.72316 -4032.8851 698.43694 17621.891 -22355.609 315.5363 -1324.5976 10962.355 0.99632669
|
|
SHAKE stats (type/ave/delta/count) on step 360000
|
|
3 1.00002 4.72419e-06 1080
|
|
4 109.470 0.000582811 360
|
|
360000 1260.2267 -3327.9397 660.00225 -3987.942 806.64301 17559.914 -22361.884 304.14434 1138.4884 10854.37 1.0062386
|
|
361000 1264.0011 -3415.5868 629.50001 -4045.0869 809.65924 17504.875 -22362.992 290.0882 719.01794 10714.376 1.0193862
|
|
362000 1267.6136 -3385.3031 647.55986 -4032.8629 786.8529 17536.421 -22361.419 298.4106 607.631 10884.404 1.0034621
|
|
363000 1271.1094 -3394.8417 632.87727 -4027.719 737.83047 17589.909 -22360.672 291.64452 -645.1035 10948.278 0.99760771
|
|
364000 1274.7361 -3321.5074 660.61497 -3982.1224 761.33363 17610.483 -22358.734 304.42669 310.86253 10903.462 1.0017082
|
|
365000 1278.6322 -3361.8137 692.19292 -4054.0066 745.27499 17556.888 -22358.847 318.97854 -440.40596 10847.032 1.0069194
|
|
366000 1282.5173 -3320.4963 668.6081 -3989.1043 760.33563 17600.542 -22354.907 308.11011 483.03808 10712.051 1.0196075
|
|
367000 1286.0448 -3317.1476 655.6967 -3972.8443 750.60664 17630.052 -22358.106 302.16024 365.54794 10827.013 1.0087812
|
|
368000 1289.015 -3359.8392 636.87869 -3996.7179 799.57924 17557.901 -22358.923 293.48846 1142.7443 10631.254 1.0273564
|
|
369000 1292.7438 -3341.4131 627.699 -3969.1121 692.47569 17693.989 -22361.692 289.25825 -1008.322 10926.334 0.99961125
|
|
SHAKE stats (type/ave/delta/count) on step 370000
|
|
3 1.00000 3.84014e-06 1080
|
|
4 109.470 0.000463637 360
|
|
370000 1296.4545 -3374.0026 675.07214 -4049.0748 690.25686 17614.915 -22358.867 311.08889 -1599.6164 10821.924 1.0092555
|
|
371000 1300.1027 -3339.6045 636.53328 -3976.1378 761.77144 17618.423 -22360.701 293.32929 -9.5275011 11062.194 0.9873346
|
|
372000 1303.7901 -3419.025 630.60563 -4049.6306 787.24128 17514.02 -22355.6 290.59769 87.019513 10762.13 1.014863
|
|
373000 1307.501 -3426.4068 633.55297 -4059.9598 764.91812 17529.865 -22358.527 291.95589 63.427125 10596.795 1.0306972
|
|
374000 1311.2928 -3410.1949 642.82528 -4053.0202 748.55607 17554.353 -22360.747 296.22879 -479.95931 10830.028 1.0085003
|
|
375000 1314.8117 -3447.9566 627.80368 -4075.7603 741.01719 17542.051 -22361.983 289.30649 -623.3202 10698.054 1.0209414
|
|
376000 1318.5601 -3348.078 672.91746 -4020.9955 758.55279 17579.093 -22361.392 310.09597 223.00038 10780.763 1.0131089
|
|
377000 1322.2973 -3409.2214 621.52318 -4030.7445 803.61472 17518.943 -22358.27 286.41229 600.52446 10776.824 1.0134791
|
|
378000 1325.9441 -3278.6253 675.52729 -3954.1526 701.60256 17699.717 -22359.908 311.29863 -1028.1252 11126.097 0.98166385
|
|
379000 1329.6084 -3300.4491 695.70944 -3996.1585 728.2623 17630.339 -22358.81 320.59904 11.476324 10787.864 1.012442
|
|
SHAKE stats (type/ave/delta/count) on step 380000
|
|
3 1.00000 1.38922e-05 1080
|
|
4 109.470 0.000832017 360
|
|
380000 1333.2728 -3388.2302 634.43367 -4022.6639 727.1488 17606.26 -22359.486 292.36174 -698.5274 10777.075 1.0134556
|
|
