1191 lines
124 KiB
Plaintext
1191 lines
124 KiB
Plaintext
LAMMPS (29 Oct 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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# created by fftool
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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read_data data.1.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 = 0.016 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 # CF-C CF-C
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pair_coeff 1 2 none # CF-C HD-
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pair_coeff 1 3 none # CF-C F-D
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pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
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pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
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pair_coeff 2 2 none # HD- HD-
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pair_coeff 2 3 none # HD- F-D
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pair_coeff 2 4 lj/cut/coul/long/soft 0.0000 1.5811 0.0 # HD- Hw
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pair_coeff 2 5 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
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pair_coeff 3 3 none # F-D F-D
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pair_coeff 3 4 lj/cut/coul/long/soft 0.0000 1.7176 1.0 # F-D Hw
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pair_coeff 3 5 lj/cut/coul/long/soft 0.0908 3.0559 1.0 # F-D 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) = 0.30693002
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grid = 24 24 24
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0020328676
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estimated relative force accuracy = 6.1219205e-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 2.00000 1.80042e-05 1080
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4 328.410 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 0 780.01261 972.9364 -192.9238 -201.60296 22007.591 -21999.1 448.35165 1616.5365 19438.038 0.56189244
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1000 3.3748651 -3238.2101 662.30998 -3900.5201 737.82545 17679.32 -22318.527 305.20779 -6.1174519 11694.312 0.93396578
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2000 6.3765166 -3304.0117 702.69843 -4006.7101 759.97505 17558.646 -22326.002 323.81973 263.09143 10954.372 0.99705279
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3000 9.5515233 -3374.3105 645.61122 -4019.9217 794.90163 17506.156 -22322.4 297.51262 594.37679 11019.107 0.9911953
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4000 12.958468 -3307.504 654.07095 -3961.575 746.46522 17612.789 -22323.459 301.41106 110.01443 11087.214 0.98510653
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5000 16.813279 -3434.1524 650.2412 -4084.3936 766.73215 17473.668 -22328.042 299.64622 -1.7739979 10732.507 1.0176641
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6000 21.010615 -3439.4762 640.45979 -4079.9359 767.52405 17477.339 -22325.67 295.13872 -154.02577 10730.068 1.0178954
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7000 25.134978 -3388.8767 667.10821 -4055.9849 772.91969 17493.63 -22328.04 307.41893 341.4326 10687.358 1.0219632
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8000 29.241824 -3334.37 658.31793 -3992.6879 709.12852 17619.664 -22324.781 303.36816 -434.38827 10879.048 1.0039561
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9000 33.364405 -3304.4335 678.70996 -3983.1434 735.09959 17601.804 -22321.575 312.76529 -336.74336 11005.452 0.99242513
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SHAKE stats (type/ave/delta/count) on step 10000
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3 1.99998 3.56761e-06 1080
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4 328.410 0.000352385 360
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10000 37.461728 -3383.5611 641.53744 -4025.0985 716.5926 17581.337 -22326.478 295.63532 -782.08747 10862.615 1.0054749
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11000 41.513091 -3424.1746 642.91395 -4067.0886 782.36209 17478.651 -22330.169 296.26965 350.91193 10726.93 1.0181931
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12000 45.47721 -3425.9696 642.46904 -4068.4387 797.17786 17458.658 -22326.536 296.06463 552.98799 10814.186 1.0099777
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13000 49.035638 -3348.7011 637.57839 -3986.2794 644.56168 17692.915 -22325.724 293.8109 -1936.3808 11072.183 0.98644381
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14000 53.060766 -3315.5888 646.19172 -3961.7806 725.82424 17637.109 -22326.812 297.78013 -226.61351 10817.842 1.0096364
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15000 57.362533 -3336.2662 673.24044 -4009.5066 773.06522 17543.101 -22328.568 310.2448 444.81472 10869.684 1.004821
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16000 61.146961 -3316.9386 675.80128 -3992.7399 779.98631 17546.844 -22323.883 311.4249 1018.2382 10811.628 1.0102167
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17000 63.859432 -3353.077 668.7257 -4021.8027 738.465 17566.455 -22329.111 308.16431 -113.47555 10910.326 1.001078
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18000 67.801168 -3415.5681 651.27071 -4066.8388 789.03425 17468.76 -22327.044 300.12064 430.7433 10685.11 1.0221782
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19000 71.324 -3378.5007 650.90222 -4029.4029 840.23525 17453.446 -22324.497 299.95083 1692.7012 10720.345 1.0188186
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SHAKE stats (type/ave/delta/count) on step 20000
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3 2.00002 5.70003e-06 1080
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4 328.410 0.000653381 360
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20000 73.938984 -3359.2107 688.23756 -4047.4483 743.45106 17532.631 -22326.125 317.15582 -141.38396 10929.69 0.99930437
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21000 77.967393 -3408.9183 666.14016 -4075.0585 828.24037 17421.652 -22326.71 306.97283 1230.0805 10763.923 1.0146939
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22000 81.145923 -3414.9048 635.17582 -4050.0806 770.07947 17505.332 -22327.462 292.70374 -45.793127 10997.983 0.99309911
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23000 85.42702 -3346.7918 652.79995 -3999.5918 743.22428 17577.075 -22321.208 300.82535 -378.80955 11160.48 0.97863955
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24000 89.437582 -3426.034 619.67131 -4045.7053 748.18153 17531.04 -22327.12 285.55891 -600.65298 11128.807 0.98142474
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25000 93.15213 -3372.6532 660.66379 -4033.317 767.13954 17526.142 -22327.746 304.44919 571.54195 10637.49 1.0267542
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26000 96.270675 -3318.5849 681.64914 -4000.234 708.36696 17613.811 -22324.644 314.11973 -1187.9068 11132.007 0.98114263
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27000 100.49684 -3400.1088 627.22946 -4027.3383 779.5918 17518.335 -22327.02 289.04188 278.45582 10923.017 0.99991486
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28000 104.76967 -3310.6052 667.27033 -3977.8755 709.47794 17634.653 -22324.081 307.49364 41.070834 10634.506 1.0270422
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29000 109.15286 -3314.9985 661.79639 -3976.7949 697.25309 17649.843 -22325.811 304.97112 -456.2515 10713.303 1.0194883
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SHAKE stats (type/ave/delta/count) on step 30000
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3 2.00009 6.44373e-06 1080
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4 328.410 0.000530450 360
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30000 113.52961 -3376.8956 643.78209 -4020.6777 766.44737 17535.455 -22325.354 296.66971 -309.11752 11173.895 0.97746457
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31000 117.8463 -3324.2198 664.76268 -3988.9825 767.89705 17562.477 -22321.816 306.33805 359.4652 11005.535 0.99241764
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32000 122.0696 -3336.573 651.73273 -3988.3058 769.4278 17564.976 -22325.328 300.33355 763.51689 10907.178 1.0013669
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33000 126.31106 -3437.4836 623.27014 -4060.7538 798.93422 17464.296 -22325.613 287.21733 496.60721 11032.621 0.98998118
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34000 130.53901 -3350.8158 654.34061 -4005.1564 739.8574 17579.667 -22327.983 301.53532 -125.01845 10834.847 1.0080518
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35000 134.7759 -3406.9659 614.40412 -4021.37 765.22145 17534.982 -22325.005 283.13166 -30.941657 10893.685 1.0026072
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36000 139.03564 -3286.4339 663.47121 -3949.9051 777.51832 17595.992 -22325.139 305.74291 931.75589 11008.393 0.99215993
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37000 143.28801 -3346.088 679.32354 -4025.4115 757.07491 17538.464 -22324.82 313.04803 42.674295 10905.669 1.0015054
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38000 147.46999 -3314.6663 655.68982 -3970.3561 731.9532 17620.281 -22325.62 302.15707 -373.73242 10983.297 0.99442695
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39000 151.68189 -3318.3888 645.17019 -3963.5589 766.52306 17590.04 -22323.757 297.30938 563.2502 10977.283 0.99497181
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SHAKE stats (type/ave/delta/count) on step 40000
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3 1.99996 3.62102e-06 1080
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4 328.410 0.000363210 360
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40000 155.50767 -3375.9751 656.81075 -4032.7858 711.05526 17578.335 -22325.646 302.67362 -1109.7927 11082.39 0.9855353
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41000 159.58494 -3380.1707 634.4329 -4014.6036 689.05915 17624.008 -22330.44 292.36139 -1419.0977 10981.512 0.9945886
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42000 163.845 -3344.9777 672.24266 -4017.2204 781.88986 17524.129 -22327.583 309.785 653.18728 10697.875 1.0209586
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43000 168.0498 -3386.2119 629.5807 -4015.7926 713.96606 17591.362 -22325.613 290.12538 -1225.9946 11139.129 0.98051531
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44000 172.25325 -3403.0467 646.26288 -4049.3095 762.19282 17508.654 -22324.276 297.81292 -630.92901 11077.902 0.98593463
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45000 176.44895 -3352.172 639.20257 -3991.3745 771.24515 17557.676 -22323.626 294.55936 82.000581 11115.918 0.98256272
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46000 180.58733 -3410.0451 650.49139 -4060.5365 767.08986 17497.061 -22328.006 299.76151 61.38878 10899.195 1.0021003
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47000 184.80002 -3412.5807 641.25659 -4053.8373 729.75303 17538.526 -22326.061 295.5059 -683.41025 10779.165 1.0132591
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48000 189.04841 -3349.6391 646.98693 -3996.626 768.54065 17555.345 -22323.644 298.14658 146.73604 10989.277 0.99388582
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49000 193.21165 -3375.7572 640.30065 -4016.0579 763.51182 17543.579 -22327.459 295.06538 203.28754 10862.861 1.0054522
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SHAKE stats (type/ave/delta/count) on step 50000
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3 1.99973 6.79540e-06 1080
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4 328.410 0.000513632 360
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50000 197.38016 -3303.6544 670.27206 -3973.9264 744.94096 17597.229 -22323.516 308.8769 188.89875 11136.529 0.98074421
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51000 201.49483 -3363.2585 649.53584 -4012.7944 791.9236 17518.445 -22326.531 299.32117 366.47573 11079.629 0.98578093
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52000 205.65938 -3350.6411 639.33946 -3989.9805 821.98346 17506.457 -22324.663 294.62245 1172.9055 10952.087 0.99726076
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53000 208.61255 -3359.5954 649.0501 -4008.6455 740.34417 17573.83 -22327.786 299.09733 -139.98759 10999.322 0.9929782
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54000 211.22055 -3345.2439 656.5326 -4001.7765 774.59155 17546.602 -22327.643 302.54544 884.90275 10817.24 1.0096925
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55000 215.29784 -3345.5557 647.88436 -3993.4401 804.92832 17519.967 -22321.674 298.56013 1244.0601 10900.081 1.0020189
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56000 219.38463 -3345.7385 649.78633 -3995.5248 717.96856 17606.198 -22325.881 299.43661 -462.96416 10751.113 1.0159029
