598 lines
27 KiB
Groff
598 lines
27 KiB
Groff
LAMMPS (28 Feb 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
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using 1 OpenMP thread(s) per MPI task
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# Test case / example for fix electron/stopping
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# Perfect Si lattice with one primary knock-on atom.
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#
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# Also uses fix dt/reset, as one should when energies are high
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# enough to require electronic stopping.
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units metal
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boundary p p p
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timestep 0.0001
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lattice fcc 5.431
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region rbox block -10 10 -10 10 -10 10
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create_box 1 rbox
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Created orthogonal box = (-54.31 -54.31 -54.31) to (54.31 54.31 54.31)
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1 by 2 by 2 MPI processor grid
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mass 1 28.0855
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.000856161 secs
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velocity all create 300 42534 mom yes rot yes
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group gPKA id 1
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1 atoms in group gPKA
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velocity gPKA set 1120 1620 389
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pair_style sw
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pair_coeff * * Si.sw Si
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Reading potential file Si.sw with DATE: 2007-06-11
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fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
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fix fel all electron/stopping 1.0 Si.Si.elstop
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fix fnve all nve
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thermo 10
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thermo_style custom step time dt f_fel
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#compute ek all ke/atom
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#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
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run 5000
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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 = 5.77118
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ghost atom cutoff = 5.77118
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binsize = 2.88559, bins = 38 38 38
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair sw, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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(2) fix electron/stopping, occasional, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.825 | 3.825 Mbytes
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Step Time Dt f_fel
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0 0 4.98128e-05 0
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10 0.00030141235 7.4131221e-06 143.83474
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20 0.00035951242 6.0314282e-06 171.53584
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30 0.00057457861 3.511731e-05 274.07067
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40 0.00086591115 5.8248574e-06 412.87352
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50 0.00090045749 2.102773e-06 429.31482
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60 0.00091828633 1.5369556e-06 437.79502
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70 0.00093306208 1.4645168e-06 444.82135
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80 0.00094861336 1.7491631e-06 452.21657
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90 0.00097033523 3.0804023e-06 462.54893
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100 0.0010792154 4.9075683e-05 514.37014
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110 0.0012080866 2.3201427e-06 575.68827
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120 0.0012239719 1.0507964e-06 583.23648
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130 0.0012325518 6.8263389e-07 587.30975
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140 0.0012385211 5.1201217e-07 590.14147
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150 0.0012431661 4.1521773e-07 592.34347
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160 0.001247021 3.5379338e-07 594.16984
