593 lines
64 KiB
Plaintext
593 lines
64 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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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.204526 29.204526 29.204526)
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2 by 2 by 3 MPI processor grid
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reading atoms ...
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1800 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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1 = max angles/atom
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reading bonds ...
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1200 bonds
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reading angles ...
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600 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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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.033 seconds
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Finding SHAKE clusters ...
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0 = # of size 2 clusters
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600 = # of size 3 clusters
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0 = # of size 4 clusters
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0 = # of frozen angles
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find clusters CPU = 0.001 seconds
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Setting atom values ...
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3 settings made for charge
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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) = 0.25066829
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grid = 20 20 20
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0030719151
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estimated relative force accuracy = 9.250981e-06
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using double precision FFTW3
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3d grid and FFT values/proc = 3757 800
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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 = 14
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ghost atom cutoff = 14
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binsize = 7, 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/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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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 9.477 | 9.489 | 9.507 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 1344.0739 1251.046 93.027896 53.823145 30049.554 -30010.349 300 10284.878 24908.667 0.72058313
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5000 26.829054 -5531.3966 1246.7673 -6778.164 1430.5662 21645.326 -30297.767 298.97398 343.00879 17939.671 1.0005069
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10000 60.375331 -5491.2737 1280.0525 -6771.3262 1384.6297 21688.032 -30298.393 306.95574 -300.16806 18083.581 0.99254483
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15000 94.076576 -5632.0108 1185.0761 -6817.0868 1373.1572 21657.834 -30299.165 284.18046 -509.30462 17853.507 1.0053356
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20000 126.53271 -5557.9837 1273.3985 -6831.3822 1276.3348 21807.204 -30296.619 305.36012 -1423.8804 17810.87 1.0077422
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25000 159.26926 -5561.3614 1271.5975 -6832.9588 1454.6816 21523.277 -30299.954 304.92823 245.53675 17839.133 1.0061456
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30000 191.17362 -5569.1628 1224.4664 -6793.6292 1459.7735 21613.44 -30298.475 293.62623 1166.8411 17466.628 1.0276033
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35000 225.54672 -5505.5765 1289.9333 -6795.5098 1374.8138 21675.444 -30297.568 309.32515 -277.00241 17845.641 1.0057787
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40000 259.24748 -5529.8329 1222.5071 -6752.34 1368.482 21714.343 -30299.714 293.15639 -48.777351 17595.097 1.0201004
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45000 292.69855 -5541.3772 1261.5499 -6802.9272 1371.5857 21681.912 -30295.814 302.51884 -335.65528 17817.714 1.0073551
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50000 326.91392 -5573.7012 1222.2121 -6795.9133 1327.6979 21746.391 -30299.712 293.08565 -955.31142 17840.793 1.006052