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57000 223.46966 -3373.2494 654.02773 -4027.2771 779.64657 17514.446 -22324.79 301.39114 729.45613 10631.082 1.027373
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58000 227.2335 -3361.3272 646.85897 -4008.1861 713.98203 17596.808 -22324.476 298.08761 -1111.6524 11107.982 0.98326469
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59000 229.81165 -3343.8911 661.10712 -4004.9982 736.55332 17578.403 -22323.113 304.65349 -405.71238 10935.961 0.99873136
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SHAKE stats (type/ave/delta/count) on step 60000
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3 2.00015 4.01750e-06 1080
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4 328.410 0.000411877 360
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60000 233.74157 -3365.2249 647.20777 -4012.4327 745.08027 17565.763 -22326.839 298.24835 -169.46838 10839.119 1.0076545
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|
61000 237.85884 -3357.0879 639.47249 -3996.5604 761.22767 17564.938 -22327.218 294.68375 597.99272 10735.85 1.0173472
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|
62000 241.94557 -3413.8474 670.98457 -4084.832 725.33503 17516.306 -22328.634 309.20524 -787.40023 10849.12 1.0067256
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|
63000 246.00246 -3378.1956 677.39911 -4055.5947 772.5968 17492.947 -22323.307 312.16121 -95.92358 11020.071 0.99110858
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|
64000 250.07547 -3423.8046 634.96814 -4058.7728 818.11973 17442.741 -22322.437 292.60804 1574.2993 10650.839 1.0254672
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|
65000 254.17797 -3352.0484 659.06689 -4011.1152 766.86168 17536.262 -22320.639 303.7133 24.600212 11034.761 0.98978913
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|
66000 257.75604 -3371.6576 636.20269 -4007.8603 714.29714 17596.194 -22323.812 293.17695 -607.4112 10892.438 1.002722
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|
67000 260.42981 -3368.2086 632.29032 -4000.4989 739.82203 17580.621 -22325.151 291.37404 -43.913796 10854.143 1.0062597
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|
68000 264.51545 -3390.776 648.1381 -4038.9141 756.64939 17524.624 -22326.386 298.67706 -40.541462 10784.262 1.0127802
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|
69000 268.66351 -3325.1559 660.23751 -3985.3934 717.36445 17615.538 -22322.938 304.25275 -647.90019 10962.86 0.9962808
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SHAKE stats (type/ave/delta/count) on step 70000
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|
3 1.99998 4.86195e-06 1080
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|
4 328.410 0.000435116 360
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|
70000 272.6284 -3347.7257 673.25118 -4020.9768 714.44352 17588.8 -22326.774 310.24975 -133.73312 10487.777 1.041411
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|
71000 276.84147 -3329.5281 658.60855 -3988.1366 724.6079 17605.461 -22322.65 303.50209 155.40578 10718.012 1.0190404
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|
72000 280.969 -3417.1024 643.32587 -4060.4283 754.36305 17505.383 -22322.973 296.45948 -264.75708 10880.676 1.0038059
|
|
73000 285.1866 -3285.3607 658.12473 -3943.4854 739.09254 17640.758 -22326.573 303.27913 569.6224 10770.717 1.0140538
|
|
74000 289.40271 -3351.6864 673.47448 -4025.1609 743.20067 17557.329 -22329.215 310.35266 -332.16929 10934.072 0.99890388
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|
75000 293.60014 -3307.2817 688.77432 -3996.056 733.60808 17593.527 -22326.531 317.40317 -40.026207 10875.625 1.0042721
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|
76000 297.69007 -3348.8462 654.35229 -4003.1985 721.00401 17602.437 -22328.719 301.54071 -925.12422 11127.662 0.98152574
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|
77000 301.8396 -3411.5855 633.00169 -4044.5872 781.90593 17497.609 -22328.408 291.70185 453.85343 10879.986 1.0038696
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78000 306.02273 -3340.9671 633.71175 -3974.6789 777.55608 17566.748 -22322.717 292.02907 623.85097 10971.102 0.99553234
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|
79000 309.52232 -3362.9947 663.88896 -4026.8837 737.91772 17556.474 -22324.889 305.93543 -636.90047 11032.455 0.98999604
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SHAKE stats (type/ave/delta/count) on step 80000
|
|
3 1.99989 5.22208e-06 1080
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|
4 328.410 0.000398815 360
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|
80000 313.60261 -3402.5659 636.52588 -4039.0918 755.39665 17524.99 -22325.564 293.32588 -159.53409 10893.997 1.0025785
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|
81000 317.50424 -3424.5741 631.67886 -4056.253 757.58918 17510.774 -22327.782 291.09226 -199.24648 10820.511 1.0093873
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|
82000 321.76717 -3355.3524 658.2662 -4013.6186 751.50402 17556.428 -22325.91 303.34433 -0.77497049 10784.231 1.0127831
|
|
83000 326.02615 -3361.5219 664.69479 -4026.2166 742.24674 17554.012 -22325.62 306.30677 -323.75272 10919.716 1.0002172
|
|
84000 330.1963 -3428.7816 649.58711 -4078.3687 817.50372 17429.896 -22329.017 299.3448 1478.712 10659.455 1.0246384
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|
85000 334.35244 -3342.4219 657.50074 -3999.9226 788.51834 17529.625 -22322.385 302.99158 658.43758 10838.843 1.0076801
|
|
86000 338.46346 -3373.0934 655.42969 -4028.5231 791.53121 17502.754 -22326.347 302.03719 527.25162 10827.817 1.0087062
|
|
87000 342.66722 -3335.6934 640.61131 -3976.3047 740.07716 17604.563 -22325.114 295.20854 66.754647 10985.649 0.9942141
|
|
88000 346.65575 -3395.1675 611.84697 -4007.0145 780.56084 17536.343 -22326.828 281.95327 1096.2518 10720.148 1.0188373
|
|
89000 350.78003 -3356.3678 688.73872 -4045.1065 778.103 17500.798 -22326.762 317.38677 460.05316 10849.575 1.0066834
|
|
SHAKE stats (type/ave/delta/count) on step 90000
|
|
3 2.00007 5.26898e-06 1080
|
|
4 328.410 0.000442782 360
|
|
90000 354.98424 -3360.9697 631.50021 -3992.4699 717.36244 17610.705 -22324.679 291.00994 -819.14471 10972.613 0.99539521
|
|
91000 359.15648 -3342.9803 655.92991 -3998.9102 716.78989 17603.373 -22322.692 302.26771 -617.48808 10885.025 1.0034048
|
|
92000 363.37591 -3355.4771 652.16755 -4007.6447 768.69829 17543.942 -22327.314 300.53392 541.45877 10855.044 1.0061762
|
|
93000 367.59446 -3402.1666 651.17316 -4053.3398 776.87804 17489.342 -22322.391 300.07569 315.57662 10825.575 1.0089151
|
|
94000 371.79189 -3392.6258 649.1457 -4041.7715 702.68002 17577.07 -22325.497 299.14139 -1376.5925 10992.931 0.99355549
|
|
95000 376.01452 -3325.3942 661.77352 -3987.1678 761.73214 17573.141 -22326.783 304.96058 313.76841 11110.787 0.98301646
|
|
96000 380.17379 -3376.7248 637.70431 -4014.4291 792.43196 17508.063 -22322.647 293.86893 797.62651 10929.536 0.99931847
|
|
97000 384.43302 -3398.0873 650.07195 -4048.1593 766.21749 17505.954 -22323.999 299.56822 -236.60991 10921.752 1.0000307
|
|
98000 388.65307 -3377.6434 639.2278 -4016.8712 789.96174 17515.993 -22326.533 294.57099 662.69518 10975.831 0.99510339
|
|
99000 392.79858 -3329.6596 654.01585 -3983.6754 771.00901 17566.478 -22326.493 301.38566 650.67678 10971.188 0.99552457
|
|
SHAKE stats (type/ave/delta/count) on step 100000
|
|
3 2.00001 8.87909e-06 1080
|
|
4 328.410 0.000781204 360
|
|
100000 396.87018 -3362.7898 666.59816 -4029.388 792.93003 17499.153 -22325.479 307.18388 190.24433 11215.228 0.97386224
|
|
101000 401.01336 -3301.8936 666.551 -3968.4446 768.5841 17576.828 -22317.756 307.16216 379.48801 11007.18 0.9922693
|
|
102000 405.24265 -3428.0244 616.35311 -4044.3775 704.57337 17577.17 -22329.081 284.0298 -740.11634 10664.262 1.0241765
|
|
103000 409.514 -3351.963 639.2625 -3991.2255 730.80511 17603.645 -22328.688 294.58698 66.200708 10831.864 1.0083294
|
|
104000 413.70123 -3366.909 635.36457 -4002.2736 745.69199 17573.687 -22324.324 292.79072 -375.96798 10884.382 1.0034641
|
|
105000 417.89777 -3351.9512 669.16919 -4021.1204 783.18008 17517.69 -22325.634 308.36868 890.67809 10791.463 1.0121044
|
|
106000 422.01728 -3391.1711 667.21502 -4058.3862 844.57323 17419.106 -22327.119 307.46815 1550.3326 10846.682 1.0069518
|
|
107000 426.21634 -3396.9637 649.08087 -4046.0446 795.86733 17485.275 -22330.383 299.11151 43.266712 11229.745 0.9726033
|
|
108000 430.35804 -3330.1956 675.89071 -4006.0863 743.52898 17572.722 -22326.994 311.46611 -266.27069 10984.054 0.99435842
|
|
109000 434.67404 -3370.8545 632.02448 -4002.8789 706.69365 17609.085 -22323.835 291.25153 -571.00819 10780.257 1.0131564
|
|
SHAKE stats (type/ave/delta/count) on step 110000
|
|
3 2.00020 3.39394e-06 1080
|
|
4 328.410 0.000378033 360
|
|
110000 438.9789 -3364.8693 684.56941 -4049.4387 729.05334 17542.987 -22326.204 315.46546 -511.85199 10844.625 1.0071428
|
|
111000 443.11883 -3303.0098 661.67849 -3964.6882 783.41491 17574.073 -22325.951 304.91679 912.59344 11005.043 0.99246203
|
|
112000 447.299 -3397.1712 625.95564 -4023.1269 798.77345 17499.046 -22324.76 288.45487 1237.9103 10482.315 1.0419536
|
|
113000 451.50421 -3401.3166 640.46542 -4041.782 796.9029 17480.453 -22327.414 295.14132 799.35719 10767.173 1.0143876
|
|
114000 455.71562 -3356.3323 681.7569 -4038.0892 733.84878 17546.873 -22324.192 314.16938 -135.69124 10825.727 1.008901
|
|
115000 459.90575 -3393.497 662.77855 -4056.2755 733.5709 17537.091 -22329.58 305.42372 -953.85671 11005.305 0.99243835
|
|
116000 464.06228 -3339.0304 663.94386 -4002.9743 760.61337 17554.362 -22323.422 305.96072 274.42127 10840.149 1.0075588
|
|
117000 468.2463 -3395.6186 614.72903 -4010.3477 713.44309 17600.544 -22329.746 283.28139 -961.13464 10988.374 0.99396751
|
|
118000 472.39365 -3311.7105 684.97201 -3996.6825 757.39567 17562.98 -22323.406 315.65098 421.85398 10755.297 1.0155077
|
|
119000 476.59066 -3341.8384 654.9491 -3996.7875 719.99433 17601.71 -22323.875 301.81573 -731.44358 10856.487 1.0060425
|
|
SHAKE stats (type/ave/delta/count) on step 120000
|
|
3 2.00010 7.08841e-06 1080
|
|
4 328.410 0.000627344 360
|
|
120000 480.81547 -3454.7382 613.06408 -4067.8023 740.41944 17511.311 -22327.529 282.51414 -293.482 10775.183 1.0136335
|
|
121000 485.03592 -3381.9432 661.63611 -4043.5793 751.82679 17522.857 -22325.93 304.89726 -157.27013 10818.064 1.0096157
|
|
122000 489.2364 -3403.1427 624.92276 -4028.0655 718.75041 17575.534 -22328.391 287.9789 -1354.1252 11106.223 0.98342041
|
|
123000 493.3753 -3343.4044 631.56021 -3974.9646 697.30995 17645.38 -22323.113 291.03759 -1021.1039 10970.217 0.99561269
|
|
124000 497.53199 -3402.0888 680.65079 -4082.7396 722.02149 17515.464 -22326.81 313.65966 -1293.2562 11022.171 0.99091973
|
|
125000 501.68222 -3363.6036 657.519 -4021.1226 780.18142 17521.282 -22328.243 303 333.58394 10899.496 1.0020727
|
|
126000 505.87127 -3402.2804 657.95634 -4060.2368 793.66598 17470.327 -22326.453 303.20153 677.0033 10715.419 1.0192869
|
|
127000 510.05642 -3338.0835 666.80874 -4004.8922 768.36106 17550.27 -22326.293 307.28093 784.8112 10750.929 1.0159203
|
|
128000 514.22209 -3347.6512 644.30381 -3991.955 762.79429 17566.558 -22325.375 296.91013 124.79043 11020.415 0.99107765
|
|
129000 518.40551 -3373.6665 636.57861 -4010.2451 805.49555 17505.339 -22324.928 293.35018 1394.1225 10774.482 1.0136994
|
|
SHAKE stats (type/ave/delta/count) on step 130000
|
|
3 1.99975 8.17953e-06 1080
|
|
4 328.410 0.000958518 360
|
|
130000 522.60086 -3345.6537 685.36612 -4031.0198 784.03432 17506.967 -22328.717 315.8326 551.91394 10717.487 1.0190903
|
|
131000 526.86849 -3374.2324 654.81106 -4029.0434 761.97146 17528.891 -22325.865 301.75212 -365.82305 11093.212 0.98457386
|
|
132000 531.05309 -3401.9282 631.06672 -4032.9949 817.00645 17473.007 -22328.086 290.81017 1289.9369 10883.581 1.0035379
|
|
133000 535.22577 -3371.9634 658.94757 -4030.9109 765.7649 17517.35 -22321.694 303.65832 251.94758 10941.211 0.99825206
|
|
134000 539.44501 -3397.0414 666.45167 -4063.4931 728.61842 17524.564 -22319.456 307.11638 -1093.4461 11038.597 0.98944516
|
|
135000 543.67779 -3340.2801 652.49904 -3992.7792 710.92555 17618.336 -22327.094 300.68668 -415.52005 10925.737 0.99966595
|
|
136000 547.81558 -3331.2961 646.64406 -3977.9401 724.53986 17615.451 -22324.876 297.98857 -582.1437 11117.002 0.98246689
|
|
137000 551.92004 -3434.0951 620.87442 -4054.9695 792.55922 17472.888 -22327.416 286.11333 265.18013 10932.631 0.99903556
|
|
138000 555.84028 -3432.1634 648.24579 -4080.4092 788.40592 17449.383 -22324.256 298.72669 431.5734 10704.115 1.0203633
|
|
139000 560.04179 -3366.0975 640.6339 -4006.7314 744.10205 17567.771 -22324.821 295.21895 -227.99294 10838.571 1.0077054
|
|
SHAKE stats (type/ave/delta/count) on step 140000
|
|
3 2.00015 6.69088e-06 1080
|
|
4 328.410 0.000545265 360
|
|
140000 564.2506 -3393.0639 630.5551 -4023.619 777.07188 17522.31 -22326.009 290.57441 940.75938 10628.578 1.027615
|
|
141000 568.52944 -3379.137 664.19302 -4043.33 780.98777 17499.237 -22327.489 306.07554 545.60327 10799.761 1.0113267
|
|