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170 0.0012503586 3.1202939e-07 595.75031
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180 0.0012533374 2.8236002e-07 597.16021
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190 0.0012560582 2.6071816e-07 598.44745
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200 0.0012585895 2.4474279e-07 599.64465
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210 0.001260981 2.3298831e-07 600.7754
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220 0.0012632704 2.2454021e-07 601.85763
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230 0.001265488 2.1881458e-07 602.90571
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240 0.0012676591 2.154488e-07 603.93173
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250 0.0012698064 2.1424147e-07 604.94641
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260 0.0012719511 2.1512161e-07 605.9598
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270 0.0012741141 2.1813836e-07 606.98189
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280 0.0012763174 2.2346783e-07 608.02314
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290 0.0012785856 2.3143942e-07 609.09518
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300 0.0012809473 2.4258888e-07 610.2116
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310 0.0012834376 2.5775518e-07 611.38916
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320 0.0012861023 2.7825685e-07 612.64953
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330 0.0012890034 3.062254e-07 614.02218
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340 0.0012922301 3.4527805e-07 615.54956
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350 0.0012959196 4.0200263e-07 617.29679
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360 0.0013003 4.8966484e-07 619.37233
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370 0.0013057965 6.3923294e-07 621.9783
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380 0.00131335 9.423535e-07 625.56194
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390 0.0013258073 1.8277087e-06 631.47661
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400 0.0013653313 1.4985239e-05 650.25939
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410 0.0016927117 4.5643592e-05 805.84388
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420 0.002085671 2.5698185e-05 992.40957
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430 0.0021935861 5.3102217e-06 1043.597
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440 0.0022614637 1.5788858e-05 1075.7807
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450 0.0025463923 1.6989456e-05 1210.8535
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460 0.0029095455 3.9205279e-05 1382.8591
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470 0.003309122 3.8882183e-05 1571.9128
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480 0.0037129772 4.0573389e-05 1762.7749
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490 0.004120209 2.7525742e-05 1955.0148
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500 0.0042711049 1.9373612e-05 2026.1805
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510 0.0045860203 2.4773305e-05 2174.6208
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520 0.004995259 3.8017877e-05 2367.3335
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530 0.0051457762 5.4205615e-06 2438.1475
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540 0.005203221 8.8625579e-06 2465.1577
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550 0.0054221421 5.7304442e-06 2568.0888
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560 0.0054524345 1.5599386e-06 2582.3169
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570 0.0054645073 9.1093243e-07 2587.9819
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580 0.0054723338 6.6033575e-07 2591.6518
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590 0.0054782965 5.3155858e-07 2594.446
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600 0.005483241 4.5581839e-07 2596.7619
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610 0.0054875675 4.0821885e-07 2598.7875
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620 0.0054915013 3.7775507e-07 2600.6287
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630 0.0054951861 3.5898561e-07 2602.3529
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640 0.0054987249 3.4911444e-07 2604.0086
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650 0.0055021998 3.4682698e-07 2605.6342
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660 0.0055056844 3.5182676e-07 2607.2643
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670 0.0055092538 3.6473743e-07 2608.9342
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680 0.0055129936 3.8730595e-07 2610.6841