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55000 361.16613 -5449.164 1267.4384 -6716.6024 1412.1093 21720 -30299.63 303.9309 428.04385 18036.511 0.99513513
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60000 393.91884 -5546.8912 1190.623 -6737.5143 1330.3252 21806.541 -30300.582 285.51061 -430.37809 17636.451 1.0177085
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65000 428.22428 -5622.5584 1259.3301 -6881.8885 1509.1614 21478.163 -30299.496 301.98652 975.06072 17605.779 1.0194815
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70000 462.45487 -5570.183 1218.0018 -6788.1847 1354.4694 21727.024 -30300.976 292.07602 -258.76822 17759.422 1.0106616
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75000 496.90314 -5627.876 1230.7285 -6858.6045 1476.5693 21530.846 -30297.953 295.12788 553.50896 17749.215 1.0112428
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80000 531.33879 -5494.2101 1259.607 -6753.8171 1380.283 21711.161 -30298.881 302.05292 211.62464 17627.074 1.0182499
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85000 564.97941 -5519.5052 1245.7068 -6765.212 1413.8079 21662.496 -30297.084 298.71966 464.57065 17574.97 1.0212686
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90000 597.70815 -5541.7394 1221.3799 -6763.1193 1438.245 21673.718 -30296.608 292.8861 594.92053 17785.328 1.0091894
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95000 630.00979 -5506.2477 1292.8624 -6799.1101 1435.7457 21640.887 -30297.759 310.02754 746.74628 17535.628 1.0235599
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100000 664.4401 -5517.294 1249.4101 -6766.7041 1435.9513 21681.832 -30299.249 299.60772 863.4493 17594.707 1.020123
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Loop time of 664.44 on 12 procs for 100000 steps with 1800 atoms
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Performance: 13.003 ns/day, 1.846 hours/ns, 150.503 timesteps/s
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95.1% CPU use with 12 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 354.67 | 370.51 | 389.45 | 60.8 | 55.76
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Bond | 1.2832 | 1.3258 | 1.3684 | 2.3 | 0.20
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Kspace | 122.53 | 141.54 | 156.98 | 99.1 | 21.30
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Neigh | 28.973 | 29.038 | 29.092 | 0.6 | 4.37
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Comm | 42.452 | 45.845 | 51.532 | 54.0 | 6.90
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Output | 0.0013313 | 0.0013703 | 0.0017405 | 0.3 | 0.00
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Modify | 48.441 | 63.192 | 71.445 | 115.5 | 9.51
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Other | | 12.99 | | | 1.95
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Nlocal: 150.000 ave 163 max 141 min
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Histogram: 2 3 2 0 1 0 1 0 2 1
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Nghost: 6146.42 ave 6218 max 6094 min
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Histogram: 3 3 0 0 0 0 4 0 1 1
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Neighs: 87791.7 ave 98973 max 80440 min
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Histogram: 2 0 3 3 0 2 0 1 0 1
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Total # of neighbors = 1053500
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Ave neighs/atom = 585.27778
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Ave special neighs/atom = 2.0000000
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Neighbor list builds = 4499
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Dangerous builds = 9
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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) = 0.2513327
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grid = 18 18 18
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0034853969
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estimated relative force accuracy = 1.0496169e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 3328 648
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FEP settings ...
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temperature = 300.000000
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tail no
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lj/cut/soft lambda 1-2 3-4
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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 = 14
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ghost atom cutoff = 14
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binsize = 7, bins = 4 4 4
