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 1 by 1 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 = 0.00282311 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) = 10.89 | 10.89 | 10.89 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 0.00030141297 7.4132113e-06 143.83504
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20 0.00035951427 6.0316944e-06 171.53673
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30 0.00057458971 3.5117251e-05 274.07596
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40 0.00086591312 5.8243334e-06 412.87446
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50 0.00090045701 2.1026443e-06 429.31458
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60 0.00091828462 1.5368285e-06 437.79421
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70 0.00093305888 1.4643253e-06 444.81982
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80 0.00094860749 1.7487528e-06 452.21378
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90 0.00097032161 3.0786693e-06 462.54244
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100 0.0010787914 4.9354535e-05 514.16832
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110 0.0012080771 2.321306e-06 575.68374
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120 0.0012239682 1.0510328e-06 583.23471
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130 0.0012325497 6.8272619e-07 587.30872
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140 0.0012385196 5.1205819e-07 590.14077
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150 0.001243165 4.1524338e-07 592.34294
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160 0.0012470201 3.5380824e-07 594.1694
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170 0.0012503578 3.1203776e-07 595.74992
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180 0.0012533367 2.8236408e-07 597.15986
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190 0.0012560575 2.6071908e-07 598.44711
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200 0.0012585888 2.4474123e-07 599.64431
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210 0.0012609803 2.3298466e-07 600.77504
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220 0.0012632696 2.2453464e-07 601.85726
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230 0.0012654871 2.1880713e-07 602.90531
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240 0.0012676582 2.1543942e-07 603.93128
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250 0.0012698054 2.1422997e-07 604.94591
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260 0.0012719499 2.1510772e-07 605.95925
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270 0.0012741128 2.1812163e-07 606.98126
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280 0.0012763159 2.2344765e-07 608.02243
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290 0.0012785839 2.3141489e-07 609.09436
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300 0.0012809453 2.425587e-07 610.21066
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310 0.0012834353 2.577174e-07 611.38806
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320 0.0012860996 2.7820843e-07 612.64822
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330 0.0012890001 3.0616141e-07 614.02061
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340 0.0012922261 3.4518994e-07 615.54764
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350 0.0012959145 4.0187423e-07 617.29438
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360 0.0013002933 4.894618e-07 619.36917
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370 0.0013057872 6.3886828e-07 621.97388
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380 0.0013133355 9.4153332e-07 625.55502
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390 0.0013257779 1.8246429e-06 631.46263
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400 0.0013651328 1.4820738e-05 650.16503
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410 0.0016916358 4.5528312e-05 805.3327
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420 0.0020836696 2.6189823e-05 991.45963
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430 0.002192113 5.1312984e-06 1042.8979
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440 0.0022530638 1.1643276e-05 1071.7967
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450 0.0025312898 1.5833134e-05 1203.6961
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460 0.0028677695 3.9078523e-05 1363.0792
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470 0.0032653301 3.9299497e-05 1551.2027
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480 0.0036647478 4.1100578e-05 1739.9906
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490 0.0040772194 3.6017871e-05 1934.7262
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500 0.004246426 1.1620229e-05 2014.5366
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510 0.0045410379 2.1151987e-05 2153.4172
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520 0.0048951987 4.2067206e-05 2320.2216
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530 0.0051251181 5.9152255e-06 2428.4156
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540 0.0051740847 5.0188036e-06 2451.4388
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550 0.0053207575 4.1618335e-05 2520.4067
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560 0.0054412772 2.3641932e-06 2577.0541
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570 0.005457552 1.0847369e-06 2584.6937
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580 0.0054664476 7.1198746e-07 2588.8658
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590 0.0054726999 5.3933302e-07 2591.796
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600 0.0054776139 4.4178461e-07 2594.0976
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610 0.0054817341 3.8039473e-07 2596.0263
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620 0.0054853401 3.3924667e-07 2597.7135
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630 0.0054885957 3.1069211e-07 2599.2361
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640 0.0054916066 2.9064829e-07 2600.6439
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650 0.0054944462 2.7678405e-07 2601.9712
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660 0.0054971697 2.6772348e-07 2603.244
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670 0.0054998211 2.6266505e-07 2604.4829
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680 0.0055024383 2.6119265e-07 2605.7058
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690 0.0055050563 2.6318733e-07 2606.929
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700 0.0055077103 2.6880326e-07 2608.1691
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710 0.0055104383 2.7849814e-07 2609.4439
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720 0.0055132846 2.9313007e-07 2610.7742
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730 0.0055163044 3.141612e-07 2612.186
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740 0.0055195719 3.4406726e-07 2613.714
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750 0.0055231932 3.8719688e-07 2615.4081
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760 0.0055273329 4.5174267e-07 2617.3455
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770 0.0055322712 5.5490406e-07 2619.6579
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780 0.0055385515 7.3934538e-07 2622.6004
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790 0.0055474645 1.1452909e-06 2626.7792