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690 0.0055170145 4.2303997e-07 2612.566
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700 0.0055214749 4.7876507e-07 2614.6542
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710 0.0055266296 5.6863699e-07 2617.0684
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720 0.0055329452 7.2626141e-07 2620.0278
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730 0.0055414528 1.0527596e-06 2624.0166
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740 0.0055553208 2.0371511e-06 2630.523
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750 0.0056023478 2.2133456e-05 2652.6057
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760 0.0059007346 3.8610962e-05 2792.7168
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770 0.0062508505 3.9428337e-05 2956.9697
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780 0.0063682296 2.1223153e-06 3011.9927
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790 0.0063824196 9.0656948e-07 3018.6346
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800 0.0063896741 5.6137676e-07 3022.0266
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810 0.0063944906 4.0276465e-07 3024.2763
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820 0.0063980771 3.1284015e-07 3025.9499
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830 0.0064009279 2.5537602e-07 3027.2789
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840 0.006403292 2.1569057e-07 3028.3801
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850 0.0064053117 1.8674792e-07 3029.32
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860 0.0064070756 1.6477015e-07 3030.1402
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870 0.0064086425 1.4755386e-07 3030.8682
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880 0.0064100535 1.3373048e-07 3031.5232
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890 0.0064113381 1.2240666e-07 3032.1191
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900 0.0064125183 1.1297538e-07 3032.6662
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910 0.0064136112 1.0501022e-07 3033.1724
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920 0.0064146298 9.8203162e-08 3033.6439
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930 0.0064155847 9.2326368e-08 3034.0856
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940 0.0064164843 8.7207794e-08 3034.5015
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950 0.0064173357 8.2715188e-08 3034.8948
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960 0.0064181446 7.8745279e-08 3035.2682
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970 0.0064189159 7.5216291e-08 3035.6241
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980 0.0064196535 7.2062662e-08 3035.9642
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990 0.0064203612 6.9231241e-08 3036.2903
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1000 0.0064210418 6.6678502e-08 3036.6038
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1010 0.006421698 6.4368478e-08 3036.9059
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1020 0.0064223321 6.2271202e-08 3037.1976
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1030 0.0064229461 6.0361517e-08 3037.4799
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1040 0.0064235417 5.8618162e-08 3037.7537
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1050 0.0064241206 5.702305e-08 3038.0197
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1060 0.0064246841 5.556071e-08 3038.2784
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1070 0.0064252336 5.4217838e-08 3038.5306
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1080 0.0064257701 5.2982939e-08 3038.7768
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1090 0.0064262948 5.1846034e-08 3039.0174
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1100 0.0064268085 5.079843e-08 3039.2529
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1110 0.006427312 4.9832523e-08 3039.4837
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1120 0.0064278063 4.8941643e-08 3039.7101
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1130 0.0064282919 4.811992e-08 3039.9325
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1140 0.0064287697 4.7362175e-08 3040.1512
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1150 0.0064292401 4.6663831e-08 3040.3665
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1160 0.0064297038 4.6020833e-08 3040.5786
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1170 0.0064301613 4.5429586e-08 3040.7878
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1180 0.0064306131 4.4886899e-08 3040.9944
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1190 0.0064310597 4.4389937e-08 3041.1986
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1200 0.0064315016 4.3936183e-08 3041.4005