381000 1336.9932 -3404.4679 659.78161 -4064.2495 791.59391 17498.477 -22359.96 304.04266 645.79938 10606.043 1.0297985
|
|
382000 1340.7812 -3332.5113 654.72239 -3987.2336 762.70827 17599.755 -22354.606 301.71126 -26.323779 10979.584 0.99476324
|
|
383000 1344.5503 -3337.9409 651.91945 -3989.8604 773.10355 17593.22 -22361.623 300.41959 602.89547 10856.152 1.0060735
|
|
384000 1347.7242 -3333.6394 639.58737 -3973.2268 690.51204 17689.838 -22357.967 294.73669 -1188.2375 10882.598 1.0036286
|
|
385000 1351.1574 -3388.7821 639.70505 -4028.4871 730.77586 17593.566 -22357.534 294.79092 -701.27586 10901.324 1.0019046
|
|
386000 1354.7711 -3309.6503 652.13539 -3961.7856 744.26276 17649.673 -22360.953 300.5191 277.84066 10861.409 1.0055866
|
|
387000 1358.4944 -3292.1249 676.84605 -3968.971 708.17641 17675.497 -22358.897 311.90635 -750.00422 10913.368 1.0007989
|
|
388000 1362.1587 -3388.7126 638.52012 -4027.2327 744.19606 17584.49 -22363.26 294.24487 -365.94978 10901.811 1.0018598
|
|
389000 1365.8695 -3369.5098 649.64118 -4019.1509 728.23442 17610.492 -22360.872 299.36971 -722.6128 10915.591 1.0005951
|
|
SHAKE stats (type/ave/delta/count) on step 390000
|
|
3 0.999966 4.00291e-06 1080
|
|
4 109.470 0.000349054 360
|
|
390000 1369.5844 -3390.9567 633.21243 -4024.1691 764.46619 17567.168 -22359.723 291.79897 216.86966 10755.247 1.0155124
|
|
391000 1373.2349 -3310.617 669.95903 -3980.576 739.94501 17636.184 -22359.518 308.73265 391.89661 10617.539 1.0286835
|
|
392000 1376.9594 -3297.2685 690.48807 -3987.7566 748.70526 17615.503 -22358.276 318.19291 203.26093 10792.352 1.012021
|
|
393000 1380.6565 -3319.349 681.60944 -4000.9584 709.73965 17643.704 -22360.953 314.10143 -618.87483 10686.155 1.0220782
|
|
394000 1384.379 -3354.1452 651.52152 -4005.6668 796.30745 17552.062 -22359.747 300.23622 1572.1285 10416.584 1.0485286
|
|
395000 1388.0833 -3358.9819 664.79836 -4023.7802 799.86008 17531.403 -22359.772 306.3545 1081.9963 10784.917 1.0127187
|
|
396000 1391.736 -3354.2702 666.69688 -4020.9671 784.21401 17546.747 -22357.741 307.22938 406.39085 10717.897 1.0190513
|
|
397000 1395.5183 -3304.5386 641.29132 -3945.8299 766.37704 17642.684 -22358.209 295.52191 1345.0285 10673.462 1.0232937
|
|
398000 1399.2281 -3394.2398 635.98841 -4030.2282 766.9569 17557.953 -22359.713 293.0782 -233.62424 10878.486 1.0040079
|
|
399000 1402.7852 -3369.1549 639.31663 -4008.4716 770.02457 17577.198 -22360.066 294.61192 11.203012 11128.327 0.98146707
|
|
SHAKE stats (type/ave/delta/count) on step 400000
|
|
3 1.00001 4.20312e-06 1080
|
|
4 109.470 0.000350511 360
|
|
400000 1405.8989 -3359.5337 649.88652 -4009.4202 703.36437 17644.279 -22361.909 299.48277 -918.17582 10795.967 1.0116821
|
|
401000 1409.6274 -3355.4712 632.14791 -3987.6191 823.71014 17541.455 -22357.816 291.30841 983.60599 11003.778 0.99257612
|
|
402000 1413.2972 -3358.456 675.32553 -4033.7816 772.21732 17547.979 -22359.516 311.20566 670.8581 10633.737 1.0271165
|
|
403000 1417.069 -3319.9696 675.63184 -3995.6014 781.47808 17571.566 -22354.899 311.34681 904.01528 10751.452 1.0158708