142000 571.89759 -3373.5379 679.22698 -4052.7648 691.70147 17577.484 -22326.919 313.00354 -1659.1195 10794.345 1.0118342
|
|
143000 575.19818 -3361.3448 672.25123 -4033.596 713.35142 17572.783 -22325.795 309.78895 -824.10683 10807.43 1.010609
|
|
144000 579.4401 -3381.6874 624.31669 -4006.0041 725.4042 17592.099 -22329.201 287.6996 -242.4711 10760.266 1.0150387
|
|
145000 583.77272 -3329.2051 676.9368 -4006.1419 718.04714 17595.704 -22325.467 311.94817 -678.06649 10842.681 1.0073235
|
|
146000 587.99408 -3432.69 649.46076 -4082.1507 763.47489 17472.563 -22324.154 299.28657 -96.102775 10675.885 1.0230615
|
|
147000 592.25648 -3373.112 656.32953 -4029.4415 726.05151 17566.283 -22326.327 302.45186 -225.61187 10711.672 1.0196435
|
|
148000 596.47098 -3423.9888 642.30903 -4066.2978 759.17254 17497.053 -22325.925 295.99089 -323.86456 10977.097 0.99498865
|
|
149000 600.46816 -3405.2486 625.60862 -4030.8572 718.31811 17572.506 -22326.473 288.29495 -850.41484 10911.409 1.0009786
|
|
SHAKE stats (type/ave/delta/count) on step 150000
|
|
3 2.00014 4.01946e-06 1080
|
|
4 328.410 0.000394262 360
|
|
150000 604.62395 -3407.4609 634.00325 -4041.4641 776.60328 17503.567 -22325.82 292.16339 299.24473 10736.41 1.0172941
|
|
151000 608.79345 -3301.8236 681.09912 -3982.9228 779.39644 17558.91 -22325.047 313.86627 854.16484 10938.924 0.99846083
|
|
152000 612.99721 -3362.046 657.65868 -4019.7046 753.18239 17548.115 -22324.103 303.06436 607.99642 10467.542 1.0434242
|
|
153000 617.18715 -3389.2356 657.14608 -4046.3817 801.40356 17472.231 -22324.296 302.82815 641.58392 10960.792 0.99646878
|
|
154000 621.37988 -3426.9783 630.95562 -4057.934 808.41251 17457.267 -22326.595 290.75898 856.70249 10802.526 1.0110678
|
|
155000 625.5028 -3434.5307 648.34197 -4082.8727 731.12943 17511.217 -22327.381 298.77101 -1082.4636 10941.46 0.99822942
|
|
156000 629.66394 -3318.6417 646.50582 -3965.1475 758.8023 17595.538 -22323.654 297.92487 346.35244 10906.478 1.0014312
|
|
157000 633.81436 -3334.1754 652.29727 -3986.4726 728.51775 17604.558 -22323.686 300.59371 -378.68091 11095.245 0.98439349
|
|
158000 638.16841 -3319.5485 679.70122 -3999.2497 811.87256 17511.468 -22326.192 313.22208 1332.3149 10747.892 1.0162074
|
|
159000 641.98526 -3304.3919 669.19681 -3973.5887 735.01401 17609.158 -22324.713 308.3814 9.391468 10879.852 1.0038819
|
|
SHAKE stats (type/ave/delta/count) on step 160000
|
|
3 2.00032 1.23429e-05 1080
|
|
4 328.410 0.00118122 360
|
|
160000 645.81828 -3395.8466 651.14693 -4046.9935 793.93417 17483.767 -22328.806 300.0636 349.82557 11042.654 0.98908165
|
|
161000 650.01466 -3351.6819 670.67847 -4022.3604 761.34213 17541.749 -22328.758 309.06419 357.31786 10804.773 1.0108576
|
|
162000 654.17833 -3395.9029 613.95659 -4009.8595 729.98398 17581.515 -22324.66 282.92543 -399.2453 10894.909 1.0024946
|
|
163000 658.33051 -3405.7822 664.48069 -4070.2629 749.35982 17504.722 -22329.411 306.20811 -828.28188 10993.131 0.99353736
|
|
164000 662.5 -3356.0668 654.7628 -4010.8296 789.94408 17521.451 -22325.665 301.72988 627.88659 11013.267 0.99172089
|
|
165000 666.72116 -3406.0445 701.43018 -4107.4746 773.16241 17445.954 -22331.053 323.23529 -301.49421 11093.637 0.98453615
|
|
166000 670.82646 -3305.3375 669.20837 -3974.5459 690.2403 17656.469 -22326.339 308.38673 -573.76732 10675.92 1.0230581
|
|
167000 675.04821 -3343.102 683.3724 -4026.4744 774.08384 17518.55 -22323.409 314.91384 522.96146 10813.97 1.0099979
|
|
168000 679.26108 -3421.7254 644.97059 -4066.696 806.9078 17447.506 -22323.721 297.2174 427.75792 10951.815 0.99728552
|
|
169000 683.45427 -3339.627 666.69314 -4006.3201 759.67922 17553.41 -22325.085 307.22765 579.77684 10690.18 1.0216934
|
|
SHAKE stats (type/ave/delta/count) on step 170000
|
|
3 1.99997 5.15650e-06 1080
|
|
4 328.410 0.000385198 360
|
|
170000 687.56023 -3323.7269 668.32452 -3992.0514 722.24317 17603.352 -22321.87 307.97943 -354.26243 10941.345 0.99823983
|
|
171000 691.68337 -3371.3205 664.92529 -4036.2458 794.47405 17487.336 -22321.542 306.41299 -70.230839 11307.158 0.96594444
|
|
172000 695.83533 -3363.5213 644.48586 -4008.0072 739.21288 17573.253 -22323.399 296.99403 -342.05481 10898.914 1.0021262
|
|
173000 700.01915 -3358.0004 660.33861 -4018.339 783.83235 17520.375 -22326.052 304.29934 724.16017 10810.883 1.0102863
|
|
174000 703.54606 -3418.7222 644.35065 -4063.0728 768.81161 17494.845 -22330.39 296.93172 35.320789 10864.23 1.0053255
|
|
175000 707.44726 -3360.8151 647.27134 -4008.0865 771.48332 17544.383 -22326.64 298.27764 361.04145 10974.938 0.99518437
|
|
176000 711.63521 -3393.5671 638.79167 -4032.3587 723.1778 17568.237 -22327.606 294.37001 -512.38207 10723.399 1.0185285
|
|
177000 715.85351 -3401.9446 620.98436 -4022.929 742.82705 17557.217 -22326.364 286.16399 -455.91529 11004.782 0.9924855
|
|
178000 720.03732 -3364.2823 659.17191 -4023.4542 799.96849 17496.535 -22326.239 303.7617 668.93617 10803.151 1.0110094
|
|
179000 724.23325 -3361.5668 640.90591 -4002.4727 800.01496 17517.366 -22325.743 295.3443 1356.7539 10848.809 1.0067545
|
|
SHAKE stats (type/ave/delta/count) on step 180000
|
|
3 2.00002 5.63335e-06 1080
|
|
4 328.410 0.000621470 360
|
|
180000 728.45345 -3391.6768 666.51196 -4058.1888 755.19086 17510.013 -22328.637 307.14416 447.41412 10632.294 1.0272559
|
|
181000 732.63098 -3384.721 616.31527 -4001.0362 741.89696 17579.646 -22327.291 284.01237 -232.49503 10913.666 1.0007715
|
|
182000 736.83829 -3395.4147 639.80884 -4035.2235 757.65719 17528.747 -22325.125 294.83874 -494.06661 11064.714 0.98710971
|
|
183000 741.07279 -3349.9854 668.88455 -4018.87 755.04518 17548.048 -22326.781 308.23751 -72.305608 11061.61 0.98738675
|
|
184000 745.27105 -3417.4031 634.82451 -4052.2276 779.96498 17490.851 -22327.631 292.54185 746.26941 10767.283 1.0143773
|
|
185000 749.49387 -3367.3304 641.87099 -4009.2014 838.03686 17474.253 -22325.9 295.78903 1054.5288 10956.587 0.99685124
|
|
186000 753.73556 -3351.4353 638.82454 -3990.2598 744.94178 17584.578 -22324.373 294.38516 422.2437 10784.02 1.0128029
|
|
187000 757.94366 -3387.1755 636.44272 -4023.6182 738.99248 17556.38 -22324.307 293.28756 -167.57482 10847.411 1.0068842
|
|
188000 762.1131 -3344.5392 631.37052 -3975.9098 736.23432 17608.087 -22325.824 290.95017 401.44461 10707.844 1.020008
|
|
189000 765.52811 -3407.0711 634.37759 -4041.4487 793.49525 17486.844 -22326.511 292.3359 696.07444 10606.886 1.0297166
|
|
SHAKE stats (type/ave/delta/count) on step 190000
|
|
3 1.99976 8.34985e-06 1080
|
|
4 328.410 0.000805511 360
|
|
190000 769.35011 -3387.0472 651.65692 -4038.7041 742.4154 17542.432 -22328.401 300.29862 -419.2607 11024.812 0.9906824
|
|
191000 773.50585 -3347.7439 660.40761 -4008.1515 732.15181 17581.571 -22324.806 304.33114 -190.0712 10971.13 0.9955298
|
|
192000 777.26181 -3454.8506 631.21664 -4086.0672 791.99975 17445.681 -22328.881 290.87926 -77.338431 10816.579 1.0097543
|
|
193000 780.31278 -3302.0081 673.5702 -3975.5783 721.03413 17622.093 -22322.58 310.39676 -828.27802 11186.451 0.97636746
|
|
194000 784.439 -3355.3434 669.09366 -4024.4371 741.96586 17553.947 -22326.846 308.33387 -65.405771 11172.085 0.97762295
|
|
195000 788.65438 -3425.4294 633.85707 -4059.2864 776.20548 17484.718 -22326.074 292.09603 780.72511 10769.817 1.0141386
|
|
196000 792.83745 -3380.993 603.90252 -3984.8955 720.62784 17617.206 -22327.677 278.29228 -676.70519 10820.998 1.0093419
|
|
197000 797.11311 -3377.7171 640.67544 -4018.3926 750.99911 17551.42 -22325.011 295.2381 -196.90665 10864.913 1.0052623
|
|
198000 801.31808 -3350.3669 667.64935 -4018.0163 720.96949 17580.062 -22324.029 307.6683 -381.96607 10846.909 1.0069308
|
|
199000 805.54129 -3355.87 645.13781 -4001.0079 713.04994 17605.704 -22326.629 297.29446 -763.13228 10783.613 1.0128411
|
|
SHAKE stats (type/ave/delta/count) on step 200000
|
|
3 2.00028 1.46541e-05 1080
|
|
4 328.410 0.00116365 360
|
|
200000 809.74655 -3405.6455 622.03173 -4027.6772 688.99195 17605.542 -22327.132 286.64664 -1339.2795 10900.9 1.0019436
|
|
Loop time of 809.747 on 12 procs for 200000 steps with 1089 atoms
|
|
|
|
Performance: 42.680 ns/day, 0.562 hours/ns, 246.991 timesteps/s
|
|
91.1% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 256.2 | 269.52 | 279.21 | 43.2 | 33.28
|
|
Bond | 0.17747 | 0.33321 | 0.71894 | 29.0 | 0.04
|
|
Kspace | 260.67 | 269.29 | 281.74 | 39.8 | 33.26
|
|
Neigh | 41.968 | 42.058 | 42.132 | 0.8 | 5.19
|
|
Comm | 65.612 | 68.001 | 73.265 | 24.1 | 8.40
|
|
Output | 0.013068 | 0.013479 | 0.017464 | 1.0 | 0.00
|
|
Modify | 144.63 | 151.62 | 154.01 | 21.0 | 18.72
|
|
Other | | 8.907 | | | 1.10
|
|
|
|
Nlocal: 90.7500 ave 96 max 84 min
|
|
Histogram: 2 0 2 0 0 2 1 2 0 3
|
|
Nghost: 3755.50 ave 3800 max 3722 min
|
|
Histogram: 2 1 3 1 0 2 0 1 0 2
|
|
Neighs: 32458.1 ave 34788 max 27271 min
|
|
Histogram: 1 0 0 0 1 2 2 0 2 4
|
|
|
|
Total # of neighbors = 389497
|
|
Ave neighs/atom = 357.66483
|
|
Ave special neighs/atom = 2.0495868
|
|
Neighbor list builds = 16526
|
|
Dangerous builds = 2670
|
|
|
|
reset_timestep 0
|
|
|
|
variable dlambda equal 1.0
|
|
variable minusdl equal -1.0
|
|
variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda)
|
|
variable dqH equal 0.06*v_dlambda
|
|
variable dqF equal -0.12*(1.0-v_dlambda)
|
|
|
|
compute FEP all fep ${temp} pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl 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_dlambda pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl 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 bar10.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) = 0.30763061
|
|
grid = 20 20 20
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0025933147
|
|
estimated relative force accuracy = 7.8096903e-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 2.00028 1.46541e-05 1080
|
|
4 328.410 0.00116365 360
|
|
Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.78 Mbytes
|
|
Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density
|
|
0 0 -3405.6879 622.03173 -4027.7196 688.99195 17656.362 -22377.994 286.64664 -1094.2654 10900.9 1.0019436
|
|
1000 2.2731308 -3467.3221 633.82522 -4101.1473 759.19854 17513.563 -22377.219 292.08135 -401.27276 10734.566 1.0174689
|
|
2000 5.7038822 -3414.975 619.74881 -4034.7238 759.64095 17577.621 -22379.357 285.59462 -78.111573 10872.304 1.0045788
|
|
3000 9.3728365 -3362.5948 644.89223 -4007.487 803.93469 17559.986 -22376.079 297.18129 1645.683 10661.144 1.0244761
|
|
4000 13.037445 -3369.8593 659.49006 -4029.3494 763.82554 17577.304 -22375.205 303.90831 6.0700575 10897.603 1.0022467
|
|
5000 15.682758 -3429.4252 638.56874 -4067.994 720.11971 17588.797 -22381.759 294.26728 -718.44595 10540.756 1.0361768
|
|
6000 19.152714 -3338.8234 673.93823 -4012.7616 758.79665 17600.67 -22376.372 310.56636 504.99298 10849.859 1.006657
|
|
7000 22.641887 -3412.6728 662.98689 -4075.6597 791.7409 17506.421 -22375.596 305.51973 512.79684 10843.292 1.0072667
|
|
8000 26.306413 -3282.3745 680.93766 -3963.3122 726.04595 17681.048 -22374.156 313.79186 -84.221535 10940.368 0.99832903
|
|
9000 29.971658 -3363.5926 663.75141 -4027.344 740.22205 17603.855 -22375.229 305.87204 -560.43953 10983.339 0.99442321
|
|
SHAKE stats (type/ave/delta/count) on step 10000
|
|
3 2.00007 4.68534e-06 1080
|
|
4 328.410 0.000388216 360
|
|
10000 33.631236 -3473.7845 616.72923 -4090.5138 780.69743 17506.144 -22380.032 284.20313 114.07856 10779.129 1.0132625
|
|
11000 37.277085 -3371.5565 651.00724 -4022.5637 739.61396 17616.852 -22380.846 299.99923 275.17954 10598.22 1.0305586
|
|
12000 40.974335 -3383.1169 653.38168 -4036.4986 739.74761 17597.945 -22377.492 301.09342 -403.70896 10929.052 0.99936265
|
|
13000 44.489452 -3308.1995 659.44141 -3967.6409 754.68144 17645.648 -22374.716 303.88589 377.47583 11072.669 0.98640057
|
|
14000 48.150163 -3294.4543 667.64267 -3962.0969 732.61343 17676.285 -22378.802 307.66522 -18.913131 11044.171 0.98894582
|
|
15000 51.774452 -3400.9723 617.52357 -4018.4959 736.59824 17611.891 -22375.5 284.56918 -520.02801 11142.804 0.98019198
|
|
16000 55.422717 -3363.8937 665.91589 -4029.8096 773.48707 17569.777 -22378.071 306.86948 256.31106 10890.3 1.0029188
|
|
17000 59.05447 -3346.0339 650.02197 -3996.0559 753.13817 17618.367 -22374.102 299.54519 195.92017 10860.921 1.0056318
|
|
18000 62.659271 -3351.1829 661.26483 -4012.4478 733.16989 17625.109 -22376.504 304.72616 -589.61923 11099.827 0.98398713
|
|
19000 66.230987 -3410.0607 612.11666 -4022.1773 824.49754 17527.849 -22379.616 282.07755 1738.9926 10760.842 1.0149844
|
|
SHAKE stats (type/ave/delta/count) on step 20000
|
|
3 2.00010 4.25995e-06 1080
|
|
4 328.410 0.000421481 360
|
|
20000 69.875111 -3427.0839 633.35853 -4060.4425 780.45009 17528.773 -22374.594 291.86629 121.70555 10910.784 1.001036
|
|
21000 73.492294 -3434.914 661.11848 -4096.0325 734.07414 17544.94 -22380.003 304.65872 -647.07872 10729.894 1.0179119
|
|
22000 77.180555 -3369.5709 673.73796 -4043.3089 771.5944 17554.523 -22374.622 310.47407 72.1142 10956.815 0.99683045
|
|
23000 80.844486 -3348.0589 643.52113 -3991.58 715.36024 17664.831 -22377.561 296.54946 -652.9611 11052.648 0.98818736
|
|