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1210 0.006431939 4.3523406e-08 3041.6003
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1220 0.0064323725 4.3149628e-08 3041.7984
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1230 0.0064328025 4.2813101e-08 3041.9947
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1240 0.0064332292 4.2512286e-08 3042.1896
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1250 0.0064336531 4.2245836e-08 3042.3831
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1260 0.0064340745 4.201258e-08 3042.5755
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1270 0.0064344937 4.1811507e-08 3042.7668
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1280 0.006434911 4.1641759e-08 3042.9572
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1290 0.0064353268 4.1502622e-08 3043.1469
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1300 0.0064357413 4.1393513e-08 3043.336
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1310 0.0064361549 4.1313982e-08 3043.5247
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1320 0.0064365678 4.1263699e-08 3043.713
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1330 0.0064369803 4.1242458e-08 3043.9012
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1340 0.0064373927 4.125017e-08 3044.0893
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1350 0.0064378054 4.1286866e-08 3044.2775
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1360 0.0064382185 4.1352691e-08 3044.466
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1370 0.0064386324 4.1447915e-08 3044.6548
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1380 0.0064390475 4.1572925e-08 3044.8441
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1390 0.0064394639 4.1728238e-08 3045.034
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1400 0.0064398819 4.1914501e-08 3045.2247
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1410 0.006440302 4.2132499e-08 3045.4163
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1420 0.0064407245 4.2383163e-08 3045.6091
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1430 0.0064411496 4.2667584e-08 3045.803
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1440 0.0064415776 4.2987016e-08 3045.9983
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1450 0.0064420091 4.33429e-08 3046.1952
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1460 0.0064424443 4.3736874e-08 3046.3938
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1470 0.0064428835 4.4170794e-08 3046.5944
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1480 0.0064433274 4.4646761e-08 3046.797
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1490 0.0064437761 4.5167139e-08 3047.0019
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1500 0.0064442303 4.5734596e-08 3047.2093
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1510 0.0064446904 4.6352132e-08 3047.4195
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1520 0.0064451569 4.7023127e-08 3047.6327
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1530 0.0064456303 4.7751389e-08 3047.849
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1540 0.0064461114 4.8541214e-08 3048.0689
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1550 0.0064466006 4.9397455e-08 3048.2926
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1560 0.0064470987 5.0325606e-08 3048.5204
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1570 0.0064476064 5.1331902e-08 3048.7527
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1580 0.0064481245 5.2423434e-08 3048.9899
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1590 0.006448654 5.3608296e-08 3049.2323
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1600 0.0064491958 5.4895757e-08 3049.4804
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1610 0.006449751 5.6296469e-08 3049.7347
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1620 0.0064503207 5.7822727e-08 3049.9959
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1630 0.0064509063 5.9488788e-08 3050.2644
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1640 0.0064515092 6.1311263e-08 3050.5409
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1650 0.0064521312 6.3309616e-08 3050.8263
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1660 0.006452774 6.5506785e-08 3051.1214
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1670 0.0064534398 6.7929981e-08 3051.4272
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1680 0.0064541309 7.0611714e-08 3051.7448
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1690 0.0064548502 7.3591127e-08 3052.0755
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1700 0.0064556007 7.6915753e-08 3052.4207
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1710 0.0064563863 8.064386e-08 3052.7823
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1720 0.0064572113 8.4847627e-08 3053.1621