|
|
404000 1420.9838 -3374.7191 646.78338 -4021.5025 719.40099 17616.106 -22360.823 298.05278 -565.80952 10740.224 1.0169328
|
|
405000 1424.7272 -3399.7014 648.86499 -4048.5664 828.21716 17478.727 -22358.814 299.01203 1197.2322 10737.456 1.017195
|
|
406000 1428.4925 -3385.5236 632.38654 -4017.9101 731.55362 17603.019 -22357.408 291.41838 -684.4984 10834.204 1.0081116
|
|
407000 1432.2326 -3277.3563 677.93308 -3955.2894 706.95648 17692.33 -22359.028 312.40728 -695.97484 11056.736 0.98782197
|
|
408000 1435.9353 -3367.8734 663.78549 -4031.6589 779.43147 17542.855 -22358.02 305.88774 22.60569 10976.266 0.99506394
|
|
409000 1439.6738 -3333.6885 661.1946 -3994.8831 759.37085 17602.035 -22360.193 304.6938 312.71843 10930.234 0.99925458
|
|
SHAKE stats (type/ave/delta/count) on step 410000
|
|
3 1.00004 1.07103e-05 1080
|
|
4 109.470 0.000795509 360
|
|
410000 1443.0183 -3337.7433 664.83661 -4002.5799 707.44108 17645.194 -22359.37 306.37212 -561.47951 10725.331 1.018345
|
|
411000 1446.6991 -3388.6561 661.61306 -4050.2691 782.94745 17524.997 -22362.228 304.88663 562.05584 10895.066 1.0024801
|
|
412000 1450.3884 -3382.1659 658.10075 -4040.2666 794.60548 17518.567 -22359.208 303.26808 140.00523 10889.046 1.0030343
|
|
413000 1454.0497 -3375.1463 620.41148 -3995.5578 695.5319 17663.29 -22359.29 285.89999 -1420.7695 10839.266 1.0076408
|
|
414000 1457.8296 -3352.1275 677.03996 -4029.1675 683.67555 17646.072 -22362.278 311.99571 -1108.5655 10657.055 1.0248691
|
|
415000 1461.5571 -3355.0248 640.72155 -3995.7463 782.07081 17579.069 -22360.238 295.25934 817.74705 10776.825 1.0134791
|
|
416000 1465.0039 -3299.6307 718.55495 -4018.1856 739.00537 17599.167 -22359.821 331.12678 -408.28056 10974.076 0.99526254
|
|
417000 1468.1 -3377.6096 672.15282 -4049.7625 822.00518 17485.41 -22359.973 309.7436 1035.4767 10794.879 1.0117841
|
|
418000 1471.5714 -3422.5434 652.55582 -4075.0992 743.13484 17540.668 -22361.378 300.71285 -382.93539 10566.122 1.0336892
|
|
419000 1475.3069 -3336.923 620.88175 -3957.8048 693.94454 17702.198 -22357.759 286.1167 -1120.1568 10955.61 0.99694009
|
|
SHAKE stats (type/ave/delta/count) on step 420000
|
|
3 1.00006 6.21551e-06 1080
|
|
4 109.470 0.000594085 360
|
|
420000 1479.0152 -3297.7118 681.23817 -3978.95 789.69351 17588.972 -22360.809 313.93034 749.97349 10863.739 1.0053709
|
|
421000 1482.6872 -3335.0739 649.68125 -3984.7551 732.40947 17640.78 -22359.942 299.38818 -123.85289 10911.766 1.0009458
|
|
422000 1486.3826 -3290.8576 710.15499 -4001.0126 751.29873 17605.116 -22359.305 327.25588 -287.86306 11041.133 0.98921795
|
|
423000 1489.9787 -3362.7504 645.68446 -4008.4349 729.9992 17619.145 -22360.754 297.54637 -538.69403 11020.124 0.99110383
|
|
424000 1493.733 -3323.3384 678.34737 -4001.6858 729.19577 17617.619 -22352.183 312.5982 -501.51374 10911.953 1.0009287
|
|
425000 1497.4591 -3305.1772 699.25299 -4004.4302 773.63344 17579.422 -22360.717 322.23199 559.88135 10916.658 1.0004973
|
|