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair lj/cut/coul/long, perpetual, skip from (3)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair lj/cut/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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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 9.472 | 9.556 | 10.27 Mbytes
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Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda
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0 -5517.3031 1249.4101 -6766.7132 1435.9513 21762.036 -30379.462 299.60772 824.0149 1.020123 1
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5000 -5558.3835 1278.7173 -6837.1007 1334.2641 21745.448 -30378.941 306.63556 -767.88312 1.0259151 0.9975
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10000 -5536.0094 1281.998 -6818.0074 1400.7848 21722.638 -30382.662 307.42228 286.89597 1.0190965 0.995
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15000 -5481.3474 1257.9731 -6739.3206 1399.5036 21761.099 -30377.92 301.66113 181.6173 1.0045157 0.9925
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20000 -5576.3444 1286.5841 -6862.9285 1415.5303 21648.92 -30380.138 308.52201 -153.48635 1.0085717 0.99
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25000 -5514.2625 1300.4887 -6814.7513 1407.9812 21728.21 -30379.084 311.85634 425.39113 1.018525 0.9875
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30000 -5547.7134 1261.8317 -6809.5451 1380.2714 21733.843 -30375.593 302.58642 -17.777892 1.0150161 0.985
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35000 -5477.5978 1281.4333 -6759.0311 1368.0059 21793.139 -30378.187 307.28686 -71.109919 1.0111779 0.9825
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40000 -5508.6633 1240.2261 -6748.8893 1315.5039 21866.643 -30379.36 297.40539 -903.80351 1.0010855 0.98
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45000 -5549.0382 1255.1907 -6804.2289 1427.4722 21710.804 -30378.942 300.9939 585.69847 1.0195923 0.9775
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50000 -5475.0264 1312.3734 -6787.3998 1297.1559 21838.086 -30379.004 314.70627 -1273.035 1.0008054 0.975
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55000 -5491.7123 1248.8257 -6740.538 1363.4371 21862.536 -30380.311 299.46758 99.128465 1.0180508 0.9725
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60000 -5609.488 1190.986 -6800.474 1436.0545 21719.642 -30378.046 285.59765 701.33839 1.0113551 0.97
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65000 -5518.7824 1259.5561 -6778.3385 1358.5984 21791.343 -30380.334 302.04072 -321.61092 1.023541 0.9675
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70000 -5494.8931 1242.4517 -6737.3448 1305.9749 21912.178 -30379.338 297.9391 -630.02692 1.0139124 0.965
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75000 -5546.698 1230.9889 -6777.6869 1335.3375 21837.661 -30375.416 295.19033 -852.37291 0.9905341 0.9625
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80000 -5539.855 1242.8348 -6782.6898 1419.4903 21739.313 -30377.932 298.03096 412.87427 1.01156 0.96
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85000 -5539.3458 1252.4243 -6791.7701 1324.7893 21793.186 -30381.357 300.33052 -863.18781 1.008687 0.9575
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90000 -5481.581 1307.2598 -6788.8408 1346.6475 21844.712 -30381.327 313.48005 -408.54122 1.0084955 0.955
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95000 -5529.9471 1250.3938 -6780.3409 1375.6186 21766.839 -30380.379 299.84361 -208.47283 1.0041284 0.9525
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100000 -5611.8507 1205.3447 -6817.1954 1432.4671 21667.619 -30379.262 289.04087 575.38545 1.0196531 0.95
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105000 -5516.1732 1249.0519 -6765.2251 1510.0799 21652.904 -30376.319 299.52182 1595.0527 1.0142387 0.9475
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110000 -5465.4173 1258.6931 -6724.1103 1349.0925 21850.539 -30376.601 301.83377 -603.2308 0.98281583 0.945
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115000 -5551.5788 1260.591 -6812.1698 1512.1661 21629.589 -30379.324 302.28889 1408.8013 1.0119216 0.9425
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120000 -5507.219 1271.1602 -6778.3792 1287.9978 21860.629 -30381.307 304.82338 -1063.0529 1.0271704 0.94
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125000 -5537.13 1258.8105 -6795.9405 1382.8613 21762.733 -30377.383 301.86193 -158.02523 1.0108426 0.9375