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1730 0.0064580807 8.9617502e-08 3053.5627
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1740 0.0064590008 9.5068304e-08 3053.9869
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1750 0.006459979 1.0134793e-07 3054.4381
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1760 0.0064610244 1.0865003e-07 3054.9206
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1770 0.0064621483 1.1723301e-07 3055.4397
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1780 0.0064633651 1.2744917e-07 3056.0021
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1790 0.0064646931 1.3979108e-07 3056.6163
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1800 0.0064661566 1.5496815e-07 3057.2937
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1810 0.0064677883 1.7403894e-07 3058.0494
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1820 0.006469634 1.9865267e-07 3058.9049
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1830 0.0064717601 2.3152064e-07 3059.8912
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1840 0.0064742682 2.7741818e-07 3061.0556
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1850 0.0064773249 3.4556351e-07 3062.4759
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1860 0.0064812294 4.5619653e-07 3064.2917
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1870 0.0064866019 6.6337441e-07 3066.7924
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1880 0.0064950748 1.1706786e-06 3070.7399
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1890 0.0065140322 3.7878566e-06 3079.5809
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1900 0.0066957122 6.7105464e-06 3164.3691
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1910 0.0067279909 1.493224e-06 3179.4195
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1920 0.0067392058 8.1410321e-07 3184.6428
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1930 0.0067460435 5.5996376e-07 3187.8246
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1940 0.0067509948 4.2936252e-07 3190.1267
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1950 0.0067549055 3.5072462e-07 3191.9436
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1960 0.0067581623 2.9865016e-07 3193.4556
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1970 0.0067609737 2.6192794e-07 3194.7601
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1980 0.0067634648 2.3486813e-07 3195.9153
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1990 0.0067657165 2.1428715e-07 3196.9589
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2000 0.0067677841 1.9827071e-07 3197.9167
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2010 0.0067697074 1.8560268e-07 3198.8073
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2020 0.006771516 1.7547663e-07 3199.6445
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2030 0.0067732327 1.6733961e-07 3200.4388
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2040 0.0067748755 1.6080268e-07 3201.1987
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2050 0.0067764591 1.5558723e-07 3201.931
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2060 0.0067779957 1.5149159e-07 3202.6414
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2070 0.0067794958 1.4836976e-07 3203.3348
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2080 0.0067809687 1.4611749e-07 3204.0155
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2090 0.0067824227 1.4466322e-07 3204.6874
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2100 0.0067838655 1.4396229e-07 3205.3542
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2110 0.0067853047 1.4399348e-07 3206.0191
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2120 0.0067867474 1.4475745e-07 3206.6858
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2130 0.0067882012 1.4627671e-07 3207.3576
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2140 0.0067896737 1.4859736e-07 3208.0381
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2150 0.0067911733 1.5179256e-07 3208.7311
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2160 0.0067927092 1.5596849e-07 3209.4411
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2170 0.0067942917 1.6127347e-07 3210.1728
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2180 0.0067959331 1.6791214e-07 3210.9319
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2190 0.0067976479 1.7616698e-07 3211.7251
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2200 0.0067994539 1.8643208e-07 3212.5608
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2210 0.0068013736 1.9926751e-07 3213.4494
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2220 0.0068034361 2.154897e-07 3214.4044
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2230 0.0068056803 2.3632937e-07 3215.4441