426000 1501.0828 -3347.0156 629.87635 -3976.892 733.25772 17644.562 -22357.984 290.26163 -335.35905 10912.512 1.0008774
|
|
427000 1504.4725 -3366.2701 649.9709 -4016.241 745.57986 17595.625 -22359.225 299.52166 -124.24942 10816.39 1.0097719
|
|
428000 1507.5341 -3343.0768 644.64614 -3987.7229 743.87804 17623.728 -22358.935 297.06788 375.55574 10729.373 1.0179613
|
|
429000 1511.2095 -3307.9638 624.43339 -3932.3972 775.51938 17648.399 -22359.807 287.75338 641.32661 11020.242 0.99109318
|
|
SHAKE stats (type/ave/delta/count) on step 430000
|
|
3 1.00005 1.73951e-05 1080
|
|
4 109.470 0.00203123 360
|
|
430000 1514.9167 -3318.047 681.53516 -3999.5821 751.55978 17604.977 -22358.5 314.0672 129.28592 10749.423 1.0160626
|
|
431000 1518.4775 -3308.6497 700.49387 -4009.1436 753.69713 17594.079 -22359.802 322.80382 466.52898 10764.252 1.0146628
|
|
432000 1522.1853 -3319.3963 658.06739 -3977.4637 731.61762 17648.488 -22360.567 303.25271 -506.152 10894.796 1.002505
|
|
433000 1525.8638 -3290.1502 679.79403 -3969.9442 717.61146 17670.291 -22362.336 313.26485 -416.69464 10932.386 0.99905794
|
|
434000 1529.7545 -3318.6452 658.07981 -3976.725 748.61142 17628.977 -22360.594 303.25843 -112.12157 10984.882 0.9942835
|
|
435000 1533.5893 -3405.4558 631.03721 -4036.493 741.39977 17579.08 -22360.434 290.79657 -505.13131 10976.668 0.99502752
|
|
436000 1537.3175 -3405.579 630.84697 -4036.4259 796.0291 17523.419 -22357.929 290.70891 51.229966 11045.844 0.98879608
|
|
437000 1541.0047 -3325.628 679.44845 -4005.0764 771.09343 17579.845 -22360.23 313.1056 465.42758 10834.698 1.0080657
|
|
438000 1544.6907 -3302.54 665.8345 -3968.3745 743.48817 17644.808 -22360.538 306.83197 157.63329 10778.079 1.0133612
|
|
439000 1548.4296 -3295.8822 694.12622 -3990.0084 788.55755 17579.486 -22360.626 319.86945 1166.3311 10722.995 1.0185668
|
|
SHAKE stats (type/ave/delta/count) on step 440000
|
|
3 0.999994 7.64334e-06 1080
|
|
4 109.470 0.000521625 360
|
|
440000 1552.2868 -3381.9131 654.01558 -4035.9287 767.88875 17554.756 -22361.455 301.38554 -29.996074 10916.144 1.0005444
|
|
441000 1555.0167 -3305.8072 632.52511 -3938.3323 747.72323 17669.36 -22359.501 291.48223 109.03494 10966.23 0.99597465
|
|
442000 1558.7122 -3303.7364 667.11564 -3970.8521 703.94034 17682.899 -22361.298 307.42235 -534.04765 10790.526 1.0121922
|
|
443000 1562.4075 -3319.8085 669.07911 -3988.8876 773.34743 17594.542 -22360.216 308.32717 107.32212 11007.345 0.9922544
|
|
444000 1566.065 -3367.7355 644.81338 -4012.5489 787.89988 17555.603 -22359.273 297.14495 649.80933 10809.069 1.0104559
|
|
445000 1569.8139 -3392.2348 656.98534 -4049.2201 752.66635 17555.517 -22359.966 302.75408 -324.48838 10813.445 1.0100469
|
|
446000 1573.4198 -3453.1577 623.74315 -4076.9009 750.93251 17531.527 -22361.51 287.4353 -479.30687 10714.141 1.0194085
|
|
447000 1576.7646 -3344.6891 637.42389 -3982.1129 754.13439 17620.41 -22359.482 293.7397 -78.088762 11145.152 0.97998541
|
|
448000 1580.4367 -3362.7768 656.07241 -4018.8492 735.50873 17601.817 -22358.465 302.33337 -809.04002 11051.434 0.98829587
|
|