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130000 -5549.0946 1266.6866 -6815.7812 1372.5433 21748.74 -30377.189 303.75061 -643.27667 0.99432531 0.935
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135000 -5573.4448 1286.5394 -6859.9842 1446.9417 21606.202 -30379.095 308.51131 579.59371 1.0183103 0.9325
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140000 -5486.2607 1218.2948 -6704.5555 1391.8317 21866.056 -30379.705 292.14629 239.66325 1.0017938 0.93
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145000 -5528.1392 1237.3437 -6765.4829 1343.2831 21851.228 -30378.61 296.71421 -443.27605 1.0094072 0.9275
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150000 -5524.9227 1258.9283 -6783.851 1371.8204 21782.513 -30377.396 301.89018 -100.72793 1.0162581 0.925
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155000 -5559.5874 1249.0683 -6808.6557 1298.8221 21822.678 -30380.108 299.52576 -1283.9404 1.0098295 0.9225
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160000 -5574.1599 1259.0423 -6833.2022 1386.5012 21768.271 -30378.898 301.91751 -274.81981 1.0036715 0.92
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165000 -5558.2274 1268.7313 -6826.9587 1366.6284 21720.826 -30379.54 304.24093 -723.57468 1.0031713 0.9175
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170000 -5558.0458 1243.1304 -6801.1762 1359.415 21794.026 -30377.538 298.10185 -284.08503 1.0125849 0.915
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175000 -5557.9939 1250.5207 -6808.5146 1344.1211 21819.765 -30375.934 299.87403 -742.04372 1.008519 0.9125
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180000 -5562.2438 1245.4126 -6807.6564 1442.5917 21688.098 -30381.444 298.64912 834.40431 1.0283372 0.91
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185000 -5494.5329 1238.0904 -6732.6233 1374.4489 21815.526 -30379.394 296.89325 -127.96552 1.0129962 0.9075
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190000 -5512.3632 1282.3603 -6794.7235 1331.0347 21826.906 -30381.177 307.50916 -975.48387 0.99030439 0.905
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195000 -5555.5139 1268.6099 -6824.1238 1579.0357 21509.544 -30380.501 304.21181 2298.8088 1.0238224 0.9025
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200000 -5561.6068 1235.0747 -6796.6815 1341.7814 21791.238 -30377.819 296.1701 -569.19717 1.0181737 0.9
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205000 -5408.9255 1277.421 -6686.3465 1384.0288 21847.016 -30376.919 306.3247 306.84932 1.0058379 0.8975
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210000 -5574.4209 1249.0534 -6823.4743 1390.0917 21708.289 -30375.252 299.52217 -137.92578 1.020659 0.895
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215000 -5533.5343 1256.0469 -6789.5812 1397.7965 21759.307 -30379.639 301.19922 -167.33553 0.99448086 0.8925
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220000 -5525.1497 1272.4337 -6797.5834 1349.1947 21798.064 -30375.86 305.12875 -636.29714 1.0040906 0.89
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225000 -5504.1279 1280.7318 -6784.8598 1373.0777 21811.329 -30381.594 307.11864 -109.03674 1.0126578 0.8875
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230000 -5556.0721 1227.0604 -6783.1325 1460.4513 21700.918 -30378.062 294.24828 1031.1913 1.0144785 0.885
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235000 -5579.4548 1223.0151 -6802.47 1383.0244 21742.747 -30378.065 293.27823 -444.73244 0.99883895 0.8825
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240000 -5478.8969 1256.3704 -6735.2673 1379.5164 21844.649 -30379.291 301.2768 134.8168 1.0086341 0.88
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245000 -5473.7115 1247.7991 -6721.5106 1377.2785 21845.407 -30379.554 299.22139 152.12047 1.0028516 0.8775
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250000 -5511.3331 1252.6671 -6764.0002 1391.242 21767.929 -30377.767 300.38874 42.815705 1.0071501 0.875
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255000 -5527.2234 1305.1549 -6832.3783 1450.6004 21675.372 -30380.236 312.97529 568.31787 1.0194011 0.8725
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260000 -5599.9408 1267.0163 -6866.9571 1414.5319 21681.001 -30380.447 303.82967 -296.86382 0.99844118 0.87
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265000 -5609.1575 1202.8066 -6811.9641 1422.9683 21708.562 -30377.312 288.43224 396.28769 1.0282155 0.8675
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270000 -5514.4973 1238.2917 -6752.789 1478.2795 21711.681 -30377.388 296.94154 987.01375 0.99825963 0.865