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2240 0.0068081604 2.6372257e-07 3216.5937
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2250 0.0068109549 3.0088625e-07 3217.8897
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2260 0.0068141846 3.5356212e-07 3219.3884
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2270 0.0068180485 4.330391e-07 3221.1825
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2280 0.0068229109 5.6479966e-07 3223.4417
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2290 0.0068295488 8.2016289e-07 3226.5284
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2300 0.0068401389 1.4950446e-06 3231.4568
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2310 0.0068668194 6.4794351e-06 3243.8847
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2320 0.0071339944 2.3817631e-05 3368.3827
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2330 0.0074221156 3.4144405e-05 3502.5364
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2340 0.007650075 3.3142879e-06 3608.5998
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2350 0.0076703526 1.1927138e-06 3618.0215
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2360 0.0076797526 7.185434e-07 3622.3847
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2370 0.0076859146 5.1648342e-07 3625.2424
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2380 0.0076905359 4.0623045e-07 3627.3839
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2390 0.0076942651 3.3753265e-07 3629.1108
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2400 0.0076974175 2.910504e-07 3630.5697
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2410 0.0077001699 2.5780894e-07 3631.8426
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2420 0.007702631 2.3309498e-07 3632.9803
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2430 0.007704873 2.1420535e-07 3634.0161
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2440 0.0077069459 1.9948463e-07 3634.9733
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2450 0.0077088862 1.8786685e-07 3635.869
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2460 0.0077107216 1.7863849e-07 3636.716
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2470 0.0077124736 1.713078e-07 3637.5242
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2480 0.0077141595 1.6552875e-07 3638.3017
|
|
2490 0.0077157937 1.6105508e-07 3639.0552
|
|
2500 0.0077173883 1.5771154e-07 3639.7903
|
|
2510 0.0077189541 1.553756e-07 3640.5121
|
|
2520 0.0077205008 1.539658e-07 3641.2249
|
|
2530 0.0077220373 1.534345e-07 3641.933
|
|
2540 0.0077235724 1.5376384e-07 3642.6405
|
|
2550 0.0077251148 1.5496427e-07 3643.3513
|
|
2560 0.0077266731 1.5707538e-07 3644.0695
|
|
2570 0.007728257 1.6016917e-07 3644.7995
|
|
2580 0.0077298765 1.6435633e-07 3645.5461
|
|
2590 0.0077315435 1.6979645e-07 3646.3147
|
|
2600 0.0077332712 1.7671412e-07 3647.1115
|
|
2610 0.0077350759 1.8542415e-07 3647.944
|
|
2620 0.0077369773 1.9637153e-07 3648.8214
|
|
2630 0.0077390006 2.1019669e-07 3649.7553
|
|
2640 0.0077411783 2.2784614e-07 3650.7609
|
|
2650 0.0077435548 2.5076917e-07 3651.8588
|
|
2660 0.0077461922 2.8128932e-07 3653.0779
|
|
2670 0.0077491826 3.233607e-07 3654.4608
|
|
2680 0.0077526703 3.8426634e-07 3656.0746
|
|
2690 0.0077569014 4.7896536e-07 3658.0337
|
|
2700 0.0077623476 6.435095e-07 3660.5572
|
|
2710 0.0077700972 9.9066415e-07 3664.1508
|
|
2720 0.0077837321 2.1192489e-06 3670.4787
|
|
2730 0.0078537309 5.0478452e-05 3702.9978
|
|
2740 0.0080019842 2.234588e-06 3771.8639
|
|
2750 0.0080167983 9.3912008e-07 3778.7349
|
|
2760 0.0080243022 5.7998894e-07 3782.2116
|
|
2770 0.0080292782 4.1619434e-07 3784.5147
|
|
2780 0.0080329859 3.2365852e-07 3786.2291
|
|
2790 0.0080359374 2.6464667e-07 3787.5927
|
|
2800 0.0080383893 2.2394834e-07 3788.7244
|
|
2810 0.0080404882 1.9429813e-07 3789.6924
|
|
2820 0.0080423251 1.7180333e-07 3790.5389
|
|
2830 0.0080439606 1.5419708e-07 3791.292
|
|
2840 0.0080454366 1.4007294e-07 3791.9711
|
|
2850 0.0080467835 1.2851365e-07 3792.5904
|
|
2860 0.0080480239 1.1889632e-07 3793.1603
|
|
2870 0.0080491753 1.1078364e-07 3793.689
|
|
2880 0.0080502511 1.0385986e-07 3794.1826
|
|
2890 0.0080512621 9.7891518e-08 3794.6462
|
|
2900 0.0080522171 9.2702379e-08 3795.0838
|
|
2910 0.0080531232 8.815703e-08 3795.4988
|
|
2920 0.0080539863 8.4149767e-08 3795.8939
|
|
2930 0.0080548115 8.0596927e-08 3796.2714
|
|
2940 0.0080556029 7.7431468e-08 3796.6332
|
|
2950 0.0080563642 7.4599072e-08 3796.9811
|
|
2960 0.0080570985 7.2055292e-08 3797.3166
|
|
2970 0.0080578086 6.9763432e-08 3797.6407
|
|
2980 0.0080584967 6.7692955e-08 3797.9548
|
|
2990 0.0080591651 6.5818259e-08 3798.2596
|
|
3000 0.0080598155 6.4117744e-08 3798.5562
|
|
3010 0.0080604496 6.2573076e-08 3798.8452
|
|
3020 0.0080610689 6.1168613e-08 3799.1273
|
|
3030 0.0080616747 5.9890948e-08 3799.4033
|
|
3040 0.0080622683 5.8728542e-08 3799.6735