24000 84.534575 -3310.9833 704.07019 -4015.0535 743.08664 17613.657 -22376.822 324.45187 -347.17498 10980.09 0.99471741
|
|
25000 88.112045 -3350.412 643.99954 -3994.4116 758.80563 17620.648 -22377.438 296.76992 430.60361 10852.408 1.0064206
|
|
26000 91.791252 -3376.63 631.41597 -4008.0459 701.45444 17662.893 -22375.324 290.97112 -564.09137 10773.344 1.0138066
|
|
27000 95.482396 -3303.6609 663.00595 -3966.6668 728.13348 17677.556 -22375.545 305.52851 -197.92814 11009.833 0.99203016
|
|
28000 99.084734 -3433.0176 638.13836 -4071.156 805.40265 17500.297 -22379.313 294.06895 451.96344 10889.472 1.0029951
|
|
29000 102.77394 -3376.621 655.637 -4032.258 707.71783 17632.561 -22375.57 302.13273 -685.16493 10664.999 1.0241057
|
|
SHAKE stats (type/ave/delta/count) on step 30000
|
|
3 1.99998 4.44908e-06 1080
|
|
4 328.410 0.000393685 360
|
|
30000 106.45366 -3380.3459 649.5567 -4029.9026 755.87011 17587.842 -22376.611 299.33079 -124.03894 10957.086 0.99680582
|
|
31000 110.11527 -3321.8178 659.03037 -3980.8482 673.767 17718.435 -22375.549 303.69647 -1358.6191 10821.447 1.0093
|
|
32000 113.76826 -3369.923 653.16658 -4023.0896 648.35949 17700.594 -22374.193 300.9943 -2024.6493 10790.54 1.012191
|
|
33000 117.38535 -3400.4869 684.49758 -4084.9845 785.05028 17503.231 -22375.814 315.43236 378.17204 10931.455 0.99914299
|
|
34000 120.97164 -3411.6754 623.18364 -4034.8591 721.32744 17614.453 -22374.872 287.17747 -697.92674 10892.736 1.0026946
|
|
35000 124.60181 -3418.254 667.57685 -4085.8308 779.16879 17508.093 -22377.141 307.63489 3.1494772 10761.004 1.0149691
|
|
36000 128.19044 -3379.122 661.70138 -4040.8234 771.22079 17561.053 -22375.629 304.92733 289.85055 10902.737 1.0017748
|
|
37000 131.78105 -3394.8116 632.11696 -4026.9285 745.9829 17603.051 -22378.457 291.29415 -183.9178 10973.241 0.99533825
|
|
38000 134.73398 -3284.9775 684.33431 -3969.3118 635.07486 17766.147 -22375.037 315.35712 -2251.5903 11219.935 0.97345365
|
|
39000 138.30823 -3357.3407 636.37588 -3993.7166 768.06215 17609.123 -22374.998 293.25676 249.99009 10926.091 0.99963353
|
|
SHAKE stats (type/ave/delta/count) on step 40000
|
|
3 2.00011 7.33780e-06 1080
|
|
4 328.410 0.000466965 360
|
|
40000 141.90546 -3371.0232 644.68153 -4015.7047 703.57264 17653.743 -22376.91 297.08419 -1096.7313 10959.321 0.99660255
|
|
41000 145.56414 -3354.0993 648.80441 -4002.9037 756.09446 17617.923 -22379.663 298.98411 775.79811 10715.409 1.0192879
|
|
42000 149.20609 -3428.5982 653.89516 -4082.4933 803.89966 17488.53 -22377.324 301.33005 582.73173 10752.852 1.0157386
|
|
43000 152.86947 -3387.8081 633.32822 -4021.1363 797.39896 17557.056 -22378.471 291.85232 1087.7515 10795.88 1.0116902
|
|
44000 156.48383 -3409.7307 641.10762 -4050.8383 724.27327 17597.535 -22375.948 295.43725 -964.13123 11015.505 0.99151943
|
|
45000 160.11282 -3398.8696 624.03622 -4022.9058 700.66478 17646.172 -22372.72 287.57036 -1082.8363 10945.06 0.99790106
|
|
46000 163.75058 -3383.7124 630.40554 -4014.1179 746.78143 17613.034 -22376.592 290.50549 86.436647 10706.474 1.0201386
|
|
47000 167.3406 -3400.206 647.6722 -4047.8782 761.11803 17566.307 -22377.236 298.46236 -104.91959 10959.409 0.99659448
|
|
48000 170.96369 -3453.6256 648.33518 -4101.9608 805.73102 17468.836 -22379.645 298.76788 583.78505 10800.024 1.011302
|
|
49000 174.67592 -3448.8304 603.00305 -4051.8334 751.90295 17574.95 -22381.007 277.87779 131.3278 10652.925 1.0252665
|
|
SHAKE stats (type/ave/delta/count) on step 50000
|
|
3 1.99994 4.07340e-06 1080
|
|
4 328.410 0.000365462 360
|
|
50000 178.2483 -3336.7267 652.31904 -3989.0458 765.8587 17619.759 -22378.413 300.60374 493.07692 10925.344 0.99970183
|
|
51000 182.00274 -3370.5695 677.01587 -4047.5854 742.07253 17583.011 -22374.599 311.98461 -48.063014 10722.781 1.0185872
|
|
52000 185.69483 -3365.6123 645.59265 -4011.2049 770.5079 17592.935 -22377.316 297.50406 540.83061 10826.128 1.0088636
|
|
53000 189.42562 -3345.0996 622.57168 -3967.6713 693.93638 17713.397 -22377.379 286.89546 -998.21008 11270.63 0.96907511
|
|
54000 193.21704 -3371.1404 650.77949 -4021.9199 701.83772 17650.739 -22376.629 299.89428 -1013.0106 10849.598 1.0066812
|
|
55000 196.60614 -3311.6406 671.05158 -3982.6922 712.16908 17679.665 -22376.447 309.23612 -218.41111 10826.171 1.0088596
|
|
56000 200.37663 -3398.1098 642.81524 -4040.9251 706.60465 17630.424 -22379.991 296.22417 -703.06692 10771.683 1.0139629
|
|
57000 204.19549 -3359.4295 623.29687 -3982.7264 704.83002 17685.919 -22375.638 287.22965 -788.03534 10957.748 0.99674554
|
|
58000 207.86653 -3371.1778 644.64781 -4015.8257 748.55802 17613.454 -22380.266 297.06866 57.332742 10848.991 1.0067375
|
|
59000 211.70945 -3358.8045 666.23377 -4025.0383 772.3906 17577.957 -22379.394 307.01597 506.80097 10913.244 1.0008103
|
|
SHAKE stats (type/ave/delta/count) on step 60000
|
|
3 2.00005 5.67617e-06 1080
|
|
4 328.410 0.000692287 360
|
|
60000 215.54112 -3366.8669 649.39668 -4016.2636 710.64038 17645.064 -22375.611 299.25704 -808.32744 10868.45 1.0049351
|
|
61000 219.21569 -3412.5307 629.26358 -4041.7943 709.09426 17624.123 -22378.353 289.97925 -1168.8803 10993.651 0.99349043
|
|
62000 222.91037 -3401.4371 610.9328 -4012.3699 740.74734 17619.798 -22375.272 281.532 -334.96944 10991.044 0.99372603
|
|
63000 226.5639 -3412.3409 635.15198 -4047.4929 739.99129 17588.447 -22378.429 292.69275 -600.45062 10792.966 1.0119634
|
|
64000 230.19002 -3389.5987 659.57495 -4049.1737 795.85045 17524.924 -22373.477 303.94743 351.11741 10910.862 1.0010288
|
|
65000 233.77247 -3401.518 643.26122 -4044.7792 790.95668 17542.799 -22380.672 296.42968 337.517 10982.082 0.99453699
|
|
66000 237.41572 -3407.9513 650.65798 -4058.6092 746.44013 17571.769 -22379.182 299.83828 -397.21193 10728.607 1.018034
|
|
67000 240.99725 -3376.7065 643.19488 -4019.9014 780.80667 17574.77 -22378.839 296.39911 307.81084 10925.477 0.9996897
|
|
68000 244.59492 -3367.4931 688.93002 -4056.4232 790.80018 17530.18 -22380.227 317.47493 643.06351 10875.497 1.0042839
|
|
69000 248.25855 -3362.244 640.76345 -4003.0074 747.92033 17621.621 -22375.386 295.27865 -331.64783 11148.561 0.9796858
|
|
SHAKE stats (type/ave/delta/count) on step 70000
|
|
3 2.00025 7.81146e-06 1080
|
|
4 328.410 0.00100826 360
|
|
70000 251.90028 -3370.1054 648.06037 -4018.1658 744.08094 17610.49 -22375.52 298.64124 -508.14764 11021.814 0.99095188
|
|
71000 255.49373 -3391.8157 657.77704 -4049.5927 763.8115 17559.735 -22375.62 303.11891 485.25988 10512.407 1.038971
|
|
72000 259.26903 -3404.8878 652.56093 -4057.4488 715.31557 17600.486 -22375.754 300.7152 -1008.9228 10952.785 0.99719726
|
|
73000 263.05496 -3355.597 694.37147 -4049.9685 751.00592 17576.803 -22379.522 319.98247 -4.2080138 10755.942 1.0154468
|
|
74000 266.45452 -3331.7908 617.29595 -3949.0867 745.94255 17676.272 -22375.473 284.46428 214.3138 10935.303 0.99879139
|
|
75000 270.32255 -3360.2234 682.03599 -4042.2594 743.68511 17585.049 -22373.664 314.298 244.8222 10545.704 1.0356907
|
|
76000 274.18356 -3379.121 665.3117 -4044.4327 753.10846 17579.83 -22379.971 306.59105 -541.49077 11207.624 0.97452292
|
|
77000 277.99523 -3394.6646 662.80024 -4057.4649 775.248 17542.037 -22377.143 305.43372 178.9607 10866.338 1.0051305
|
|
78000 281.80976 -3388.1043 651.22227 -4039.3265 728.7422 17600.462 -22371.084 300.09832 -729.2423 10834.679 1.0080674
|
|
79000 285.65619 -3402.0454 638.58769 -4040.6331 788.87319 17544.439 -22377.152 294.27601 664.23627 10785.538 1.0126603
|
|
SHAKE stats (type/ave/delta/count) on step 80000
|
|
3 1.99999 1.55680e-05 1080
|
|
4 328.410 0.00110835 360
|
|
80000 289.37106 -3366.3727 653.23448 -4019.6072 771.50151 17578.362 -22372.112 301.02559 999.73239 10552.329 1.0350404
|
|
81000 293.09028 -3353.0909 655.69832 -4008.7893 759.1104 17609.743 -22380.507 302.16099 644.46222 10759.598 1.0151017
|
|
82000 296.81559 -3389.3085 675.29271 -4064.6012 779.39154 17528.195 -22375.408 311.19053 19.99979 10885.322 1.0033774
|
|
83000 300.40678 -3300.4176 654.06311 -3954.4807 787.59453 17630.089 -22375.971 301.40744 1354.945 10840.047 1.0075683
|
|
84000 304.05228 -3294.6863 665.39203 -3960.0783 778.03644 17635.977 -22377.329 306.62807 1414.925 10726.318 1.0182513
|
|
85000 307.73198 -3314.2974 693.66251 -4007.9599 753.57046 17611.08 -22375.824 319.65577 187.51904 10938.572 0.99849293
|
|
86000 311.3348 -3384.105 663.30072 -4047.4057 790.25221 17533.082 -22375.887 305.66435 617.23314 10908.601 1.0012363
|
|
87000 314.93983 -3329.6751 667.89891 -3997.574 748.98833 17624.358 -22376.185 307.7833 -229.52688 11119.507 0.98224557
|
|
88000 318.53439 -3315.6431 683.04258 -3998.6857 741.89151 17632.706 -22375.752 314.76185 52.680187 10892.915 1.0026781
|
|
89000 322.2235 -3408.2798 644.10589 -4052.3857 696.01018 17627.312 -22379.471 296.81892 -1460.2161 10942.45 0.9981391
|
|
SHAKE stats (type/ave/delta/count) on step 90000
|
|
3 1.99993 5.14411e-06 1080
|
|
4 328.410 0.000408463 360
|
|
90000 325.87922 -3424.165 617.14923 -4041.3143 749.37733 17576.73 -22373.2 284.39667 -367.41295 10889.67 1.0029769
|
|
91000 329.56134 -3410.4013 646.54964 -4056.9509 775.81464 17537.594 -22374.281 297.94506 -81.728586 10890.902 1.0028634
|
|
92000 333.16917 -3409.1564 649.35023 -4058.5067 762.33262 17554.104 -22378.283 299.23564 -249.08483 11051.629 0.98827842
|
|
93000 336.81677 -3346.8764 664.29453 -4011.1709 718.49713 17641.695 -22376.024 306.12232 -667.71028 10883.286 1.0035652
|
|
94000 340.71617 -3326.6017 672.80979 -3999.4115 750.6677 17621.736 -22376.02 310.04635 255.18567 10782.278 1.0129665
|
|
95000 344.32858 -3349.4588 669.12757 -4018.5864 735.86753 17618.419 -22378.163 308.3495 -557.17625 11074.104 0.98627272
|
|
96000 347.85067 -3366.6253 664.54768 -4031.173 741.70716 17600.401 -22377.6 306.23898 -329.20266 10918.07 1.0003679
|
|
97000 350.98739 -3418.1216 629.35956 -4047.4812 768.67331 17558.15 -22378.288 290.02347 -534.24148 11202.376 0.97497946
|
|
98000 354.39074 -3392.2834 649.10565 -4041.389 778.7032 17551.471 -22375.83 299.12293 150.46494 10947.966 0.99763619
|
|
99000 357.84422 -3417.1371 645.41087 -4062.548 743.8755 17567.754 -22377.864 297.42029 -926.7285 11099.593 0.98400785
|
|
SHAKE stats (type/ave/delta/count) on step 100000
|
|
3 2.00012 1.62712e-05 1080
|
|
4 328.410 0.00106397 360
|
|
100000 361.29783 -3401.1212 631.50137 -4032.6226 762.73351 17574.306 -22374.058 291.01047 -47.6616 10903.903 1.0016677
|
|
101000 364.79466 -3402.1675 670.43308 -4072.6006 769.47243 17533.589 -22378.229 308.9511 -62.987339 10853.522 1.0063173
|
|
102000 368.49733 -3373.1415 678.35073 -4051.4922 784.47008 17538.358 -22378.2 312.59974 298.29205 10916.324 1.0005279
|
|
103000 372.28854 -3383.6899 659.20858 -4042.8985 795.80242 17532.421 -22376.547 303.7786 631.30714 10932.19 0.99907585
|
|
104000 376.14174 -3355.1759 629.99146 -3985.1674 744.30903 17644.987 -22377.38 290.31467 509.92971 10823.864 1.0090746
|
|
105000 379.9604 -3416.2796 645.83262 -4062.1122 757.38905 17551.9 -22374.624 297.61464 37.630681 10772.838 1.0138542
|
|
106000 383.6461 -3387.4204 657.03418 -4044.4546 772.00755 17562.374 -22380.647 302.77658 213.04019 10891.31 1.0028258
|
|
107000 387.27003 -3387.518 649.74665 -4037.2646 840.27546 17495.306 -22375.856 299.41832 1381.6757 10941.416 0.99823341
|
|
108000 390.82396 -3344.8205 672.94479 -4017.7653 721.20553 17632.685 -22375.967 310.10856 -590.96655 10994.85 0.99338203
|
|
109000 394.42585 -3336.8756 687.27308 -4024.1487 727.46283 17625.785 -22379.776 316.71137 -505.76523 10991.3 0.99370294
|
|
SHAKE stats (type/ave/delta/count) on step 110000
|
|
3 1.99990 3.93033e-06 1080
|
|
4 328.410 0.000377081 360
|
|
110000 398.05709 -3406.5074 636.54555 -4043.0529 739.77445 17590.698 -22377.836 293.33495 -192.24154 10780.669 1.0131177
|
|
111000 401.70627 -3361.6098 646.69436 -4008.3041 771.96426 17592.8 -22375.497 298.01175 422.28085 10787.244 1.0125002
|
|
112000 405.3576 -3372.6737 676.05335 -4048.7271 776.62316 17548.578 -22376.284 311.54106 -2.7859451 11101.744 0.98381724
|
|
113000 409.0085 -3459.265 654.13161 -4113.3966 785.75926 17477.281 -22380.182 301.43901 -259.23808 10922.742 0.99994
|
|
114000 412.64276 -3399.43 609.29489 -4008.7249 700.43978 17663.902 -22375.907 280.77721 -1199.6105 10980.091 0.99471731
|
|
115000 416.25349 -3357.6272 671.08403 -4028.7112 773.98412 17568.917 -22373.86 309.25108 172.80033 10982.807 0.99447135
|
|
116000 419.79018 -3383.3047 632.91502 -4016.2197 732.04534 17626.166 -22377.382 291.66192 -732.42456 11108.918 0.98318185
|
|
117000 423.46315 -3392.1005 656.45508 -4048.5556 753.93706 17572.496 -22377.494 302.50972 -277.52907 10939.479 0.99841014
|
|
118000 426.94517 -3384.4423 636.13237 -4020.5747 735.65398 17618.227 -22377.701 293.14454 -814.38683 11051.792 0.98826385
|
|
119000 430.51314 -3351.7266 686.76005 -4038.4867 690.12902 17639.736 -22373.127 316.47495 -754.08464 10599.942 1.0303912
|
|
SHAKE stats (type/ave/delta/count) on step 120000
|
|
3 2.00016 4.14606e-06 1080
|
|
4 328.410 0.000410829 360
|
|
120000 434.23098 -3351.9146 648.39183 -4000.3065 740.07985 17632.192 -22375.893 298.79399 -368.15409 11083.651 0.98542324
|
|
121000 437.64553 -3359.8011 653.66974 -4013.4708 708.53634 17650.103 -22378.543 301.22617 -950.78496 10877.819 1.0040695