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275000 -5511.4623 1255.7444 -6767.2068 1360.2011 21806.795 -30378.728 301.12669 -323.15359 1.0062462 0.8625
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280000 -5552.1793 1259.5205 -6811.6998 1349.3495 21816.208 -30382.584 302.03219 -349.89702 1.0176732 0.86
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285000 -5533.2625 1244.4885 -6777.751 1329.1246 21846.62 -30381.164 298.42752 -459.22534 1.0226658 0.8575
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290000 -5567.8243 1241.1772 -6809.0015 1399.9451 21749.571 -30379.349 297.63346 22.543027 1.0110614 0.855
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295000 -5557.5037 1238.0302 -6795.5339 1338.4732 21820.049 -30378.884 296.87882 -618.59847 1.0068859 0.8525
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300000 -5489.886 1256.7172 -6746.6033 1363.8733 21840.359 -30378.014 301.35996 -70.896612 1.0126564 0.85
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305000 -5572.9241 1240.321 -6813.245 1460.9673 21642.12 -30380.518 297.42815 481.8838 1.0057691 0.8475
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310000 -5488.162 1258.2317 -6746.3936 1445.6895 21758.579 -30378.851 301.72313 872.39978 1.0085289 0.845
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315000 -5522.8931 1237.6936 -6760.5868 1394.4464 21761.506 -30375.489 296.79811 209.47881 1.0172465 0.8425
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320000 -5536.6098 1282.2086 -6818.8184 1354.2609 21746.18 -30376.821 307.47278 -800.05482 1.001315 0.84
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325000 -5531.7735 1280.9795 -6812.753 1415.0442 21718.513 -30376.752 307.17804 140.19074 1.0033268 0.8375
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330000 -5610.5654 1255.9186 -6866.4839 1439.716 21627.111 -30376.917 301.16845 217.00726 1.0106958 0.835
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335000 -5544.1968 1262.8047 -6807.0015 1411.1851 21727.544 -30379.348 302.81973 -110.66815 0.99018265 0.8325
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340000 -5475.3641 1226.3203 -6701.6844 1319.0089 21921.241 -30376.884 294.07079 -282.11126 1.0213371 0.83
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345000 -5553.4383 1194.8379 -6748.2762 1355.9404 21856.676 -30381.74 286.52133 -362.738 1.0061755 0.8275
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350000 -5584.6493 1235.7595 -6820.4088 1352.8128 21761.048 -30380.806 296.33432 -874.17129 0.9931264 0.825
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355000 -5621.2604 1217.1919 -6838.4523 1372.941 21733.863 -30375.651 291.88181 -584.44984 0.99879817 0.8225
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360000 -5615.0717 1231.0617 -6846.1334 1429.3525 21680.466 -30380.519 295.20778 330.32191 1.0138088 0.82
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365000 -5589.4166 1229.8012 -6819.2178 1445.1399 21656.389 -30379.255 294.90552 421.5138 1.0090829 0.8175
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370000 -5651.5079 1193.437 -6844.9449 1435.9396 21645.199 -30380.798 286.18541 256.92768 1.0192016 0.815
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|
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380000 -5504.5385 1251.8059 -6756.3444 1356.5769 21819.021 -30380.364 300.18223 -269.24879 1.0038731 0.81
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385000 -5555.4347 1224.5956 -6780.0303 1375.7528 21743.978 -30382.275 293.65722 150.61285 1.033997 0.8075
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390000 -5476.7978 1301.5154 -6778.3132 1470.6852 21684.408 -30378.178 312.10253 1146.8841 1.0219575 0.805
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395000 -5396.8713 1298.4198 -6695.2912 1317.1078 21924.316 -30374.204 311.36022 -823.77541 0.98553613 0.8025
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400000 -5629.6891 1238.2653 -6867.9544 1428.4096 21673.519 -30377.557 296.9352 206.26016 1.0115683 0.8
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405000 -5428.7589 1278.424 -6707.1828 1331.4932 21893.287 -30377.714 306.56523 -353.63082 1.0124706 0.7975
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410000 -5507.5696 1237.8639 -6745.4335 1298.4114 21901.188 -30379.626 296.83895 -973.92318 1.0037112 0.795
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415000 -5484.2415 1270.2855 -6754.527 1441.5793 21749.552 -30375.284 304.61361 840.14191 1.0121738 0.7925