|
|
3050 0.0080628507 5.7671429e-08 3799.9386
|
|
3060 0.0080634231 5.6710976e-08 3800.199
|
|
3070 0.0080639862 5.5839691e-08 3800.4551
|
|
3080 0.008064541 5.5051058e-08 3800.7074
|
|
3090 0.0080650882 5.4339406e-08 3800.9562
|
|
3100 0.0080656287 5.3699803e-08 3801.2018
|
|
3110 0.008066163 5.3127961e-08 3801.4446
|
|
3120 0.008066692 5.2620159e-08 3801.6849
|
|
3130 0.0080672161 5.2173187e-08 3801.923
|
|
3140 0.0080677361 5.1784286e-08 3802.1591
|
|
3150 0.0080682524 5.1451107e-08 3802.3936
|
|
3160 0.0080687656 5.1171678e-08 3802.6266
|
|
3170 0.0080692762 5.0944369e-08 3802.8584
|
|
3180 0.0080697848 5.0767875e-08 3803.0892
|
|
3190 0.0080702919 5.064119e-08 3803.3194
|
|
3200 0.0080707979 5.0563598e-08 3803.549
|
|
3210 0.0080713034 5.0534662e-08 3803.7784
|
|
3220 0.0080718088 5.0554215e-08 3804.0077
|
|
3230 0.0080723146 5.0622362e-08 3804.2373
|
|
3240 0.0080728213 5.073948e-08 3804.4672
|
|
3250 0.0080733294 5.090622e-08 3804.6978
|
|
3260 0.0080738394 5.1123521e-08 3804.9292
|
|
3270 0.0080743518 5.139262e-08 3805.1618
|
|
3280 0.0080748671 5.171507e-08 3805.3957
|
|
3290 0.0080753859 5.2092761e-08 3805.6311
|
|
3300 0.0080759088 5.2527952e-08 3805.8685
|
|
3310 0.0080764362 5.3023303e-08 3806.1079
|
|
3320 0.0080769689 5.3581914e-08 3806.3498
|
|
3330 0.0080775075 5.4207378e-08 3806.5944
|
|
3340 0.0080780526 5.4903844e-08 3806.842
|
|
3350 0.0080786051 5.567608e-08 3807.093
|
|
3360 0.0080791656 5.652957e-08 3807.3477
|
|
3370 0.0080797351 5.7470611e-08 3807.6065
|
|
3380 0.0080803144 5.8506444e-08 3807.8698
|
|
3390 0.0080809045 5.9645402e-08 3808.1381
|
|
3400 0.0080815065 6.0897097e-08 3808.412
|
|
3410 0.0080821215 6.2272649e-08 3808.6918
|
|
3420 0.0080827509 6.3784959e-08 3808.9782
|
|
3430 0.0080833961 6.5449061e-08 3809.272
|
|
3440 0.0080840587 6.7282544e-08 3809.5737
|
|
3450 0.0080847405 6.9306098e-08 3809.8843
|
|
3460 0.0080854434 7.1544197e-08 3810.2047
|
|
3470 0.0080861698 7.402597e-08 3810.5359
|
|
3480 0.0080869223 7.6786336e-08 3810.8791
|
|
3490 0.0080877037 7.9867475e-08 3811.2357
|
|
3500 0.0080885176 8.3320783e-08 3811.6073
|
|
3510 0.0080893679 8.7209484e-08 3811.9957
|
|
3520 0.0080902594 9.1612182e-08 3812.4031
|
|
3530 0.0080911975 9.662777e-08 3812.8321
|
|
3540 0.008092189 1.0238234e-07 3813.2857
|
|
3550 0.008093242 1.0903907e-07 3813.7677
|
|
3560 0.0080943663 1.1681285e-07 3814.2827
|
|
3570 0.0080955744 1.2599212e-07 3814.8364
|
|
3580 0.0080968821 1.3697303e-07 3815.4361
|
|
3590 0.0080983096 1.5031413e-07 3816.0912
|
|
3600 0.008099884 1.6682798e-07 3816.8142
|
|
3610 0.0081016421 1.877419e-07 3817.6222
|
|
3620 0.0081036359 2.1499717e-07 3818.5391
|
|
3630 0.0081059419 2.5184713e-07 3819.6004
|
|
3640 0.0081086795 3.041685e-07 3820.8614
|
|
3650 0.0081120491 3.8370792e-07 3822.4147
|
|
3660 0.0081164246 5.1761443e-07 3824.4335
|
|
3670 0.0081226282 7.8476649e-07 3827.2984
|
|
3680 0.0081330874 1.5377267e-06 3832.133
|
|
3690 0.0081640997 9.4754571e-06 3846.4828
|
|
3700 0.0084647088 3.6520628e-05 3985.6105
|
|
3710 0.0087788105 5.0607918e-05 4130.8576
|
|
3720 0.0089496823 2.7369422e-06 4209.8144
|
|
3730 0.0089676915 1.1442905e-06 4218.1247
|
|
3740 0.0089769276 7.2591487e-07 4222.3827
|
|
3750 0.0089832427 5.3867242e-07 4225.2918
|
|
3760 0.0089881163 4.3436406e-07 4227.5353
|
|
3770 0.0089921427 3.689283e-07 4229.3876
|
|
3780 0.0089956201 3.2480899e-07 4230.9866
|
|
3790 0.0089987196 2.9368682e-07 4232.4111
|
|
3800 0.0090015492 2.7114137e-07 4233.711
|
|
3810 0.0090041821 2.5463023e-07 4234.9202
|
|
3820 0.0090066711 2.4261002e-07 4236.0629
|
|
3830 0.0090090563 2.3411372e-07 4237.1578
|
|
3840 0.0090113701 2.2853263e-07 4238.2196
|
|
3850 0.0090136398 2.2549889e-07 4239.2611
|
|
3860 0.0090158898 2.2482231e-07 4240.2936
|
|
3870 0.0090181435 2.264602e-07 4241.3277
|
|
3880 0.0090204243 2.3051066e-07 4242.3742
|
|
3890 0.0090227572 2.3722751e-07 4243.4449
|
|
3900 0.0090251709 2.4706119e-07 4244.5528
|
|
3910 0.0090276995 2.6073849e-07 4245.7136
|
|
3920 0.0090303862 2.7940938e-07 4246.9474
|
|
3930 0.0090332884 3.0492215e-07 4248.2805
|
|
3940 0.0090364872 3.4036714e-07 4249.7505
|
|
3950 0.0090401038 3.9124064e-07 4251.4133
|
|
3960 0.0090443343 4.6822852e-07 4253.3593
|
|
3970 0.0090495296 5.9498137e-07 4255.7504
|
|
3980 0.0090564177 8.3552398e-07 4258.9229
|
|
3990 0.0090669429 1.4384739e-06 4263.774
|
|
4000 0.0090904831 4.9111984e-06 4274.6331
|
|
4010 0.0092929124 8.3135371e-06 4368.0633
|
|
4020 0.0093414419 3.1334206e-06 4390.4447
|
|
4030 0.0093714047 3.1966251e-06 4404.2581
|
|
4040 0.0094176451 9.8265197e-06 4425.5788
|
|
4050 0.0097772862 4.2787238e-05 4591.3956
|
|
4060 0.010043914 5.0703357e-05 4714.2148
|
|
4070 0.010275503 5.9586189e-06 4820.8179
|
|
4080 0.010329372 6.4730027e-06 4845.5948
|
|
4090 0.010580719 3.2675549e-05 4961.1991
|
|
4100 0.01097933 4.1824022e-05 5144.3777
|
|
4110 0.011375225 4.4528389e-05 5326.1041
|