449000 1584.0357 -3380.5318 645.59792 -4026.1298 764.44342 17567.831 -22361.053 297.50649 328.63379 10751.366 1.015879
|
|
SHAKE stats (type/ave/delta/count) on step 450000
|
|
3 0.999927 1.43313e-05 1080
|
|
4 109.470 0.00127493 360
|
|
450000 1587.2656 -3340.4951 668.66163 -4009.1567 765.24735 17579.026 -22357.465 308.13478 192.9121 10678.956 1.0227673
|
|
451000 1590.6959 -3354.2507 670.29656 -4024.5472 782.33099 17552.344 -22361.717 308.88819 856.82624 10675.149 1.0231321
|
|
452000 1594.2556 -3395.227 627.33211 -4022.5591 748.45763 17587.759 -22362.813 289.08918 148.70018 10511.375 1.0390731
|
|
453000 1597.935 -3351.6682 648.60424 -4000.2724 724.35234 17631.578 -22361.612 298.89187 -173.72573 10696.783 1.0210628
|
|
454000 1601.6662 -3388.8101 618.02396 -4006.834 712.71775 17635.653 -22360.044 284.79977 -1286.5317 10864.333 1.0053159
|
|
455000 1605.3756 -3356.2262 621.34641 -3977.5726 785.68734 17590.344 -22356.799 286.33083 634.72804 10873.672 1.0044525
|
|
456000 1609.0963 -3351.9838 636.60086 -3988.5847 745.77759 17620.497 -22357.907 293.36043 -138.18232 10947.118 0.99771345
|
|
457000 1612.83 -3347.1743 646.54784 -3993.7221 793.20819 17570.465 -22360.826 297.94423 576.67608 10976.079 0.99508092
|
|
458000 1616.5422 -3307.8645 645.32704 -3953.1915 751.95001 17642.458 -22353.313 297.38166 436.66728 10947.76 0.99765491
|
|
459000 1620.135 -3379.2519 625.7241 -4004.976 739.25114 17608.17 -22357.163 288.34817 -317.35607 10734.447 1.0174801
|
|
SHAKE stats (type/ave/delta/count) on step 460000
|
|
3 1.00010 8.06119e-06 1080
|
|
4 109.470 0.00103366 360
|
|
460000 1624.0457 -3386.4002 639.41057 -4025.8108 744.94789 17587.793 -22361.495 294.65521 -95.281292 10817.469 1.0096712
|
|
461000 1627.7099 -3314.7271 676.40994 -3991.137 779.76799 17583.261 -22357.364 311.70538 1212.823 10556.535 1.034628
|
|
462000 1631.4394 -3327.2398 653.11512 -3980.3549 782.99342 17592.236 -22358.236 300.97059 1339.9596 10544.503 1.0358086
|
|
463000 1635.077 -3375.6675 661.25478 -4036.9223 798.68952 17522.564 -22361.327 304.72153 1357.9608 10584.441 1.0319002
|
|
464000 1638.721 -3329.7926 646.15144 -3975.944 800.75799 17579.813 -22360.166 297.76156 667.8739 10949.797 0.99746932
|
|
465000 1642.3212 -3352.7222 661.37065 -4014.0929 782.83785 17558.072 -22358.254 304.77493 282.32145 11084.245 0.98537043
|
|
466000 1646.0195 -3364.8917 615.88226 -3980.774 708.72175 17666.368 -22359.642 283.81283 -1552.9833 11383.951 0.95942844
|
|
467000 1649.7457 -3330.5564 649.37534 -3979.9317 752.54682 17621.202 -22358.678 299.24721 240.94946 10839.253 1.007642
|
|
468000 1653.4443 -3365.0825 637.88927 -4002.9718 769.17305 17582.671 -22359.861 293.95417 262.51764 10745.747 1.0164102
|
|
469000 1657.1821 -3387.7195 650.56483 -4038.2843 715.77862 17600.197 -22358.077 299.79535 -1305.0237 10934.69 0.99884743
|
|
SHAKE stats (type/ave/delta/count) on step 470000
|
|
3 1.00001 4.38689e-06 1080
|
|
4 109.470 0.000400934 360
|
|
470000 1660.8099 -3343.0344 637.89246 -3980.9268 745.13733 17630.638 -22360.424 293.95563 420.39617 10715.771 1.0192535