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420000 -5495.6378 1258.7861 -6754.4239 1353.3243 21849.806 -30381.941 301.85607 59.331351 1.0246191 0.79
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425000 -5552.4141 1228.8708 -6781.2849 1317.4814 21842.189 -30380.175 294.68241 -836.50476 1.0135725 0.7875
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430000 -5477.5725 1254.5002 -6732.0727 1367.7274 21841.064 -30380.543 300.82831 88.637178 1.011139 0.785
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435000 -5476.7143 1264.4344 -6741.1487 1375.6575 21790.072 -30378.636 303.21053 2.6220187 1.0159663 0.7825
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440000 -5565.7547 1202.2639 -6768.0186 1376.2632 21836.685 -30377.795 288.30208 -159.4843 1.0101374 0.78
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445000 -5482.073 1263.9755 -6746.0485 1298.6972 21912.114 -30380.1 303.10049 -837.55689 1.009925 0.7775
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450000 -5471.1641 1270.7405 -6741.9046 1327.0686 21843.353 -30380.6 304.72273 -812.71837 1.0073281 0.775
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510000 -5582.9058 1221.373 -6804.2787 1350.5321 21782.21 -30381.612 292.88444 -772.87812 1.0034727 0.745
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535000 -5529.8222 1254.4932 -6784.3155 1406.2098 21740.849 -30378.658 300.82665 94.641198 1.0065968 0.7325
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540000 -5568.7637 1261.6812 -6830.4449 1387.5129 21733.157 -30379.551 302.55032 -405.87495 1.0104021 0.73
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545000 -5524.6427 1291.6553 -6816.298 1444.7739 21695.48 -30380.734 309.73809 823.06856 1.0215824 0.7275
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555000 -5524.836 1234.4479 -6759.2838 1356.4213 21802.616 -30369.49 296.01978 -368.99982 1.0143158 0.7225
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565000 -5568.3972 1224.1467 -6792.5439 1448.4206 21684.449 -30378.954 293.54958 556.78887 1.0032844 0.7175
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600000 -5552.3005 1223.3003 -6775.6008 1369.5223 21840.904 -30379.11 293.34662 -395.91281 0.99377694 0.7
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640000 -5540.8089 1244.3064 -6785.1153 1417.4663 21726.439 -30376.915 298.38384 150.36017 1.0001641 0.68
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645000 -5515.8042 1236.468 -6752.2723 1402.2548 21790.109 -30379.114 296.50422 531.96132 1.020622 0.6775
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660000 -5534.9148 1263.11 -6798.0248 1378.272 21775.106 -30376.702 302.89295 -223.77151 1.0075378 0.67
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665000 -5581.7219 1234.0612 -6815.7831 1428.1581 21716.123 -30378.571 295.92706 44.290152 0.99842109 0.6675
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670000 -5488.6526 1269.5454 -6758.198 1367.3963 21828.425 -30380.546 304.43615 -348.95619 1.0000298 0.665
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675000 -5465.914 1263.3905 -6729.3045 1336.7565 21880.293 -30376.633 302.96021 -485.33842 1.003274 0.6625
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695000 -5589.3538 1224.5521 -6813.9059 1451.0824 21702.734 -30376.351 293.64678 738.57116 1.0153307 0.6525
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700000 -5472.8453 1308.7177 -6781.563 1423.187 21741.303 -30378.197 313.82963 612.6714 1.0166905 0.65
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705000 -5569.7342 1255.2584 -6824.9926 1389.4201 21710.248 -30380.297 301.01013 -172.7884 1.0148878 0.6475
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710000 -5596.1426 1238.2633 -6834.4059 1357.9019 21745.397 -30380.137 296.93471 -538.38313 1.0209937 0.645
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715000 -5507.4206 1239.2393 -6746.6599 1403.4807 21781.313 -30378.667 297.16877 248.26197 1.0116725 0.6425
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735000 -5549.9255 1278.5327 -6828.4582 1466.7074 21634.42 -30377.429 306.5913 700.98665 1.0145657 0.6325
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740000 -5496.3831 1282.2407 -6778.6238 1324.4366 21812.16 -30377.5 307.48047 -793.87783 1.0141821 0.63
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745000 -5500.4874 1275.7087 -6776.1962 1310.7145 21869.953 -30378.837 305.91411 -886.8993 1.0111339 0.6275
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750000 -5500.9475 1276.7305 -6777.678 1395.7077 21776.63 -30380.09 306.15913 192.19564 1.0108423 0.625
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760000 -5528.5295 1245.9619 -6774.4915 1447.3278 21723.641 -30377.888 298.78085 515.39703 1.005014 0.62