|
4120 0.011791986 4.4629128e-05 5517.1914
|
|
4130 0.012199057 3.8467532e-05 5703.6209
|
|
4140 0.012388718 1.6598211e-05 5790.3997
|
|
4150 0.012719145 2.6617697e-05 5941.4863
|
|
4160 0.013138874 3.9714695e-05 6133.2127
|
|
4170 0.013296898 5.7028372e-06 6205.3279
|
|
4180 0.013359491 1.0623338e-05 6233.8756
|
|
4190 0.013580279 4.9259166e-06 6334.5676
|
|
4200 0.013608204 1.5476759e-06 6347.2885
|
|
4210 0.013620408 9.4152281e-07 6352.8431
|
|
4220 0.013628594 7.0110358e-07 6356.5664
|
|
4230 0.01363499 5.7777895e-07 6359.474
|
|
4240 0.013640419 5.071712e-07 6361.941
|
|
4250 0.013645286 4.6571283e-07 6364.1515
|
|
4260 0.013649829 4.4320314e-07 6366.2145
|
|
4270 0.013654213 4.3508698e-07 6368.2055
|
|
4280 0.013658575 4.3986766e-07 6370.186
|
|
4290 0.013663045 4.5837677e-07 6372.2157
|
|
4300 0.013667773 4.9416073e-07 6374.363
|
|
4310 0.013672963 5.5535604e-07 6376.7211
|
|
4320 0.01367894 6.6021298e-07 6379.4372
|
|
4330 0.013686311 8.5526524e-07 6382.7882
|
|
4340 0.013696507 1.296644e-06 6387.4262
|
|
4350 0.013714701 2.9652221e-06 6395.7088
|
|
4360 0.013881439 3.5899661e-05 6471.6738
|
|
4370 0.014196617 3.1253608e-05 6615.1811
|
|
4380 0.014504048 7.0683429e-06 6755.0394
|
|
4390 0.014536871 1.4515319e-06 6769.9538
|
|
4400 0.014547629 7.6742092e-07 6774.8365
|
|
4410 0.01455401 5.1561918e-07 6777.7294
|
|
4420 0.014558528 3.8717171e-07 6779.7758
|
|
4430 0.014562024 3.1004583e-07 6781.3579
|
|
4440 0.014564879 2.5893679e-07 6782.6486
|
|
4450 0.014567296 2.2275131e-07 6783.7406
|
|
4460 0.014569397 1.9588676e-07 6784.6888
|
|
4470 0.014571258 1.7521879e-07 6785.5285
|
|
4480 0.014572934 1.5887218e-07 6786.2838
|
|
4490 0.014574461 1.4565562e-07 6786.9717
|
|
4500 0.014575867 1.3477717e-07 6787.6046
|
|
4510 0.014577173 1.2569059e-07 6788.1919
|
|
4520 0.014578394 1.1800737e-07 6788.741
|
|
4530 0.014579544 1.1144387e-07 6789.2576
|
|
4540 0.014580632 1.0578845e-07 6789.7464
|
|
4550 0.014581667 1.0088007e-07 6790.2111
|
|
4560 0.014582656 9.6594222e-08 6790.6548
|
|
4570 0.014583605 9.283317e-08 6791.0802
|
|
4580 0.014584518 8.9519251e-08 6791.4895
|
|
4590 0.0145854 8.6590045e-08 6791.8845
|
|
4600 0.014586254 8.3994895e-08 6792.267
|
|
4610 0.014587083 8.1692339e-08 6792.6383
|
|
4620 0.014587891 7.9648193e-08 6792.9997
|
|
4630 0.014588679 7.7834097e-08 6793.3523
|
|
4640 0.01458945 7.6226411e-08 6793.6971
|
|
4650 0.014590205 7.4805352e-08 6794.035
|
|
4660 0.014590948 7.3554327e-08 6794.3668
|
|
4670 0.014591678 7.2459408e-08 6794.6932
|
|
4680 0.014592398 7.1508917e-08 6795.015
|
|
4690 0.01459311 7.0693097e-08 6795.3328
|
|
4700 0.014593813 7.0003852e-08 6795.6471
|
|
4710 0.014594511 6.9434537e-08 6795.9585
|
|
4720 0.014595203 6.8979799e-08 6796.2676
|
|
4730 0.014595891 6.8635445e-08 6796.5748
|
|
4740 0.014596576 6.839835e-08 6796.8807
|
|
4750 0.01459726 6.8266383e-08 6797.1857
|
|
4760 0.014597942 6.823836e-08 6797.4903
|
|
4770 0.014598625 6.8314021e-08 6797.795
|
|
4780 0.014599309 6.849402e-08 6798.1003
|
|
4790 0.014599995 6.8779943e-08 6798.4065
|
|
4800 0.014600684 6.9174339e-08 6798.7143
|
|
4810 0.014601378 6.9680779e-08 6799.0241
|
|
4820 0.014602078 7.0303936e-08 6799.3364
|
|
4830 0.014602784 7.1049693e-08 6799.6517
|
|
4840 0.014603498 7.1925284e-08 6799.9707
|
|
4850 0.014604222 7.2939475e-08 6800.294
|
|
4860 0.014604956 7.4102791e-08 6800.6221
|
|
4870 0.014605703 7.5427802e-08 6800.9557
|
|
4880 0.014606464 7.6929481e-08 6801.2958
|
|
4890 0.014607241 7.8625665e-08 6801.643
|
|
4900 0.014608036 8.0537626e-08 6801.9983
|
|
4910 0.01460885 8.2690811e-08 6802.3627
|
|
4920 0.014609688 8.5115787e-08 6802.7374
|
|
4930 0.014610551 8.7849474e-08 6803.1237
|
|
4940 0.014611443 9.0936752e-08 6803.5231
|
|
4950 0.014612368 9.4432608e-08 6803.9372
|
|
4960 0.01461333 9.8405013e-08 6804.3681
|
|
4970 0.014614334 1.0293885e-07 6804.8181
|
|
4980 0.014615386 1.0814135e-07 6805.2899
|
|
4990 0.014616494 1.1414984e-07 6805.7869
|
|
5000 0.014617666 1.2114278e-07 6806.313
|
|
Loop time of 9.26846 on 4 procs for 5000 steps with 32000 atoms
|
|
|
|
Performance: 0.006 ns/day, 4250.474 hours/ns, 539.464 timesteps/s
|
|
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 4.6281 | 4.7789 | 5.1937 | 11.0 | 51.56
|
|
Neigh | 0.40488 | 0.41576 | 0.43895 | 2.1 | 4.49
|
|
Comm | 0.8478 | 1.2799 | 1.4349 | 22.1 | 13.81
|
|
Output | 0.0048099 | 0.016429 | 0.050251 | 15.2 | 0.18
|
|
Modify | 2.1042 | 2.1347 | 2.1706 | 1.6 | 23.03
|
|
Other | | 0.6427 | | | 6.93
|
|
|
|
Nlocal: 8000 ave 8033 max 7977 min
|
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
Nghost: 6061.25 ave 6085 max 6028 min
|
|
Histogram: 1 0 0 0 0 1 0 1 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 144002 ave 144601 max 143596 min
|
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 576008
|
|
Ave neighs/atom = 18.0003
|
|
Neighbor list builds = 67
|
|
Dangerous builds = 38
|
|
Total wall time: 0:00:09
|