|
|
122000 440.21096 -3321.646 672.61572 -3994.2617 746.64485 17631.232 -22376.88 309.95692 137.11048 10839.958 1.0075765
|
|
123000 443.44228 -3320.2993 660.75585 -3981.0551 707.88944 17682.052 -22375.071 304.49162 -699.93785 10905.719 1.0015009
|
|
124000 447.14751 -3345.4105 632.52054 -3977.9311 793.01811 17600.149 -22376.534 291.48013 804.45061 11073.732 0.9863059
|
|
125000 450.81194 -3324.184 658.60232 -3982.7863 733.78781 17657.207 -22376.237 303.49922 -338.57362 11158.644 0.97880055
|
|
126000 454.51981 -3330.6936 653.1746 -3983.8682 754.2856 17635.749 -22375.717 300.998 -29.617646 11011.271 0.99190061
|
|
127000 458.24087 -3432.3681 606.00098 -4038.3691 744.11521 17594.646 -22379 279.2593 -326.71552 10877.688 1.0040816
|
|
128000 461.87302 -3371.699 657.13214 -4028.8312 764.90873 17578.688 -22376.301 302.82172 156.77372 10828.71 1.008623
|
|
129000 465.50417 -3441.5882 650.47392 -4092.0621 727.3993 17555.49 -22377.768 299.75346 -888.63429 10659.445 1.0246393
|
|
SHAKE stats (type/ave/delta/count) on step 130000
|
|
3 1.99965 5.72297e-06 1080
|
|
4 328.410 0.000785142 360
|
|
130000 469.12573 -3386.0853 645.45417 -4031.5394 800.63511 17543.176 -22378.35 297.44024 999.56474 10879.651 1.0039005
|
|
131000 472.7478 -3394.0473 644.86108 -4038.9084 813.73112 17521.535 -22378.209 297.16693 1342.3182 10832.433 1.0082764
|
|
132000 476.39556 -3411.5907 635.47495 -4047.0657 712.93101 17614.468 -22378.707 292.84159 -1133.5899 10837.074 1.0078446
|
|
133000 480.02713 -3382.3074 657.99853 -4040.3059 749.33939 17584.018 -22377.649 303.22098 -418.26255 10850.149 1.0066302
|
|
134000 483.66304 -3318.2998 676.25911 -3994.5589 743.83348 17632.67 -22375.692 311.63588 312.4765 10958.611 0.9966671
|
|
135000 487.2891 -3398.8503 649.47129 -4048.3216 751.92473 17575.449 -22377.415 299.29143 -272.73403 10945.522 0.99785892
|
|
136000 490.90028 -3376.053 648.60077 -4024.6538 722.85848 17627.151 -22377.984 298.89027 -689.18586 10888.544 1.0030805
|
|
137000 494.55233 -3430.479 636.34392 -4066.8229 781.34028 17530.214 -22380.944 293.24203 426.60481 10681.382 1.022535
|
|
138000 498.18674 -3296.9913 676.42661 -3973.4179 669.65724 17729.284 -22375.156 311.71306 -1103.3983 11051.348 0.98830355
|
|
139000 501.79421 -3325.0619 653.44371 -3978.5056 708.37196 17685.7 -22374.169 301.12201 -108.25249 10718.545 1.0189897
|
|
SHAKE stats (type/ave/delta/count) on step 140000
|
|
3 1.99994 7.32205e-06 1080
|
|
4 328.410 0.000721065 360
|
|
140000 505.3293 -3357.7232 658.89799 -4016.6212 731.78699 17624.033 -22374.768 303.63547 -716.30597 11009.34 0.99207463
|
|
141000 509.0507 -3333.355 653.19017 -3986.5452 760.82106 17622.716 -22373.7 301.00517 248.62947 10963.73 0.99620172
|
|
142000 512.73596 -3446.6473 636.31959 -4082.9669 730.55183 17564.129 -22379.806 293.23082 -702.18386 10782.647 1.0129318
|
|
143000 516.42093 -3321.8765 645.1326 -3967.0091 693.28175 17715.124 -22377.082 297.29206 -865.64293 10821.358 1.0093083
|
|
144000 520.15798 -3364.4664 640.84807 -4005.3145 752.40013 17613.329 -22372.491 295.31765 -179.35627 10909.293 1.0011727
|
|
145000 523.8145 -3337.9865 682.88847 -4020.875 760.2531 17593.718 -22377.119 314.69084 9.8052567 11082.527 0.98552312
|
|
146000 527.50314 -3383.8309 637.50025 -4021.3312 722.65314 17629.571 -22376.149 293.77489 -234.68143 10694.887 1.0212438
|
|
147000 531.19409 -3394.0193 632.77732 -4026.7967 770.46043 17576.915 -22377.499 291.59846 424.79573 10821.39 1.0093054
|
|
148000 534.8362 -3454.2235 625.58836 -4079.8119 769.80674 17527.728 -22380.493 288.28562 173.17141 10666.895 1.0239237
|
|
149000 538.45789 -3382.6939 655.21391 -4037.9078 758.51054 17575.568 -22374.648 301.93776 226.91332 10744.634 1.0165155
|
|
SHAKE stats (type/ave/delta/count) on step 150000
|
|
3 1.99999 5.12655e-06 1080
|
|
4 328.410 0.000401962 360
|
|
150000 542.10492 -3231.1078 665.68235 -3896.7902 717.53604 17752.009 -22370.166 306.76186 914.76336 10786.969 1.012526
|
|
151000 545.78286 -3400.7073 634.22775 -4034.935 763.1033 17573.606 -22374.717 292.26685 11.661207 10841.54 1.0074294
|
|
152000 549.56096 -3407.4423 638.66689 -4046.1092 801.69794 17528.051 -22377.402 294.31251 873.55536 10754.417 1.0155907
|
|
153000 553.20038 -3420.2052 625.0661 -4045.2712 760.29064 17566.296 -22374.214 288.04495 73.177588 10805.147 1.0108226
|
|
154000 556.90684 -3402.3852 631.52113 -4033.9064 776.27306 17561.496 -22376.006 291.01958 576.27661 10913.836 1.000756
|
|
155000 560.63352 -3387.9858 650.6158 -4038.6016 754.02522 17582.5 -22378.834 299.81884 -340.77731 10984.596 0.9943094
|
|
156000 564.35885 -3425.5941 623.2073 -4048.8014 699.91972 17624.675 -22375.776 287.18837 -1285.772 10950.903 0.99736862
|
|
157000 568.0613 -3368.2945 643.33513 -4011.6296 748.002 17616.299 -22379.293 296.46374 609.42786 10578.667 1.0324634
|
|
158000 571.71323 -3407.5051 645.54721 -4053.0523 749.50891 17572.421 -22377.815 297.48312 -195.21399 10807.232 1.0106276
|
|
159000 575.42375 -3386.2723 636.28825 -4022.5605 753.68152 17601.144 -22380.255 293.21638 -258.32456 10950.321 0.99742165
|
|
SHAKE stats (type/ave/delta/count) on step 160000
|
|
3 1.99985 4.27772e-06 1080
|
|
4 328.410 0.000389628 360
|
|
160000 579.02957 -3340.1578 661.25704 -4001.4149 743.05802 17627.604 -22374.669 304.72257 219.87521 10736.858 1.0172517
|
|
161000 582.73354 -3357.6127 653.68336 -4011.296 755.70385 17607.552 -22378.255 301.23245 108.40016 10867.323 1.0050393
|
|
162000 586.51019 -3367.1706 637.93034 -4005.1009 791.44239 17577.38 -22377.694 293.97309 752.99953 10894.176 1.002562
|
|
163000 590.21974 -3348.6237 648.13343 -3996.7572 785.96353 17592.819 -22378.628 298.67491 899.36686 10811.284 1.0102488
|
|
164000 594.06771 -3315.168 639.11136 -3954.2793 761.46169 17653.971 -22373.382 294.51733 308.8318 11170.656 0.97774799
|
|
165000 597.6982 -3367.8404 660.15628 -4027.9966 777.43412 17567.436 -22377.87 304.21532 438.95893 10935.334 0.99878857
|
|
166000 601.34528 -3319.009 635.51691 -3954.5259 735.97772 17682.002 -22377.991 292.86092 207.87457 10687.325 1.0219664
|
|
167000 604.94712 -3357.9884 643.30511 -4001.2935 740.04935 17633.476 -22378.522 296.44991 -214.42404 10849.578 1.0066831
|
|
168000 608.69553 -3317.4665 651.62853 -3969.095 777.49164 17626.332 -22376.744 300.28553 1041.1893 10817.049 1.0097104
|
|
169000 612.33819 -3398.1127 653.03906 -4051.1518 713.52807 17608.709 -22378.043 300.93554 -916.16592 10897.39 1.0022663
|
|
SHAKE stats (type/ave/delta/count) on step 170000
|
|
3 2.00000 6.97709e-06 1080
|
|
4 328.410 0.000420515 360
|
|
170000 615.97215 -3345.1811 653.31626 -3998.4974 760.21498 17614.739 -22376.82 301.06328 68.470402 10900.412 1.0019884
|
|
171000 619.69587 -3391.3243 641.72657 -4033.0509 694.44825 17648.23 -22378.938 295.72248 -843.30121 10608.831 1.0295278
|
|
172000 623.41431 -3416.633 622.28879 -4038.9218 753.14614 17580.839 -22376.552 286.7651 -24.885829 10836.052 1.0079397
|
|
173000 627.1256 -3356.1543 651.36735 -4007.5217 781.49823 17586.628 -22377.851 300.16517 578.49832 10777.046 1.0134583
|
|
174000 630.78794 -3354.9396 678.55716 -4033.4968 795.22659 17548.055 -22379.003 312.69487 815.4602 10799.517 1.0113495
|
|
175000 634.41597 -3387.4519 616.49214 -4003.944 748.43339 17621.638 -22377.125 284.09387 354.36525 10645.076 1.0260224
|
|
176000 638.05379 -3376.5744 616.85501 -3993.4294 790.46153 17588.69 -22375.722 284.26109 949.48556 11030.304 0.99018914
|
|
177000 641.67152 -3323.2433 658.4151 -3981.6584 759.90462 17629.8 -22373.769 303.41294 268.651 10911.217 1.0009962
|
|
178000 645.26687 -3446.9107 632.56764 -4079.4783 768.55426 17528.149 -22379.305 291.50183 -50.753923 10776.206 1.0135373
|
|
179000 648.92298 -3436.7046 608.01463 -4044.7192 769.20067 17562.566 -22378.934 280.18724 580.97622 10578.776 1.0324527
|
|
SHAKE stats (type/ave/delta/count) on step 180000
|
|
3 2.00011 4.15297e-06 1080
|
|
4 328.410 0.000370853 360
|
|
180000 652.62728 -3459.75 623.99811 -4083.7481 794.6521 17497.239 -22379.173 287.5528 665.67571 10674.144 1.0232283
|
|
181000 656.2901 -3396.3369 654.15059 -4050.4875 768.05658 17551.836 -22374.316 301.44776 35.534861 10715.963 1.0192353
|
|
182000 659.94489 -3338.1314 711.19517 -4049.3266 789.81753 17534.068 -22377.949 327.73522 671.29786 10891.456 1.0028123
|
|
183000 663.60581 -3347.8967 664.85324 -4012.7499 739.30861 17620.815 -22375.99 306.37978 -230.39639 10933.848 0.99892435
|
|
184000 667.27942 -3337.0265 670.429 -4007.4555 756.91402 17611.699 -22379.195 308.94922 -28.53677 11051.799 0.98826322
|
|
185000 670.94682 -3410.2647 617.97355 -4028.2383 776.33189 17568.675 -22376.198 284.77654 422.76947 10774.037 1.0137414
|
|
186000 674.6304 -3371.5881 679.6005 -4051.1886 755.36041 17564.105 -22374.758 313.17566 -119.86328 10879.477 1.0039165
|
|
187000 678.33945 -3362.0423 664.68239 -4026.7247 734.25108 17610.885 -22375.287 306.30105 -226.84357 10878.114 1.0040423
|
|
188000 682.0418 -3367.25 643.75453 -4011.0045 692.20189 17673.204 -22379.528 296.65701 -1059.422 10947.412 0.99768668
|
|
189000 685.74172 -3386.003 631.71169 -4017.7147 746.14317 17611.568 -22379.846 291.10739 -375.42049 10999.574 0.99295544
|
|
SHAKE stats (type/ave/delta/count) on step 190000
|
|
3 2.00002 3.86261e-06 1080
|
|
4 328.410 0.000341232 360
|
|
190000 689.44148 -3285.6619 671.81268 -3957.4746 752.547 17663.001 -22377.618 309.58686 307.20299 11108.51 0.98321802
|
|
191000 692.98528 -3329.8881 675.30674 -4005.1949 733.78295 17633.163 -22376.075 311.197 -16.698618 10808.285 1.0105291
|
|
192000 696.50733 -3335.1913 650.67267 -3985.8639 763.88086 17623.473 -22379.034 299.84505 279.4759 10937.246 0.99861397
|
|
193000 699.92375 -3337.6188 676.55948 -4014.1782 699.013 17658.86 -22377.42 311.77429 -1494.8302 11182.148 0.97674322
|
|
194000 702.57441 -3354.3545 641.53017 -3995.8847 695.76158 17679.794 -22375.126 295.63198 -1119.6206 11018.786 0.99122411
|
|
195000 706.02018 -3411.639 621.48002 -4033.1191 716.08944 17625.392 -22377.286 286.3924 -911.3457 10979.165 0.99480126
|
|
196000 708.90751 -3383.4621 660.30648 -4043.7686 872.24547 17454.674 -22376.681 304.28453 2136.7005 10771.767 1.013955
|
|
197000 711.52156 -3386.5115 670.19417 -4056.7056 760.93506 17560.566 -22380.517 308.84101 158.41168 10823.003 1.009155
|
|
198000 714.91284 -3450.088 614.87136 -4064.9593 726.70477 17584.682 -22379.201 283.34698 -979.39445 10865.933 1.0051679
|
|
199000 718.46746 -3458.7757 597.37142 -4056.1471 730.66024 17588.575 -22379.359 275.2826 -873.96941 10865.087 1.0052462
|
|
SHAKE stats (type/ave/delta/count) on step 200000
|
|
3 2.00000 4.61980e-06 1080
|
|
4 328.410 0.000388052 360
|
|
200000 721.83366 -3405.1733 638.13896 -4043.3123 749.52129 17581.382 -22376.88 294.06923 -473.19151 10897.643 1.0022431
|
|
201000 725.20376 -3406.1486 625.43652 -4031.5851 767.78245 17572.659 -22376.275 288.21565 315.6761 10922.602 0.99995286
|
|
202000 728.60534 -3386.2953 621.14784 -4007.4431 721.31704 17643.213 -22374.979 286.23932 -240.09545 10706.346 1.0201507
|
|
203000 731.9615 -3367.8835 645.55329 -4013.4367 739.24296 17619.02 -22376.162 297.48592 -677.40847 10990.808 0.99374742
|
|
204000 734.72809 -3380.5454 653.07678 -4033.6222 764.29032 17576.594 -22377.798 300.95292 19.604677 10848.418 1.0067907
|
|
205000 738.11629 -3366.0959 638.65661 -4004.7525 760.7429 17608.603 -22379.718 294.30777 305.17262 10939.196 0.99843593
|
|
206000 741.11255 -3370.4903 662.21738 -4032.7077 778.76392 17559.481 -22373.163 305.16512 456.57949 10849.564 1.0066844
|
|
207000 743.86814 -3444.8879 633.22562 -4078.1135 765.58273 17527.909 -22376.129 291.80505 -718.20321 10955.696 0.99693229
|
|
208000 746.62764 -3351.3061 673.85493 -4025.161 709.30871 17637.221 -22375.617 310.52797 -474.49466 10845.197 1.0070897
|
|
209000 748.8693 -3352.4561 654.72366 -4007.1798 801.49463 17565.6 -22376.875 301.71184 994.65732 11125.635 0.98170458
|
|
SHAKE stats (type/ave/delta/count) on step 210000
|
|
3 2.00000 3.60858e-06 1080
|
|
4 328.410 0.000382070 360
|
|
210000 751.77733 -3394.4342 632.64962 -4027.0838 767.15424 17582.474 -22381.034 291.53961 105.83741 10825.668 1.0089065
|
|
211000 755.16773 -3362.8409 654.8463 -4017.6872 728.52582 17625.265 -22373.935 301.76835 -493.6754 10978.425 0.99486827
|
|
212000 757.69052 -3367.5371 661.2783 -4028.8154 726.20083 17620.283 -22378.175 304.73237 -495.22204 10983.343 0.99442277
|
|
213000 759.96833 -3404.384 662.26857 -4066.6525 783.06829 17525.652 -22377.818 305.18871 424.68089 10870.716 1.0047256
|
|
214000 762.75509 -3358.66 658.29003 -4016.9501 796.40404 17557.488 -22374.717 303.35531 721.64567 10878.739 1.0039847
|
|
215000 765.87228 -3307.4041 648.28962 -3955.6937 761.05722 17656.989 -22376.547 298.74689 402.19829 11142.153 0.98024918
|
|
216000 768.98738 -3400.3687 632.33788 -4032.7065 783.32489 17556.01 -22375.19 291.39595 1280.0655 10608 1.0296085
|
|
217000 772.36656 -3399.9266 635.21743 -4035.1441 781.83152 17554.846 -22373.976 292.72292 582.08478 10878.152 1.0040388
|
|
218000 775.96672 -3336.5376 647.15269 -3983.6903 775.92498 17614.83 -22378.937 298.22296 693.57426 10771.98 1.013935
|
|
219000 779.46205 -3397.8912 651.984 -4049.8751 786.78411 17537.885 -22377.551 300.44934 211.91162 10755.545 1.0154843