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965000 -5476.6514 1255.7119 -6732.3633 1454.9215 21761.733 -30377.381 301.11888 891.7686 1.0003201 0.5175
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970000 -5554.9486 1260.713 -6815.6616 1444.2112 21699.023 -30376.601 302.31814 734.59668 1.0255112 0.515
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985000 -5520.9359 1217.3655 -6738.3014 1343.6097 21870.6 -30375.709 291.92345 -263.92883 1.0149279 0.5075
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990000 -5592.7447 1215.8757 -6808.6205 1440.2464 21666.537 -30374.994 291.5662 587.54768 1.0234674 0.505
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995000 -5533.0301 1262.5102 -6795.5404 1279.6793 21920.053 -30380.017 302.74912 -1341.8752 1.0002809 0.5025
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1000000 -5551.0164 1238.3305 -6789.3469 1391.9315 21798.137 -30377.817 296.95085 -113.77494 1.0094761 0.5
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1010000 -5529.9238 1239.8968 -6769.8205 1389.9921 21747.565 -30379.146 297.32642 -0.90599205 0.99978793 0.495
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1020000 -5576.0301 1272.5378 -6848.5679 1416.7164 21667.174 -30378.805 305.15372 -33.86377 0.99969748 0.49
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1030000 -5548.1877 1217.7539 -6765.9416 1362.9837 21806.283 -30381.163 292.01659 -427.99018 0.99163938 0.485
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1035000 -5522.7032 1310.9673 -6833.6704 1454.9127 21653.869 -30379.885 314.36908 738.25531 1.0236085 0.4825
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1040000 -5589.4653 1211.212 -6800.6774 1396.8117 21735.372 -30375.228 290.44785 -167.16934 1.0043731 0.48
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1045000 -5584.8632 1213.0589 -6797.9222 1345.4118 21771.193 -30380.486 290.89073 -797.43246 1.0092941 0.4775
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1050000 -5507.4502 1224.5435 -6731.9938 1326.4546 21912.141 -30377.193 293.64473 -497.19203 1.0032709 0.475
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1055000 -5493.9189 1230.8729 -6724.7919 1385.1499 21849.807 -30375.98 295.16252 218.46916 0.99861109 0.4725
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1060000 -5555.3241 1241.6789 -6797.003 1384.3354 21771.345 -30377.318 297.75379 -237.59628 0.99873701 0.47
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1065000 -5550.2811 1282.7371 -6833.0182 1548.4595 21554.165 -30376.611 307.59951 1670.18 1.0096302 0.4675
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1070000 -5535.527 1254.4489 -6789.9759 1438.3778 21690.349 -30376.448 300.81601 491.9271 1.0179693 0.465
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1765000 -5516.242 1249.2409 -6765.4828 1382.647 21758.198 -30377.246 299.56714 167.93234 1.0231885 0.1175
|
|
1770000 -5582.0367 1264.8589 -6846.8955 1451.9857 21613.33 -30377.524 303.31232 595.73197 1.0185845 0.115
|
|
1775000 -5537.7575 1229.4186 -6767.1761 1369.0153 21805.496 -30381.159 294.81376 13.517698 1.0260482 0.1125
|
|
1780000 -5494.5434 1303.1737 -6797.7171 1436.2813 21746.59 -30380.854 312.50019 737.63948 1.019697 0.11
|
|
1785000 -5506.8968 1245.4135 -6752.3103 1381.9664 21814.635 -30377.185 298.64934 53.072035 1.0092991 0.1075
|
|
1790000 -5570.6629 1257.0357 -6827.6986 1389.5682 21752.819 -30378.813 301.43633 -254.1322 1.0049075 0.105
|
|
1795000 -5403.0983 1313.5161 -6716.6144 1299.9894 21921.198 -30378.568 314.98029 -534.90063 1.0142742 0.1025
|
|
1800000 -5571.5716 1221.6883 -6793.2599 1459.5581 21671.077 -30379.985 292.96006 1199.0646 1.0291174 0.1
|
|
1805000 -5576.3609 1224.1212 -6800.4821 1353.5425 21807.985 -30380.553 293.54345 -387.59054 1.0179841 0.0975
|
|
1810000 -5606.1276 1268.2463 -6874.3738 1461.2712 21629.806 -30377.587 304.12462 705.686 1.032963 0.095
|
|
1815000 -5528.0175 1213.0379 -6741.0554 1404.3111 21772.221 -30376.182 290.88569 360.59394 1.0146256 0.0925
|
|
1820000 -5519.9749 1246.5714 -6766.5463 1333.2785 21832.117 -30376.792 298.927 -490.34561 1.0222947 0.09
|
|
1825000 -5445.4758 1293.818 -6739.2938 1310.9077 21908.662 -30376.428 310.25669 -505.90791 1.0175154 0.0875
|
|
1830000 -5541.7133 1258.3353 -6800.0486 1342.3151 21835.187 -30378.672 301.74797 -431.49631 1.0112617 0.085
|
|
1835000 -5455.3051 1261.9795 -6717.2846 1352.0659 21888.34 -30378.24 302.62186 -278.9793 1.0005135 0.0825
|
|
1840000 -5550.1255 1264.0761 -6814.2015 1457.0559 21643.406 -30381.124 303.12461 732.70062 1.0158677 0.08