|
|
471000 1664.5407 -3299.8838 656.68257 -3956.5664 722.3837 17675.936 -22359.859 302.61455 -249.97678 10878.199 1.0040345
|
|
472000 1668.2221 -3380.0825 635.30396 -4015.3865 702.22385 17636.666 -22356.763 292.76279 -1004.724 10818.838 1.0095434
|
|
473000 1671.8666 -3386.2306 606.86384 -3993.0944 748.77598 17615.172 -22360.297 279.65693 -301.9475 11072.055 0.98645521
|
|
474000 1675.497 -3382.5807 618.74449 -4001.3252 837.12179 17520.362 -22361.248 285.13181 1625.6456 10954.916 0.99700329
|
|
475000 1679.1341 -3428.1706 637.85995 -4066.0306 830.08573 17459.208 -22360.863 293.94065 855.29887 11034.43 0.98981887
|
|
476000 1682.7151 -3424.5505 654.22707 -4078.7776 828.06712 17450.333 -22361.118 301.483 667.9678 10938.425 0.99850639
|
|
477000 1685.5296 -3378.8536 670.19091 -4049.0445 754.33172 17552.858 -22361.549 308.83951 -316.14519 10868.553 1.0049256
|
|
478000 1688.5633 -3369.244 673.73353 -4042.9776 753.75728 17558.348 -22359.242 310.47203 -397.80357 10929.803 0.99929406
|
|
479000 1692.3179 -3381.9068 647.25569 -4029.1625 746.36922 17576.75 -22357.424 298.27043 -121.52742 10712.041 1.0196084
|
|
SHAKE stats (type/ave/delta/count) on step 480000
|
|
3 1.00005 3.82080e-06 1080
|
|
4 109.470 0.000393474 360
|
|
480000 1696.0335 -3342.1732 656.26238 -3998.4356 743.46194 17617.175 -22362.663 302.42092 148.14078 10739.837 1.0169695
|
|
481000 1699.7779 -3363.7094 671.08369 -4034.7931 769.1033 17553.912 -22360.967 309.25092 199.97573 10830.132 1.0084906
|
|
482000 1702.4983 -3445.3799 638.28805 -4083.6679 815.39306 17458.385 -22360.673 294.13793 618.65758 10691.47 1.0215702
|
|
483000 1706.2163 -3329.7663 668.04493 -3997.8113 758.76349 17599.058 -22360.671 307.85059 262.6979 10699.328 1.0208199
|
|
484000 1709.8447 -3364.4607 641.85498 -4006.3157 758.57615 17591.951 -22359.7 295.78166 507.85892 10625.944 1.0278698
|
|
485000 1713.5842 -3318.6061 660.94339 -3979.5495 772.97414 17605.295 -22361.826 304.57804 755.20972 10708.537 1.019942
|
|
486000 1717.4372 -3353.0321 678.73262 -4031.7648 773.20412 17552.718 -22360.183 312.77573 508.03752 10603.48 1.0300474
|
|
487000 1721.1298 -3357.5085 658.65555 -4016.164 747.04916 17595.052 -22361.26 303.52375 55.505412 10793.473 1.0119159
|
|
488000 1724.7837 -3351.2401 639.84512 -3991.0852 771.53392 17592.117 -22358.696 294.85547 401.28734 10879.114 1.00395
|
|
489000 1728.4832 -3373.4271 596.03983 -3969.467 796.1425 17590.246 -22358.885 274.66897 839.48922 10915.562 1.0005978
|
|
SHAKE stats (type/ave/delta/count) on step 490000
|
|
3 0.999861 6.23127e-06 1080
|
|
4 109.470 0.000502104 360
|
|
490000 1732.1708 -3397.1454 648.08029 -4045.2257 724.06293 17586.722 -22359.848 298.65042 -1074.9061 10973.062 0.99535449
|
|
491000 1735.8659 -3368.6083 643.9512 -4012.5595 715.71358 17625.938 -22357.08 296.74764 -868.04427 11049.65 0.98845545
|
|
492000 1739.4685 -3346.7122 671.05051 -4017.7627 752.50126 17581.587 -22355.988 309.23563 -336.48875 10931.017 0.99918308
|
|
493000 1743.2102 -3385.1294 624.74625 -4009.8756 724.34624 17622.012 -22359.101 287.89755 -474.43111 10702.337 1.0205329