|
|
SHAKE stats (type/ave/delta/count) on step 220000
|
|
3 2.00004 7.04245e-06 1080
|
|
4 328.410 0.000511745 360
|
|
220000 782.9801 -3368.2247 679.38096 -4047.6057 776.67626 17549.65 -22376.303 313.0745 670.09931 10751.072 1.0159068
|
|
221000 786.42958 -3389.6342 647.82571 -4037.4599 743.85826 17594.99 -22380.191 298.53311 310.82898 10729.662 1.0179339
|
|
222000 789.92525 -3377.6173 664.34281 -4041.9602 763.32466 17566.856 -22375.513 306.14457 434.23705 10666.302 1.0239807
|
|
223000 793.4642 -3411.4704 649.69462 -4061.165 760.94528 17552.661 -22379.246 299.39434 -661.84452 11021.87 0.99094677
|
|
224000 797.01546 -3361.6114 649.05642 -4010.6678 718.52851 17647.84 -22379.293 299.10025 -1063.5649 11149.537 0.97960006
|
|
225000 800.58172 -3380.5202 655.87651 -4036.3968 744.97225 17592.598 -22378.252 302.2431 21.775209 10761.375 1.0149341
|
|
226000 804.10539 -3360.6203 662.02242 -4022.6427 715.0826 17633.31 -22373.463 305.07528 -1230.9479 11070.804 0.98656676
|
|
227000 807.69821 -3439.437 642.16329 -4081.6003 808.94983 17483.148 -22376.04 295.92373 192.24205 11004.264 0.99253222
|
|
228000 811.24065 -3363.2147 651.74362 -4014.9583 765.4419 17589.005 -22374.256 300.33857 558.32931 10926.161 0.99962715
|
|
229000 814.79956 -3432.681 619.4506 -4052.1316 748.32752 17573.483 -22376.744 285.4572 -319.05084 10979.347 0.99478473
|
|
SHAKE stats (type/ave/delta/count) on step 230000
|
|
3 2.00013 3.92954e-06 1080
|
|
4 328.410 0.000433522 360
|
|
230000 818.30767 -3435.5313 590.48376 -4026.015 741.14544 17607.886 -22377.157 272.10861 -266.62033 10739.351 1.0170155
|
|
231000 821.80273 -3367.7499 641.9471 -4009.697 749.81378 17615.741 -22377.82 295.8241 119.80785 10838.827 1.0076816
|
|
232000 825.30766 -3371.0482 650.26371 -4021.3119 857.91812 17495.975 -22378.632 299.65659 2298.5178 10922.277 0.99998257
|
|
233000 828.80497 -3427.4111 619.39964 -4046.8108 776.47989 17549.396 -22376.82 285.43371 156.03247 10848.441 1.0067886
|
|
234000 832.33965 -3344.3935 692.31604 -4036.7096 859.18482 17472.124 -22370.481 319.03528 1865.7103 10877.027 1.0041427
|
|
235000 835.82589 -3395.8106 626.00359 -4021.8142 738.9671 17609.331 -22376.494 288.47697 -399.81497 10809.384 1.0104264
|
|
236000 839.32159 -3364.1167 651.7602 -4015.8769 746.01713 17610.527 -22377 300.34621 403.74026 10721.742 1.0186859
|
|
237000 842.80748 -3370.6517 669.2116 -4039.8633 775.53929 17558.799 -22377.949 308.38822 628.17268 10739.251 1.017025
|
|
238000 846.2729 -3361.5653 641.31852 -4002.8838 803.71026 17567.158 -22376.928 295.53444 1122.92 10852.417 1.0064197
|
|
239000 849.90809 -3348.7369 665.28117 -4014.018 761.11044 17599.389 -22378.539 306.57699 273.89534 10771.018 1.0140255
|
|
SHAKE stats (type/ave/delta/count) on step 240000
|
|
3 2.00014 4.97195e-06 1080
|
|
4 328.410 0.000691942 360
|
|
240000 853.57069 -3397.2707 653.32219 -4050.5929 796.22058 17527.862 -22378.746 301.06601 994.9487 10757.654 1.0152852
|
|
241000 857.21367 -3419.0136 654.24962 -4073.2632 722.85864 17578.498 -22377.646 301.49339 -952.6091 10724.138 1.0184583
|
|
242000 860.83165 -3292.0021 694.99014 -3986.9922 723.46451 17656.617 -22372.087 320.26757 -85.678368 10674.766 1.0231687
|
|
243000 864.4471 -3359.6676 644.79455 -4004.4621 718.05921 17649.07 -22374.9 297.13628 -479.03857 10917.674 1.0004042
|
|
244000 868.03626 -3387.7892 644.35503 -4032.1442 772.44802 17567.873 -22376.018 296.93374 500.93395 10644.86 1.0260433
|
|
245000 871.67927 -3401.6841 622.81905 -4024.5031 725.39395 17622.638 -22376.587 287.00945 -589.85257 10748.166 1.0161814
|
|
246000 875.34593 -3365.3862 686.40162 -4051.7879 791.40524 17530.357 -22378.94 316.30978 785.78022 10822.258 1.0092244
|
|
247000 879.09694 -3358.5968 662.13539 -4020.7322 711.71143 17642.435 -22379.255 305.12734 -869.17535 10861.101 1.0056151
|
|
248000 882.80982 -3293.2133 686.79621 -3980.0095 697.5132 17693.684 -22376.682 316.49162 -442.717 10794.139 1.0118534
|
|
249000 886.55199 -3397.0061 616.39201 -4013.3981 784.99757 17573.227 -22375.681 284.04773 1004.6421 10737.007 1.0172376
|
|
SHAKE stats (type/ave/delta/count) on step 250000
|
|
3 1.99987 9.95189e-06 1080
|
|
4 328.410 0.000791157 360
|
|
250000 890.02338 -3313.4103 679.74155 -3993.1518 721.95618 17661.029 -22378.994 313.24066 -323.74424 10916.533 1.0005087
|
|
251000 893.54341 -3382.093 669.95681 -4052.0498 762.23641 17558.133 -22376.139 308.73163 183.74221 10623.976 1.0280601
|
|
252000 897.2484 -3394.0593 674.23031 -4068.2896 767.92805 17537.352 -22378.888 310.70096 77.097898 10647.461 1.0257926
|
|
253000 900.92535 -3386.3888 637.4484 -4023.8372 755.72554 17595.128 -22377.913 293.751 -97.360045 10906.205 1.0014563
|
|
254000 904.59329 -3373.8984 629.81738 -4003.7158 765.10311 17607.534 -22380.096 290.23445 42.542287 11095.156 0.98440133
|
|
255000 908.19548 -3390.2347 638.97093 -4029.2056 778.18364 17568.133 -22378.838 294.45262 340.75928 10759.78 1.0150846
|
|
256000 911.90315 -3306.8296 661.70239 -3968.532 747.42801 17655.494 -22374.809 304.9278 645.15799 10712.06 1.0196066
|
|
257000 915.5485 -3396.721 648.26897 -4044.99 790.83613 17535.097 -22376.469 298.73737 1110.5154 10613 1.0291234
|
|
258000 919.17035 -3361.2778 669.39032 -4030.6681 718.03316 17623.669 -22376.794 308.47058 -728.46892 11003.224 0.99262604
|
|
259000 922.84811 -3400.2888 675.53968 -4075.8285 769.93996 17530.907 -22380.479 311.30434 113.61692 10828.973 1.0085986
|
|
SHAKE stats (type/ave/delta/count) on step 260000
|
|
3 1.99989 4.16809e-06 1080
|
|
4 328.410 0.000373173 360
|
|
260000 926.58148 -3426.0851 642.65821 -4068.7434 777.25731 17527.185 -22377.275 296.1518 468.01925 10734.007 1.0175219
|
|
261000 930.29253 -3376.6886 662.15262 -4038.8412 752.57906 17581.475 -22376.102 305.13528 50.047658 10692.617 1.0214606
|
|
262000 933.37942 -3340.141 645.54027 -3985.6813 725.4287 17662.199 -22377.346 297.47992 -349.79675 10811.24 1.0102529
|
|
263000 937.08633 -3336.4993 641.22612 -3977.7254 737.31603 17659.509 -22377.487 295.49186 124.26844 10700.211 1.0207356
|
|
264000 940.75975 -3401.0883 644.2147 -4045.303 721.64913 17606.037 -22376.874 296.86907 -562.75682 10842.306 1.0073583
|
|
265000 944.39737 -3332.2229 639.67829 -3971.9012 752.22326 17647.531 -22375.419 294.77858 176.92715 11014.121 0.99164394
|
|
266000 947.99931 -3326.2367 684.25072 -4010.4875 720.87747 17644.067 -22378.119 315.3186 -891.27001 11018.683 0.99123338
|
|
267000 951.65201 -3423.0997 630.53005 -4053.6297 730.38281 17592.103 -22378.193 290.56286 -1170.5748 11068.804 0.98674497
|
|
268000 955.39486 -3364.2356 653.12158 -4017.3571 694.50724 17663.213 -22377.593 300.97356 -728.52863 10680.001 1.0226672
|
|
269000 959.13758 -3379.173 642.41127 -4021.5842 712.02877 17641.586 -22377.767 296.038 -1087.3795 11047.491 0.98864866
|
|
SHAKE stats (type/ave/delta/count) on step 270000
|
|
3 2.00018 6.28217e-06 1080
|
|
4 328.410 0.000814487 360
|
|
270000 962.74577 -3352.2226 662.68657 -4014.9092 776.11446 17579.072 -22374.403 305.38133 124.51388 10959.039 0.99662813
|
|
271000 966.5177 -3372.2142 661.62586 -4033.8401 784.2197 17560.216 -22380.235 304.89254 711.21672 10777.322 1.0134323
|
|
272000 970.22177 -3370.1677 649.07565 -4019.2434 746.37478 17607.386 -22376.24 299.10911 -84.737261 10866.863 1.0050819
|
|
273000 973.90257 -3360.7078 646.50089 -4007.2087 766.65423 17595.43 -22375.508 297.9226 206.97491 10928.579 0.99940594
|
|
274000 977.48565 -3329.8649 649.32683 -3979.1917 802.29651 17592.102 -22376.606 299.22486 1196.3812 11002.953 0.99265048
|
|
275000 981.13079 -3363.037 645.91014 -4008.9471 700.93873 17660.561 -22378.127 297.65037 -745.00138 10717.24 1.0191138
|
|
276000 984.74432 -3420.2688 678.8255 -4099.0943 747.1014 17529.496 -22378.52 312.81853 -547.53402 10768.182 1.0142926
|
|
277000 988.38619 -3395.811 651.78603 -4047.597 799.24988 17528.18 -22379.137 300.35811 1029.4057 10805.888 1.0107533
|
|
278000 992.02736 -3360.2204 634.94252 -3995.1629 785.97511 17590.692 -22377.509 292.59623 740.22376 10948.071 0.99762663
|
|
279000 995.68993 -3370.121 654.89813 -4025.0191 771.25469 17580.95 -22379.571 301.79224 220.38787 10919.547 1.0002326
|
|
SHAKE stats (type/ave/delta/count) on step 280000
|
|
3 2.00001 9.81931e-06 1080
|
|
4 328.410 0.00102413 360
|
|
280000 999.37451 -3343.7385 675.15236 -4018.8908 746.92941 17604.324 -22375.15 311.12586 298.19915 10673.286 1.0233106
|
|
281000 1003.1801 -3348.0065 659.28221 -4007.2887 732.56708 17632.105 -22375.072 303.81253 -346.01886 10996.373 0.99324451
|
|
282000 1006.9361 -3372.7338 633.43226 -4006.1661 734.42995 17631.38 -22375.965 291.90027 -359.31674 10759.314 1.0151286
|
|
283000 1010.6797 -3306.8379 708.88481 -4015.7227 757.32585 17602.499 -22377.924 326.67056 288.98959 10836.428 1.0079047
|
|
284000 1014.4083 -3391.5084 632.91415 -4024.4226 745.98719 17603.369 -22377.965 291.66151 65.192578 10732.783 1.0176379
|
|
285000 1018.1729 -3402.6859 645.56017 -4048.2461 736.79502 17587.697 -22375.737 297.48909 -356.11342 10746.354 1.0163528
|
|
286000 1021.8324 -3403.0544 639.61281 -4042.6672 752.58732 17578.248 -22377.043 294.74841 -239.50139 10941.759 0.99820207
|
|
287000 1025.568 -3393.5936 657.61596 -4051.2095 745.4259 17578.202 -22379.003 303.04468 -465.77853 10864.775 1.005275
|
|
288000 1029.3303 -3401.641 658.6776 -4060.3186 812.39625 17500.985 -22377.038 303.53391 1163.5542 10748.464 1.0161533
|
|
289000 1033.0049 -3419.541 629.3869 -4048.9279 783.66297 17543.418 -22378.652 290.03608 415.56404 10850.042 1.00664
|
|
SHAKE stats (type/ave/delta/count) on step 290000
|
|
3 1.99994 9.12695e-06 1080
|
|
4 328.410 0.000994991 360
|
|
290000 1036.6266 -3367.0977 646.20805 -4013.3057 837.24213 17520.583 -22375.58 297.78765 1538.1653 10868.261 1.0049526
|
|
291000 1040.3078 -3366.5415 682.11638 -4048.6579 822.68361 17498.082 -22373.489 314.33504 1443.7383 10800.669 1.0112417
|
|
292000 1043.8015 -3347.083 638.70013 -3985.7831 752.59497 17629.489 -22370.688 294.32783 -171.73563 11012.421 0.99179709
|
|
293000 1047.3275 -3346.3997 656.37635 -4002.7761 724.54177 17645.121 -22376.071 302.47344 -459.5021 10897.121 1.002291
|
|
294000 1050.4596 -3380.1667 638.6045 -4018.7712 786.59694 17571.904 -22380.063 294.28376 1304.1514 10614.471 1.0289808
|
|
295000 1053.5246 -3307.6418 648.24806 -3955.8898 708.45716 17707.973 -22375.936 298.72773 -429.44894 11084.907 0.98531154
|
|
296000 1057.0097 -3416.8481 630.68795 -4047.5361 748.06823 17576.848 -22375.81 290.63563 -276.85657 10817.06 1.0097093
|
|
297000 1060.4543 -3335.87 659.73464 -3995.6046 727.21902 17643.61 -22370.682 304.02101 -486.7878 11033.769 0.98987815
|
|
298000 1063.6184 -3400.3153 674.75885 -4075.0741 816.45098 17481.826 -22377.709 310.94452 983.18274 10829.356 1.0085629
|
|
299000 1066.7904 -3396.9885 636.94554 -4033.9341 794.96535 17545.949 -22379.579 293.51927 883.66399 10716.315 1.0192017
|
|
SHAKE stats (type/ave/delta/count) on step 300000
|
|
3 1.99973 3.78176e-06 1080
|
|
4 328.410 0.000352733 360
|
|
300000 1069.1519 -3328.0877 624.37356 -3952.4613 757.12418 17660.061 -22374.956 287.72581 628.53272 10869.968 1.0047948
|
|
301000 1072.6421 -3409.7493 640.41256 -4050.1619 797.71438 17524.746 -22376.932 295.11695 678.02909 10984.991 0.99427359
|
|
302000 1076.1591 -3404.1638 640.88923 -4045.0531 734.81238 17594.277 -22378.621 295.33661 -364.41524 10724.136 1.0184584
|
|
303000 1079.7796 -3389.0095 632.82572 -4021.8352 801.60874 17548.593 -22376.142 291.62076 1081.0495 10817.385 1.009679
|
|
304000 1083.3921 -3392.0292 619.59813 -4011.6273 712.90021 17648.41 -22377.316 285.52518 -957.60607 11184.629 0.97652656
|
|
305000 1086.411 -3357.8343 669.23714 -4027.0715 798.02823 17545.719 -22376.707 308.39999 911.92436 10861.381 1.0055891
|
|
306000 1090.1429 -3321.4422 681.03799 -4002.4802 758.14075 17613.459 -22379.172 313.83809 427.35674 10723.76 1.0184942
|
|
307000 1093.9487 -3378.03 646.28661 -4024.3166 766.77302 17579.852 -22378.3 297.82385 164.31575 11022.02 0.99093334
|
|
308000 1097.6782 -3383.3921 666.23022 -4049.6223 804.77241 17520.887 -22378.725 307.01433 1256.9123 10719.489 1.0188999
|
|
309000 1101.3133 -3367.8384 667.05021 -4034.8886 723.73421 17609.6 -22373.694 307.3922 -1093.8397 10859.904 1.0057259
|
|
SHAKE stats (type/ave/delta/count) on step 310000
|
|
3 1.99994 8.58720e-06 1080
|
|
4 328.410 0.00102266 360
|
|
310000 1105.0333 -3438.2765 646.01765 -4084.2942 789.9833 17498.31 -22375.331 297.69991 220.48676 10742.627 1.0167054
|
|
311000 1108.7462 -3389.0884 658.41335 -4047.5017 768.78143 17553.541 -22373.585 303.41214 172.77626 10771.13 1.014015
|
|
312000 1112.597 -3343.6927 678.58957 -4022.2822 778.96953 17570.805 -22378.309 312.7098 327.25137 10885.66 1.0033463
|
|
313000 1116.2976 -3381.2541 664.02916 -4045.2833 707.6485 17619.339 -22376.698 306.00003 -924.68346 10753.15 1.0157105
|
|
314000 1120.0253 -3444.4373 615.20189 -4059.6392 756.14622 17558.462 -22376.854 283.49929 -7.4866801 10775.397 1.0136134
|
|
315000 1123.8199 -3410.3658 619.77647 -4030.1422 725.0371 17615.393 -22376.405 285.60737 -607.05418 10824.645 1.0090018
|
|
316000 1127.6954 -3354.9947 657.89182 -4012.8865 749.2538 17609.754 -22374.83 303.1718 -253.7465 10909.62 1.0011428