|
|
1845000 -5534.0588 1215.4174 -6749.4762 1393.3056 21800.212 -30376.843 291.45629 318.75691 1.0144019 0.0775
|
|
1850000 -5470.5935 1240.7072 -6711.3007 1398.1611 21825.075 -30377.387 297.52076 246.47011 0.99682722 0.075
|
|
1855000 -5562.2126 1269.9488 -6832.1614 1405.7155 21717.318 -30382.767 304.5329 158.21904 1.0206821 0.0725
|
|
1860000 -5593.1478 1212.5719 -6805.7197 1431.8435 21688.522 -30377.259 290.77394 490.69887 1.0155469 0.07
|
|
1865000 -5547.7314 1230.6551 -6778.3865 1415.4128 21748.348 -30378.118 295.11029 184.13907 0.99833163 0.0675
|
|
1870000 -5530.8677 1219.9933 -6750.861 1379.1571 21831.652 -30375.929 292.55359 34.766398 1.0094217 0.065
|
|
1875000 -5568.1541 1254.3638 -6822.5179 1355.1579 21740.634 -30379.983 300.7956 -705.50446 1.0143892 0.0625
|
|
1880000 -5653.4584 1235.3915 -6888.8499 1430.7173 21633.442 -30379.735 296.24606 102.70794 1.0154835 0.06
|
|
1885000 -5465.2275 1218.1694 -6683.3969 1239.8122 21974.299 -30378.879 292.11621 -1526.9501 1.00297 0.0575
|
|
1890000 -5596.8191 1179.0514 -6775.8705 1375.6822 21763.894 -30376.484 282.73574 -135.80694 1.0180663 0.055
|
|
1895000 -5465.5228 1216.5423 -6682.0651 1399.7408 21824.803 -30381.567 291.72604 189.86203 0.9918745 0.0525
|
|
1900000 -5525.4584 1268.983 -6794.4415 1386.5598 21763.346 -30379.48 304.30129 -147.74084 1.0101088 0.05
|
|
1905000 -5629.8529 1254.2275 -6884.0804 1455.3465 21571.828 -30380.574 300.76293 536.16177 1.0309795 0.0475
|
|
1910000 -5498.7043 1240.937 -6739.6413 1343.971 21867.501 -30378.531 297.57587 -307.05181 1.00532 0.045
|
|
1915000 -5489.6666 1266.2052 -6755.8718 1356.677 21815.921 -30373.873 303.63517 41.753289 1.0289101 0.0425
|
|
1920000 -5534.4011 1264.7423 -6799.1433 1414.4972 21675.646 -30381.358 303.28436 307.25885 1.030805 0.04
|
|
1925000 -5504.0398 1249.1105 -6753.1503 1407.4242 21780.765 -30377.439 299.53588 416.81022 1.0112989 0.0375
|
|
1930000 -5486.5931 1291.1596 -6777.7527 1380.6453 21793.976 -30378.396 309.61922 -167.68264 1.0083434 0.035
|
|
1935000 -5482.2055 1242.0698 -6724.2753 1296.2668 21881.772 -30378.102 297.84751 -1240.512 1.0083689 0.0325
|
|
1940000 -5413.7616 1287.0265 -6700.788 1300.618 21943.573 -30379.549 308.6281 -822.10018 0.9947525 0.03
|
|
1945000 -5618.7196 1214.3524 -6833.072 1410.8621 21689.242 -30381.323 291.2009 177.78285 1.0261522 0.0275
|
|
1950000 -5559.1869 1277.5888 -6836.7757 1384.1924 21715.907 -30380.281 306.36495 -269.07872 1.01053 0.025
|
|
1955000 -5556.8805 1290.1761 -6847.0566 1420.3306 21702.458 -30379.354 309.38338 63.181765 1.0037638 0.0225
|
|
1960000 -5536.3473 1288.352 -6824.6993 1333.2341 21766.427 -30380.118 308.94596 -956.94729 1.0098248 0.02
|
|
1965000 -5560.7629 1271.8239 -6832.5868 1394.6008 21745.026 -30375.628 304.98253 27.022116 1.014722 0.0175
|
|
1970000 -5571.8348 1246.9662 -6818.801 1368.7901 21728.521 -30376.246 299.02167 -642.85981 1.0038267 0.015
|
|
1975000 -5448.1873 1277.5391 -6725.7263 1376.1799 21855.417 -30379.445 306.35302 158.55616 1.010898 0.0125
|
|
1980000 -5569.4362 1227.1456 -6796.5818 1384.1163 21747.316 -30379.52 294.26871 -224.4952 1.0128917 0.01
|
|
1985000 -5490.1779 1256.3196 -6746.4975 1376.0987 21800.479 -30378.853 301.26461 -23.927186 1.0117616 0.0075
|
|
1990000 -5568.4743 1216.0821 -6784.5564 1365.6444 21804.572 -30380.078 291.61568 -40.531986 1.024747 0.005
|
|
1995000 -5623.9072 1244.7555 -6868.6627 1444.7105 21613.58 -30377.599 298.49155 401.54781 1.0221617 0.0025
|
|
2000000 -5564.5636 1253.8102 -6818.3738 1394.5734 21742.16 -30376.703 300.66286 -89.748646 1.0114229 0
|
|
Loop time of 13852.8 on 12 procs for 2000000 steps with 1800 atoms
|
|
|
|
Performance: 12.474 ns/day, 1.924 hours/ns, 144.375 timesteps/s
|
|
95.5% CPU use with 12 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 7431.1 | 8143.6 | 8773.3 | 379.5 | 58.79
|
|
Bond | 24.35 | 26.055 | 27.801 | 23.2 | 0.19
|
|
Kspace | 2212.7 | 2764.8 | 3391.2 | 573.6 | 19.96
|
|
Neigh | 568.42 | 569.87 | 570.75 | 2.7 | 4.11
|
|
Comm | 806.14 | 866.5 | 930.63 | 180.1 | 6.26
|
|
Output | 0.032719 | 0.034078 | 0.041882 | 1.3 | 0.00
|
|
Modify | 964.98 | 1144.9 | 1300.5 | 428.3 | 8.26
|
|
Other | | 337 | | | 2.43
|
|
|
|
Nlocal: 150.000 ave 166 max 139 min
|
|
Histogram: 3 0 2 0 2 3 0 0 1 1
|
|
Nghost: 6125.92 ave 6158 max 6091 min
|
|
Histogram: 1 1 0 2 1 2 2 1 1 1
|
|
Neighs: 87012.7 ave 102741 max 79216 min
|
|
Histogram: 2 1 2 3 3 0 0 0 0 1
|
|
|
|
Total # of neighbors = 1044152
|
|
Ave neighs/atom = 580.08444
|
|
Ave special neighs/atom = 2.0000000
|
|
Neighbor list builds = 89145
|
|
Dangerous builds = 0
|
|
Total wall time: 4:01:57
|