|
|
494000 1746.8867 -3361.285 664.03473 -4025.3197 804.24147 17529.776 -22361.674 306.0026 1786.3188 10379.575 1.0522673
|
|
495000 1750.6918 -3379.7129 634.38429 -4014.0972 765.23265 17578.873 -22362.407 292.33899 -183.92129 10913.822 1.0007573
|
|
496000 1754.4089 -3344.0955 668.84368 -4012.9392 771.59993 17573.416 -22359.684 308.21867 337.42818 10878.901 1.0039697
|
|
497000 1758.2169 -3316.168 646.18157 -3962.3495 698.97648 17695.335 -22359.708 297.77545 -814.79486 10939.151 0.99844012
|
|
498000 1761.8871 -3363.0834 667.44504 -4030.5284 733.67098 17595.644 -22362.444 307.57415 -153.20983 10723.964 1.0184748
|
|
499000 1765.5815 -3319.657 662.55476 -3982.2117 786.92118 17580.582 -22354.011 305.32059 808.714 10911.148 1.0010025
|
|
SHAKE stats (type/ave/delta/count) on step 500000
|
|
3 1.00010 3.99787e-06 1080
|
|
4 109.470 0.000411012 360
|
|
500000 1769.2594 -3372.6604 650.54503 -4023.2054 773.53406 17559.64 -22358.402 299.78623 -341.66475 11255.189 0.97040456
|
|
Loop time of 1769.26 on 12 procs for 500000 steps with 1089 atoms
|
|
|
|
Performance: 48.834 ns/day, 0.491 hours/ns, 282.604 timesteps/s
|
|
93.3% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 626.96 | 675.35 | 732.52 | 104.4 | 38.17
|
|
Bond | 0.41163 | 0.79848 | 1.2905 | 31.1 | 0.05
|
|
Kspace | 452.16 | 513.95 | 564.29 | 130.3 | 29.05
|
|
Neigh | 104.04 | 104.28 | 104.52 | 1.3 | 5.89
|
|
Comm | 154.72 | 184.65 | 233.03 | 229.9 | 10.44
|
|
Output | 0.089768 | 0.098066 | 0.098956 | 0.8 | 0.01
|
|
Modify | 188.26 | 259.51 | 296.05 | 276.9 | 14.67
|
|
Other | | 30.62 | | | 1.73
|
|
|
|
Nlocal: 90.7500 ave 99 max 76 min
|
|
Histogram: 1 1 0 0 0 1 4 2 1 2
|
|
Nghost: 3716.00 ave 3750 max 3667 min
|
|
Histogram: 1 0 0 1 1 2 3 3 0 1
|
|
Neighs: 31364.8 ave 36289 max 27059 min
|
|
Histogram: 2 0 0 2 2 3 2 0 0 1
|
|
|
|
Total # of neighbors = 376377
|
|
Ave neighs/atom = 345.61708
|
|
Ave special neighs/atom = 2.0495868
|
|
Neighbor list builds = 41293
|
|
Dangerous builds = 6761
|
|
|
|
# write_restart restart.*.lmp
|
|
write_data data.*.lmp
|
|
System init for write_data ...
|
|
PPPM initialization ...
|
|
using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
|
|
G vector (1/distance) = 0.30686501
|
|
grid = 20 20 20
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0026750428
|
|
estimated relative force accuracy = 8.0558119e-06
|
|
using double precision FFTW3
|
|
3d grid and FFT values/proc = 4046 800
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 12
|
|
ghost atom cutoff = 12
|
|
binsize = 6, bins = 4 4 4
|
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
|
(1) pair lj/cut/coul/long, perpetual, skip from (3)
|
|
attributes: half, newton on
|
|
pair build: skip
|
|
stencil: none
|
|
bin: none
|
|
(2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
|
|
attributes: half, newton on
|
|
pair build: skip
|
|
stencil: none
|
|
bin: none
|
|
(3) neighbor class addition, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Total wall time: 0:42:49
|