|
|
317000 1131.4241 -3405.3228 677.47266 -4082.7954 827.37562 17464.716 -22377.682 312.19511 1301.6039 10637.165 1.0267855
|
|
318000 1135.1263 -3384.1447 631.81092 -4015.9556 744.78355 17614.905 -22379.315 291.15312 -116.39496 10757.855 1.0152662
|
|
319000 1138.764 -3346.2949 631.57301 -3977.8679 706.28485 17690.676 -22377.054 291.04348 -862.09034 11120.675 0.98214245
|
|
SHAKE stats (type/ave/delta/count) on step 320000
|
|
3 1.99996 5.66678e-06 1080
|
|
4 328.410 0.000662807 360
|
|
320000 1142.3977 -3434.1415 624.60721 -4058.7487 744.54 17570.993 -22379.197 287.83348 -384.59384 10771.46 1.0139839
|
|
321000 1146.0498 -3371.0202 678.23209 -4049.2523 759.75612 17563.046 -22376.287 312.54507 -299.38022 10998.808 0.99302457
|
|
322000 1149.6723 -3349.0045 659.47124 -4008.4758 734.60278 17627.71 -22377.431 303.89964 297.14966 10749.575 1.0160482
|
|
323000 1153.2794 -3383.4538 639.73245 -4023.1863 740.05645 17609.408 -22376.072 294.80354 -563.06267 11000.841 0.99284112
|
|
324000 1156.8825 -3348.6108 663.2033 -4011.8141 710.15903 17652.965 -22378.631 305.61946 -804.33044 10973.542 0.99531095
|
|
325000 1160.4921 -3394.366 632.01216 -4026.3782 806.92565 17539.613 -22377.615 291.24585 1392.2083 10797.813 1.0115092
|
|
326000 1164.1709 -3394.6014 651.00047 -4045.6019 755.52513 17568.083 -22374.323 299.99611 -235.9732 10938.807 0.99847145
|
|
327000 1167.8671 -3361.8069 658.11566 -4019.9226 776.50068 17578.675 -22378.17 303.27495 818.90026 10702.994 1.0204703
|
|
328000 1171.5598 -3373.2416 665.6491 -4038.8907 734.43403 17601.617 -22378.283 306.74654 -855.62397 11026.012 0.99057458
|
|
329000 1175.228 -3360.3226 665.88522 -4026.2078 758.32284 17590.75 -22378.483 306.85535 200.35987 10809.22 1.0104417
|
|
SHAKE stats (type/ave/delta/count) on step 330000
|
|
3 2.00014 5.00204e-06 1080
|
|
4 328.410 0.000417154 360
|
|
330000 1178.9267 -3366.6042 658.0826 -4024.6868 758.90487 17591.992 -22377.866 303.25972 206.71836 10872.161 1.0045921
|
|
331000 1182.5287 -3330.11 688.68578 -4018.7957 752.19592 17605.621 -22378.934 317.36237 139.86664 10804.57 1.0108766
|
|
332000 1186.019 -3368.1289 635.28878 -4003.4177 771.75612 17597.281 -22376.985 292.7558 572.47262 10768.164 1.0142943
|
|
333000 1189.6995 -3383.7162 641.25599 -4024.9722 730.52241 17616.214 -22375.249 295.50563 -117.89835 10633.499 1.0271395
|
|
334000 1193.3841 -3329.656 654.78072 -3984.4367 661.57631 17723.987 -22377.596 301.73814 -1515.0502 10755.565 1.0154824
|
|
335000 1197.0761 -3342.998 671.96283 -4014.9608 741.43168 17617.233 -22378.397 309.65605 -235.73971 10963.013 0.9962669
|
|
336000 1200.735 -3425.1382 628.46141 -4053.5996 766.55908 17544.217 -22373.676 289.60959 326.16039 10672.53 1.0233831
|
|
337000 1204.3972 -3359.6798 638.66283 -3998.3426 716.08705 17656.336 -22376.364 294.31064 -757.59853 11183.955 0.97658534
|
|
338000 1208.0053 -3335.3913 658.40224 -3993.7935 747.41927 17627.812 -22374.781 303.40702 -340.48521 11092.692 0.98462003
|
|
339000 1211.7274 -3395.3319 633.78546 -4029.1173 680.68707 17665.751 -22379.367 292.06303 -1752.8057 10977.178 0.99498133
|
|
SHAKE stats (type/ave/delta/count) on step 340000
|
|
3 1.99998 8.26960e-06 1080
|
|
4 328.410 0.000863398 360
|
|
340000 1215.3749 -3387.7079 637.90478 -4025.6127 735.0615 17610.171 -22374.174 293.96131 -549.16818 10986.369 0.99414892
|
|
341000 1219.049 -3353.7868 676.06219 -4029.849 705.94865 17637.432 -22377.775 311.54513 -1322.8322 11035.499 0.98972293
|
|
342000 1222.8567 -3309.9574 627.48293 -3937.4403 722.48576 17708.05 -22375.352 289.15868 -173.64187 10914.065 1.000735
|
|
343000 1226.575 -3355.7001 628.96034 -3984.6604 704.58364 17677.4 -22374.441 289.83951 -438.58756 10799.353 1.011365
|
|
344000 1230.2613 -3396.9243 639.66804 -4036.5924 749.00432 17588.611 -22379.012 294.77386 -120.83228 10878.98 1.0039624
|
|
345000 1234.1078 -3463.9323 613.98092 -4077.9132 794.34498 17498.469 -22376.347 282.93664 486.2665 10850.33 1.0066133
|
|
346000 1237.8092 -3456.0742 620.04655 -4076.1207 776.09179 17514.377 -22372.031 285.73183 -220.33959 10914.452 1.0006995
|
|
347000 1241.6159 -3415.457 664.01432 -4079.4713 800.01853 17494.209 -22376.439 305.99319 320.65256 10849.051 1.006732
|
|
348000 1244.9651 -3413.6875 627.9232 -4041.6107 791.79689 17536.129 -22374.878 289.36157 596.56577 10866.64 1.0051025
|
|
349000 1248.7112 -3365.5165 640.80821 -4006.3247 733.32459 17630.083 -22374.626 295.29928 -414.02401 10897.481 1.0022579
|
|
SHAKE stats (type/ave/delta/count) on step 350000
|
|
3 1.99999 1.18060e-05 1080
|
|
4 328.410 0.000822245 360
|
|
350000 1252.4396 -3392.0286 651.57565 -4043.6043 799.57232 17529.471 -22378.586 300.26117 375.52468 11050.457 0.98838329
|
|
351000 1256.293 -3385.259 683.71662 -4068.9756 822.93536 17482.24 -22378.375 315.07247 1207.3135 10787.05 1.0125184
|
|
352000 1260.0641 -3380.555 638.69632 -4019.2513 784.44048 17569.578 -22380.397 294.32607 556.93461 10931.868 0.99910525
|
|
353000 1263.7928 -3419.3475 672.33458 -4091.6821 779.25659 17504.591 -22379.672 309.82736 266.39826 10729.221 1.0179758
|
|
354000 1267.5514 -3350.2036 680.06377 -4030.2673 771.24029 17570.106 -22376.947 313.38915 506.61527 10744.399 1.0165377
|
|
355000 1271.2542 -3421.5919 630.98988 -4052.5818 821.82014 17496.502 -22376.519 290.77476 1268.5913 10860.429 1.0056773
|
|
356000 1274.9322 -3404.8712 666.9474 -4071.8186 742.24913 17560.374 -22378.169 307.34482 -736.58435 10804.984 1.0108379
|
|
357000 1278.6109 -3383.9384 672.73013 -4056.6685 741.31569 17574.436 -22377.607 310.00964 -669.13845 10966.232 0.9959744
|
|
358000 1282.3426 -3345.7889 655.93872 -4001.7277 746.52172 17624.901 -22376.882 302.27177 -360.89805 11051.359 0.98830259
|
|
359000 1286.1219 -3353.3634 638.94595 -3992.3094 731.89387 17640.413 -22370.115 294.44111 132.25407 10797.289 1.0115583
|
|
SHAKE stats (type/ave/delta/count) on step 360000
|
|
3 1.99993 4.35268e-06 1080
|
|
4 328.410 0.000432971 360
|
|
360000 1289.7013 -3386.5041 644.23506 -4030.7391 757.69819 17588.188 -22380.066 296.87845 -102.2375 10843.71 1.0072279
|
|
361000 1293.4877 -3391.135 657.07182 -4048.2068 751.44974 17573.993 -22377.4 302.79393 -670.27043 10907.584 1.0013296
|
|
362000 1297.1263 -3385.7803 635.99476 -4021.775 748.62203 17599.621 -22375.506 293.08113 157.58822 10825.244 1.008946
|
|
363000 1300.8314 -3329.295 679.23811 -4008.5331 738.78737 17624.336 -22374.615 313.00867 -62.401319 10861.572 1.0055715
|
|
364000 1304.543 -3343.5415 660.07104 -4003.6125 739.40426 17630.803 -22377.229 304.17604 -332.86307 10839.696 1.0076008
|
|
365000 1308.1368 -3284.006 688.35948 -3972.3655 788.23553 17614.908 -22380.127 317.21201 633.01324 11074.146 0.98626898
|
|
366000 1311.8449 -3404.462 669.80287 -4074.2648 751.0462 17550.082 -22380.844 308.66069 -233.05457 11005.978 0.99237769
|
|
367000 1315.6106 -3292.5052 647.32344 -3939.8287 718.60265 17713.246 -22375.823 298.30165 -604.49302 11172.253 0.97760824
|
|
368000 1319.3483 -3387.7924 640.50775 -4028.3001 733.90027 17608.408 -22375.412 295.16082 -753.23138 10881.978 1.0036858
|
|
369000 1322.9898 -3341.1624 654.34205 -3995.5045 660.04227 17718.476 -22376.205 301.53598 -1427.5266 10843.315 1.0072646
|
|
SHAKE stats (type/ave/delta/count) on step 370000
|
|
3 2.00008 6.66522e-06 1080
|
|
4 328.410 0.000509676 360
|
|
370000 1326.6852 -3367.121 629.04616 -3996.1671 722.10553 17654.738 -22377.302 289.87905 160.78826 10629.008 1.0275735
|
|
371000 1330.5463 -3438.2257 631.98429 -4070.21 744.48586 17558.803 -22377.766 291.23301 -733.49916 10842.727 1.0073192
|
|
372000 1334.357 -3331.2214 629.81334 -3961.0348 740.81747 17666.669 -22372.991 290.23259 -200.82474 11092.005 0.98468103
|
|
373000 1338.0395 -3380.3145 627.53675 -4007.8512 739.23584 17625.928 -22378.085 289.18348 -266.89617 10999.604 0.99295276
|
|
374000 1341.8239 -3339.3223 685.01461 -4024.3369 743.4891 17604.884 -22376.023 315.67061 -0.58342662 10768.371 1.0142748
|
|
375000 1345.5883 -3367.7591 655.41901 -4023.1781 748.41853 17603.479 -22378.827 302.03227 122.51571 10605.476 1.0298535
|
|
376000 1349.1703 -3358.0955 648.05296 -4006.1484 686.21083 17678.671 -22374.518 298.63783 -1217.8385 11000.815 0.99284345
|
|
377000 1352.7015 -3355.1859 656.27081 -4011.4567 777.13115 17582.07 -22374.623 302.4248 714.91603 10813.837 1.0100103
|
|
378000 1356.2234 -3430.0539 646.8143 -4076.8682 816.10637 17477.751 -22376.223 298.06702 808.26411 10804.622 1.0108718
|
|
379000 1359.8249 -3365.6342 662.6138 -4028.248 809.57018 17537.194 -22378.124 305.3478 1186.5217 10810.602 1.0103126
|
|
SHAKE stats (type/ave/delta/count) on step 380000
|
|
3 1.99973 5.45262e-06 1080
|
|
4 328.410 0.000931662 360
|
|
380000 1363.4066 -3327.0423 682.51863 -4009.561 725.87713 17634.834 -22375.143 314.52041 -632.61699 10872.641 1.0045477
|
|
381000 1367.0125 -3365.6536 651.59969 -4017.2533 760.54888 17591.346 -22374.933 300.27224 -191.00926 11014.83 0.99158019
|
|
382000 1370.5197 -3390.0868 656.9356 -4047.0224 756.52238 17569.869 -22377.758 302.73116 -374.95307 11013.149 0.99173149
|
|
383000 1374.1546 -3334.558 635.60974 -3970.1677 756.53603 17644.135 -22375.271 292.9037 280.76366 10986.299 0.99415523
|
|
384000 1377.7422 -3395.8198 636.48946 -4032.3093 801.9906 17536.289 -22376.525 293.3091 1099.1626 10720.809 1.0187745
|
|
385000 1381.3076 -3392.6112 646.22256 -4038.8337 786.55671 17546.459 -22375.493 297.79434 452.85967 10915.942 1.0005629
|
|
386000 1384.8749 -3439.2417 642.08391 -4081.3256 810.62801 17478.763 -22374.717 295.88715 380.40511 11082.213 0.9855511
|
|
387000 1388.4303 -3387.4962 657.82627 -4045.3225 808.56836 17520.375 -22378.77 303.14159 947.2406 10838.825 1.0076818
|
|
388000 1392.0823 -3404.533 642.69806 -4047.231 750.39198 17578.522 -22378.484 296.17017 -325.25695 10924.656 0.99976481
|
|
389000 1395.6779 -3313.7458 656.84103 -3970.5869 736.52895 17663.699 -22374.075 302.68757 -175.20906 11018.493 0.99125053
|
|
SHAKE stats (type/ave/delta/count) on step 390000
|
|
3 2.00026 6.93021e-06 1080
|
|
4 328.410 0.000706160 360
|
|
390000 1399.318 -3383.2072 658.64101 -4041.8482 761.92862 17567.518 -22375.337 303.51705 84.273829 10960.199 0.99652265
|
|
391000 1403.0191 -3355.8211 654.85958 -4010.6806 799.24022 17560.028 -22375.126 301.77448 1108.0593 10817.252 1.0096915
|
|
392000 1406.6842 -3422.5386 615.53104 -4038.0696 750.73065 17588.365 -22380.072 283.65097 -157.30951 10699.212 1.0208309
|
|
393000 1410.3344 -3359.8832 671.83111 -4031.7143 777.9894 17560.118 -22373.062 309.59535 586.19359 10675.053 1.0231412
|
|
394000 1414.0464 -3404.5006 644.78385 -4049.2844 781.82275 17542.633 -22378.223 297.13135 642.2046 10756.74 1.0153715
|
|
395000 1417.7187 -3446.7015 601.67609 -4048.3776 752.63767 17573.889 -22378.826 277.26629 334.27702 10618.706 1.0285704
|
|
396000 1421.3589 -3413.1875 648.56516 -4061.7527 737.874 17577.993 -22380.885 298.87386 -571.05176 10774.982 1.0136524
|
|
397000 1425.0851 -3389.7107 621.47504 -4011.1858 726.5777 17637.491 -22378.406 286.39011 -282.02464 10821.165 1.0093263
|
|
398000 1428.7457 -3451.941 636.96871 -4088.9097 713.49592 17569.486 -22374.73 293.52995 -1166.0488 10721.817 1.0186787
|
|
399000 1432.4277 -3443.5063 599.65967 -4043.1659 754.80236 17578.36 -22379.613 276.33708 -32.560485 10683.791 1.0223044
|
|
SHAKE stats (type/ave/delta/count) on step 400000
|
|
3 2.00004 8.91356e-06 1080
|
|
4 328.410 0.000721895 360
|
|
400000 1436.1059 -3244.5729 693.24237 -3937.8153 751.26165 17681.794 -22373.828 319.46215 444.27869 11031.41 0.99008982
|
|
401000 1439.7249 -3339.9772 639.00747 -3978.9846 724.03054 17670.408 -22377.238 294.46946 -369.31855 11036.909 0.98959657
|
|
402000 1443.3517 -3372.467 645.47183 -4017.9388 739.63594 17615.244 -22375.132 297.44838 8.5719351 10590.187 1.0313403
|
|
403000 1446.9715 -3384.1824 639.79772 -4023.9801 746.2715 17604.789 -22378.366 294.83362 -521.75698 10952.876 0.99718891
|
|
404000 1450.5087 -3340.6554 680.20449 -4020.8599 777.41673 17574.607 -22376.567 313.454 609.55748 10831.03 1.008407
|
|
405000 1452.9692 -3363.2657 661.47885 -4024.7446 719.7203 17633.64 -22381.314 304.82479 -336.86551 10710.976 1.0197097
|
|
406000 1456.0248 -3376.2855 661.32684 -4037.6123 788.67473 17546.593 -22377.756 304.75474 513.0202 10861.322 1.0055946
|
|
407000 1459.2202 -3390.6104 619.89907 -4010.5095 808.64161 17552.992 -22376.767 285.66386 991.22771 10930 0.99927601
|
|
408000 1462.84 -3327.5934 682.04332 -4009.6367 721.34068 17642.016 -22376.846 314.30137 -750.73059 11006.143 0.99236277
|
|
409000 1466.5039 -3302.7056 659.38268 -3962.0883 705.07437 17701.394 -22374.607 303.85882 -801.68706 11109.302 0.98314791
|
|
SHAKE stats (type/ave/delta/count) on step 410000
|
|
3 1.99987 4.53147e-06 1080
|
|
4 328.410 0.000551144 360
|
|
410000 1470.1061 -3382.7446 669.50018 -4052.2447 811.22872 17510.691 -22378.301 308.5212 983.10736 10652.817 1.0252768
|
|
411000 1473.7525 -3370.5978 636.30849 -4006.9063 756.37784 17608.009 -22374.542 293.2257 -35.43125 11032.407 0.99000037
|
|
412000 1477.3837 -3396.2804 670.35731 -4066.6378 790.11474 17516.597 -22378.681 308.91619 745.9137 10640.108 1.0265015
|
|
413000 1481.0764 -3420.3186 654.03553 -4074.3541 742.38767 17558.045 -22378.89 301.39473 9.0621858 10667.024 1.0239114
|
|
414000 1484.7257 -3368.7494 666.13843 -4034.8879 764.06773 17572.216 -22375.476 306.97203 -197.26982 10888.596 1.0030757
|
|
415000 1488.3699 -3355.2872 647.38843 -4002.6756 808.12629 17566.743 -22379.956 298.33159 1333.8319 10786.136 1.0126043
|
|
416000 1491.9868 -3389.915 638.20584 -4028.1209 793.17605 17552.511 -22377.625 294.10005 628.3776 10907.708 1.0013182
|
|
417000 1495.6441 -3335.3092 682.26502 -4017.5742 805.87317 17554.409 -22379.839 314.40354 1122.951 10858.454 1.0058602
|
|
418000 1499.291 -3385.8147 675.2041 -4061.0188 793.93423 17521.113 -22379.24 311.1497 340.42963 10935.125 0.99880765
|
|
419000 1502.9422 -3415.4676 646.61384 -4062.0814 777.13232 17534.418 -22377.467 297.97465 6.8832486 10940.077 0.99835557
|
|
SHAKE stats (type/ave/delta/count) on step 420000
|
|
3 2.00021 3.46550e-06 1080
|
|
4 328.410 0.000433313 360
|
|
420000 1505.4679 -3326.1471 675.16239 -4001.3095 707.2225 17663.26 -22375.051 311.13048 -638.3298 10781.193 1.0130685
|
|
421000 1508.7335 -3403.1478 662.38047 -4065.5283 783.63902 17527.134 -22380.024 305.24028 213.17019 10909.841 1.0011225
|
|
422000 1512.3601 -3322.1895 658.14895 -3980.3384 739.14655 17651.025 -22375.798 303.29029 27.159311 10857.21 1.0059755
|
|
423000 1516.0454 -3416.1902 653.93118 -4070.1214 750.45542 17547.474 -22373.437 301.34665 -434.49967 10807.111 1.0106389
|
|
424000 1519.757 -3373.2332 641.16056 -4014.3937 707.27453 17647.942 -22374.679 295.46165 -1232.2424 10992.677 0.99357846
|
|
425000 1523.4703 -3355.5546 676.90122 -4032.4558 784.44788 17555.028 -22374.612 311.93177 617.03986 10853.123 1.0063543
|
|
426000 1527.1803 -3347.9542 685.55657 -4033.5108 786.79352 17554.015 -22378.058 315.92036 1217.6392 10677.125 1.0229426
|
|
427000 1530.9393 -3326.5145 669.90844 -3996.4229 778.31836 17593.845 -22374.821 308.70934 1179.1485 10607.949 1.0296134
|
|
428000 1534.6694 -3408.7559 620.64737 -4029.4032 776.87318 17565.233 -22377.986 286.00869 284.9222 10857.714 1.0059288
|
|
429000 1538.346 -3387.9685 619.10304 -4007.0715 704.47971 17660.049 -22375.312 285.29703 -1000.738 10851.382 1.0065157
|
|
SHAKE stats (type/ave/delta/count) on step 430000
|
|
3 2.00013 6.37527e-06 1080
|
|
4 328.410 0.000423286 360
|
|
430000 1542.0459 -3368.8865 675.59749 -4044.484 770.82356 17556.599 -22376.775 311.33098 533.5877 10774.471 1.0137005
|
|
431000 1545.6732 -3366.5006 664.82433 -4031.3249 777.55309 17565.704 -22376.85 306.36646 517.32547 10810.1 1.0103594
|
|
432000 1549.3379 -3313.5291 677.14931 -3990.6784 750.16531 17630.718 -22374.617 312.0461 20.401301 10830.504 1.008456
|
|
433000 1552.984 -3301.0268 682.03198 -3983.0588 745.22166 17644.596 -22375.866 314.29615 -232.4429 11081.028 0.98565642
|
|
434000 1555.9483 -3362.0639 658.52128 -4020.5852 758.80852 17591.18 -22373.706 303.46187 425.13899 10790.437 1.0122006
|
|
435000 1559.5035 -3431.4358 613.95548 -4045.3913 760.47674 17571.02 -22379.453 282.92492 36.397153 10905.441 1.0015264
|
|
436000 1562.9888 -3385.6983 646.01834 -4031.7166 773.04484 17569.924 -22377.222 297.70023 206.66662 10882.321 1.0036542
|
|
437000 1566.5584 -3442.9568 631.1857 -4074.1425 713.07524 17590.263 -22379.621 290.865 -994.94846 10790.412 1.0122029
|
|
438000 1570.1048 -3410.152 654.85748 -4065.0095 743.68002 17565.094 -22376.93 301.77351 23.15768 10799.071 1.0113914
|
|
439000 1573.6364 -3363.2269 653.77206 -4016.9989 775.08063 17581.74 -22376.878 301.27332 544.92736 10857.354 1.0059621
|
|
SHAKE stats (type/ave/delta/count) on step 440000
|
|
3 1.99994 6.04020e-06 1080
|
|
4 328.410 0.000458561 360
|
|
440000 1577.2505 -3373.379 657.00331 -4030.3823 736.40123 17609.931 -22379.568 302.76236 -560.1563 10780.036 1.0131772
|
|
441000 1580.9313 -3398.3567 636.00543 -4034.3621 729.0193 17611.066 -22376.138 293.08605 -569.84965 10859.854 1.0057306
|
|
442000 1584.5374 -3363.7445 635.68942 -3999.4339 742.36227 17626.593 -22373.247 292.94042 -34.734942 10889.939 1.002952
|
|
443000 1588.1881 -3345.3533 648.65932 -3994.0126 728.50979 17650.365 -22376.465 298.91725 -905.39196 11270.52 0.96908454
|
|
444000 1591.7802 -3352.0444 641.64391 -3993.6883 711.07197 17668.88 -22377.408 295.68439 -656.82978 10778.681 1.0133046
|
|
445000 1595.3836 -3420.1866 637.8459 -4058.0325 792.42633 17524.885 -22378.259 293.93418 764.54427 10656.417 1.0249305
|
|
446000 1599.0274 -3300.25 673.89798 -3974.148 700.85382 17699.073 -22377.735 310.54781 -658.67647 11012.809 0.99176208
|
|
447000 1602.7107 -3383.6577 664.87032 -4048.528 700.45993 17625.019 -22377.876 306.38766 -1275.1164 10803.661 1.0109616
|
|
448000 1606.3261 -3406.0503 646.88819 -4052.9385 704.83712 17614.457 -22375.323 298.10107 -1111.0069 10874.904 1.0043387
|
|
449000 1609.9992 -3362.0406 632.72219 -3994.7627 772.75574 17604.169 -22375.722 291.57305 850.81249 10806.895 1.0106591
|
|
SHAKE stats (type/ave/delta/count) on step 450000
|
|
3 2.00027 1.34315e-05 1080
|
|
4 328.410 0.00102992 360
|
|
450000 1613.696 -3341.9853 652.91056 -3994.8958 701.07327 17679.457 -22378.469 300.87632 -860.17837 10825.633 1.0089098
|
|
451000 1617.37 -3395.7632 633.43765 -4029.2009 733.85505 17609.046 -22375.141 291.90276 -215.92082 10670.624 1.0235659
|
|
452000 1621.0195 -3385.5604 643.0302 -4028.5906 761.09985 17583.317 -22378.701 296.32322 258.33473 10762.932 1.0147873
|
|
453000 1624.6748 -3409.2877 665.8657 -4075.1534 745.11649 17553.273 -22377.512 306.84635 -271.50844 10705.446 1.0202365
|
|
454000 1628.4212 -3362.3226 648.19985 -4010.5224 798.12498 17563.528 -22378.25 298.70552 1034.3322 10822.796 1.0091743
|
|
455000 1631.6904 -3411.908 657.75098 -4069.659 804.32236 17502.575 -22379.818 303.1069 663.60361 10918.175 1.0003583
|
|
456000 1635.0015 -3437.675 624.82336 -4062.4983 825.34152 17486.978 -22378.003 287.93309 1139.9128 10716.597 1.0191749
|
|
457000 1638.7091 -3414.8552 649.92664 -4064.7818 773.45899 17534.274 -22376.457 299.50126 -9.4348029 10885.287 1.0033807
|
|
458000 1642.3369 -3349.8924 639.42939 -3989.3218 713.71469 17669.505 -22377.261 294.66389 -803.3725 10775.277 1.0136247
|
|
459000 1646.0018 -3415.0102 668.88252 -4083.8928 722.2355 17566.874 -22377.978 308.23657 -1141.3983 10938.442 0.99850484
|
|
SHAKE stats (type/ave/delta/count) on step 460000
|
|
3 2.00009 5.97895e-06 1080
|
|
4 328.410 0.000521429 360
|
|
460000 1649.6454 -3395.9801 656.88024 -4052.8604 730.54968 17588.073 -22375.689 302.70564 -675.03225 10736.526 1.0172832
|
|
461000 1653.2641 -3402.7866 658.73849 -4061.5251 765.2577 17547.097 -22377.85 303.56197 57.881575 10731.604 1.0177497
|
|
462000 1656.8943 -3372.8588 628.66907 -4001.5279 733.77751 17639.559 -22377.762 289.70528 -162.25009 10834.762 1.0080597
|
|
463000 1660.5339 -3309.1007 684.73763 -3993.8383 678.83741 17699.488 -22376.566 315.54297 -1063.7042 10955.838 0.9969193
|
|
464000 1664.2054 -3297.286 652.04453 -3949.3306 727.28958 17695.872 -22376.687 300.47724 205.75869 10923.651 0.99985683
|
|
465000 1667.8436 -3401.952 639.40044 -4041.3524 726.76695 17604.25 -22375.044 294.65055 -996.17702 11033.528 0.98989975
|
|
466000 1671.4132 -3347.4458 667.75952 -4015.2053 740.5005 17621.554 -22382.177 307.71907 41.745769 10778.044 1.0133645
|
|
467000 1675.0798 -3381.7091 650.35822 -4032.0674 747.53314 17593.081 -22378.454 299.70015 65.3386 10793.909 1.011875
|
|
468000 1678.742 -3408.775 675.31192 -4084.0869 777.72929 17513.308 -22377.597 311.19939 464.12227 10475.802 1.0426015
|
|
469000 1682.4479 -3379.4444 633.00977 -4012.4542 734.44827 17629.428 -22379.066 291.70558 9.5777792 10826.843 1.008797
|
|
SHAKE stats (type/ave/delta/count) on step 470000
|
|
3 2.00001 7.20920e-06 1080
|
|
4 328.410 0.000695135 360
|
|
470000 1686.0915 -3419.1879 633.7132 -4052.9011 787.52431 17531.523 -22376.204 292.02973 562.59068 10796.037 1.0116756
|
|
471000 1689.7293 -3411.5583 658.45113 -4070.0094 816.32755 17485.223 -22376.134 303.42954 941.0323 10680.764 1.0225941
|
|
472000 1693.3866 -3409.1438 639.37875 -4048.5226 762.41018 17564.724 -22378.638 294.64055 61.894004 10692.02 1.0215176
|
|
473000 1697.0951 -3396.8248 666.018 -4062.8428 771.40962 17536.237 -22376.046 306.91653 31.357996 10972.979 0.99536206
|
|
474000 1700.753 -3436.8395 609.66546 -4046.5049 766.76769 17551.864 -22371.574 280.94798 333.24379 10803.608 1.0109666
|
|
475000 1704.4057 -3256.8232 698.73748 -3955.5606 794.45432 17616.999 -22373.531 321.99443 1245.5282 10869.806 1.0048098
|
|
476000 1708.0292 -3290.9286 671.98729 -3962.9159 668.34352 17736.616 -22376.07 309.66732 -1459.9138 11079.219 0.98581736
|
|
477000 1711.6941 -3311.6876 680.15221 -3991.8399 788.52715 17591.916 -22378.659 313.42991 749.12978 11152.77 0.97931609
|
|
478000 1715.443 -3345.1408 638.14371 -3983.2845 738.01255 17649.621 -22376.435 294.07142 -256.16607 10951.226 0.9973392
|
|
479000 1719.1229 -3379.7313 660.48192 -4040.2132 786.59375 17545.324 -22375.546 304.36538 713.0725 10694.048 1.0213239
|
|
SHAKE stats (type/ave/delta/count) on step 480000
|
|
3 1.99998 7.16972e-06 1080
|
|
4 328.410 0.000710345 360
|
|
480000 1722.8387 -3354.6379 638.9122 -3993.5501 707.43016 17672.631 -22376.698 294.42556 -659.71677 10872.681 1.004544
|
|
481000 1726.5628 -3327.504 653.98101 -3981.485 702.10176 17687.578 -22376.556 301.36961 -55.095638 10650.945 1.025457
|
|
482000 1730.3894 -3362.8794 656.75917 -4019.6386 750.43845 17603.184 -22376.841 302.64985 -102.75365 10973.986 0.99527069
|
|
483000 1734.0409 -3370.0888 662.66098 -4032.7498 781.33763 17558.238 -22375.636 305.36954 554.4235 10790.206 1.0122222
|
|
484000 1737.6619 -3392.0579 642.14442 -4034.2024 788.2725 17550.892 -22377.851 295.91504 628.48966 10762.896 1.0147907
|
|
485000 1741.3653 -3373.5193 692.44346 -4065.9628 759.52502 17547.913 -22377.301 319.094 -28.180076 10760.543 1.0150126
|
|
486000 1745.0338 -3370.5364 629.1593 -3999.6957 728.52847 17644.535 -22376.07 289.93119 -278.30944 10826.121 1.0088643
|
|
487000 1748.597 -3331.7213 672.67655 -4004.3978 717.02042 17651.814 -22377.19 309.98495 -464.99937 10669.852 1.0236399
|
|
488000 1752.0741 -3413.4935 630.42019 -4043.9137 785.55635 17546.119 -22378.797 290.51224 748.2248 10706.557 1.0201307
|
|
489000 1755.3519 -3455.4556 615.4612 -4070.9168 775.33477 17526.65 -22378.875 283.61879 305.57092 10762.213 1.0148551
|
|
SHAKE stats (type/ave/delta/count) on step 490000
|
|
3 2.00024 1.40953e-05 1080
|
|
4 328.410 0.000996094 360
|
|
490000 1759.0183 -3365.3636 653.38175 -4018.7454 722.51744 17633.479 -22378.504 301.09346 -575.77127 10858.566 1.0058499
|
|
491000 1762.6665 -3421.8144 631.34646 -4053.1609 743.15189 17574.546 -22375.197 290.93908 -729.96717 10783.864 1.0128176
|
|
492000 1766.3577 -3392.0924 636.33045 -4028.4228 748.92018 17591.597 -22375.049 293.23582 43.947674 10747.834 1.0162129
|
|
493000 1770.1369 -3408.587 656.91551 -4065.5025 807.02305 17500.218 -22376.739 302.7219 1063.854 10880.354 1.0038356
|
|
494000 1773.7251 -3345.9385 652.20407 -3998.1426 768.26922 17607.582 -22377.056 300.55076 769.35123 10703.294 1.0204417
|
|
495000 1776.6732 -3350.4965 667.56363 -4018.0602 762.31652 17593.716 -22379.909 307.6288 -388.5013 11113.428 0.9827829
|
|
496000 1779.9158 -3382.1325 660.72608 -4042.8586 759.50327 17572.648 -22378.972 304.4779 420.70658 10763.99 1.0146876
|
|
497000 1783.5246 -3337.066 648.46448 -3985.5305 720.17772 17666.551 -22377.08 298.82747 -80.967716 10960.722 0.9964751
|
|
498000 1787.0795 -3351.4827 658.41441 -4009.8971 737.90477 17622.88 -22375.661 303.41262 -701.52727 11028.177 0.99038012
|
|
499000 1790.651 -3413.3368 655.27786 -4068.6147 748.60307 17560.232 -22380.54 301.96723 13.819349 10568.079 1.0334978
|
|
SHAKE stats (type/ave/delta/count) on step 500000
|
|
3 1.99982 6.08092e-06 1080
|
|
4 328.410 0.000534295 360
|
|
500000 1794.306 -3351.9208 661.27889 -4013.1997 703.01531 17655.198 -22376.569 304.73264 -992.54466 10964.952 0.99609067
|
|
Loop time of 1794.31 on 12 procs for 500000 steps with 1089 atoms
|
|
|
|
Performance: 48.152 ns/day, 0.498 hours/ns, 278.659 timesteps/s
|
|
93.2% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 653.39 | 709.57 | 758.14 | 106.3 | 39.55
|
|
Bond | 0.45857 | 0.81065 | 1.4303 | 33.5 | 0.05
|
|
Kspace | 439.95 | 490.47 | 547.46 | 132.4 | 27.33
|
|
Neigh | 107.2 | 107.51 | 107.73 | 1.6 | 5.99
|
|
Comm | 152.83 | 184.93 | 237.18 | 249.0 | 10.31
|
|
Output | 0.091721 | 0.099911 | 0.10083 | 0.8 | 0.01
|
|
Modify | 195.79 | 270.15 | 310.47 | 288.0 | 15.06
|
|
Other | | 30.76 | | | 1.71
|
|
|
|
Nlocal: 90.7500 ave 102 max 83 min
|
|
Histogram: 2 1 1 0 4 2 1 0 0 1
|
|
Nghost: 3782.83 ave 3829 max 3736 min
|
|
Histogram: 1 1 1 0 4 1 0 2 1 1
|
|
Neighs: 32030.2 ave 34998 max 29485 min
|
|
Histogram: 3 0 2 0 1 1 2 0 2 1
|
|
|
|
Total # of neighbors = 384363
|
|
Ave neighs/atom = 352.95041
|
|
Ave special neighs/atom = 2.0495868
|
|
Neighbor list builds = 41367
|
|
Dangerous builds = 6824
|
|
|
|
# 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) = 0.30749074
|
|
grid = 20 20 20
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0026083472
|
|
estimated relative force accuracy = 7.8549602e-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: 0:43:24
|