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800 0.0055635927 2.6160295e-06 2634.3465
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810 0.0057044835 3.9642931e-05 2700.5132
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820 0.0060307501 2.9394558e-05 2853.6539
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830 0.0063374404 8.5188148e-06 2997.4768
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840 0.0063740052 1.4828325e-06 3014.6052
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850 0.0063848364 7.5985425e-07 3019.6727
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860 0.0063911095 5.0258852e-07 3022.6045
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870 0.0063954921 3.7335256e-07 3024.6508
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880 0.0063988506 2.9643864e-07 3026.2175
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890 0.0064015712 2.4575869e-07 3027.4855
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900 0.0064038584 2.1001191e-07 3028.5506
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910 0.0064058333 1.8353805e-07 3029.4694
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920 0.006407573 1.6320008e-07 3030.2782
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930 0.0064091297 1.4712417e-07 3031.0014
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940 0.0064105403 1.3412445e-07 3031.6562
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950 0.0064118317 1.2341509e-07 3032.2552
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960 0.0064130243 1.1445544e-07 3032.808
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970 0.0064141337 1.0686175e-07 3033.3219
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980 0.0064151722 1.0035437e-07 3033.8027
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990 0.0064161498 9.4724852e-08 3034.2549
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1000 0.0064170744 8.9814769e-08 3034.6824
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1010 0.0064179527 8.5501639e-08 3035.0882
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1020 0.0064187902 8.1689338e-08 3035.475
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1030 0.0064195915 7.8301418e-08 3035.8449
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1040 0.0064203606 7.5276356e-08 3036.1997
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1050 0.0064211009 7.2564109e-08 3036.541
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1060 0.0064218154 7.0123584e-08 3036.8703
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1070 0.0064225065 6.7920744e-08 3037.1886
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1080 0.0064231766 6.5927178e-08 3037.4971
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1090 0.0064238276 6.4119002e-08 3037.7967
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1100 0.0064244613 6.2476011e-08 3038.0882
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1110 0.0064250792 6.0981016e-08 3038.3724
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1120 0.0064256828 5.9619315e-08 3038.6498
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1130 0.0064262733 5.8378279e-08 3038.9212
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1140 0.0064268519 5.7247013e-08 3039.1869
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1150 0.0064274196 5.6216088e-08 3039.4476
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1160 0.0064279775 5.5277318e-08 3039.7037
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1170 0.0064285264 5.4423582e-08 3039.9556
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1180 0.006429067 5.3648672e-08 3040.2036
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1190 0.0064296003 5.294717e-08 3040.4482
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1200 0.0064301269 5.2314351e-08 3040.6897
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1210 0.0064306474 5.1746091e-08 3040.9283
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1220 0.0064311625 5.1238802e-08 3041.1644
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1230 0.0064316729 5.0789368e-08 3041.3983
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1240 0.0064321789 5.0395101e-08 3041.6301
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1250 0.0064326813 5.0053692e-08 3041.8603
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1260 0.0064331805 4.9763183e-08 3042.0889
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1270 0.006433677 4.9521937e-08 3042.3163
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1280 0.0064341713 4.9328614e-08 3042.5427
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1290 0.0064346639 4.9182151e-08 3042.7682
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1300 0.0064351552 4.9081752e-08 3042.9931
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1310 0.0064356458 4.9026872e-08 3043.2177
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1320 0.006436136 4.9017214e-08 3043.4421
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1330 0.0064366262 4.9052721e-08 3043.6666
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1340 0.0064371171 4.9133581e-08 3043.8912
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1350 0.006437609 4.9260223e-08 3044.1164
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1360 0.0064381023 4.9433327e-08 3044.3422
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1370 0.0064385976 4.9653831e-08 3044.569
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1380 0.0064390953 4.9922944e-08 3044.7968
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1390 0.0064395959 5.0242164e-08 3045.0261
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1400 0.0064401 5.0613297e-08 3045.2568
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1410 0.006440608 5.1038483e-08 3045.4895
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1420 0.0064411205 5.1520228e-08 3045.7242
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1430 0.0064416381 5.2061443e-08 3045.9613
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1440 0.0064421614 5.2665486e-08 3046.201
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1450 0.006442691 5.3336219e-08 3046.4437
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1460 0.0064432276 5.4078074e-08 3046.6896
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1470 0.006443772 5.4896126e-08 3046.9392
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1480 0.0064443249 5.5796191e-08 3047.1927
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1490 0.0064448873 5.6784937e-08 3047.4506
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1500 0.0064454599 5.7870017e-08 3047.7132
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1510 0.0064460439 5.9060235e-08 3047.9812
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1520 0.0064466403 6.0365742e-08 3048.2549
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1530 0.0064472503 6.1798287e-08 3048.5349
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1540 0.0064478752 6.337151e-08 3048.822
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1550 0.0064485166 6.5101323e-08 3049.1166
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1560 0.006449176 6.7006371e-08 3049.4197
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1570 0.0064498554 6.9108623e-08 3049.732
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1580 0.0064505567 7.1434118e-08 3050.0546
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1590 0.0064512824 7.4013931e-08 3050.3885
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1600 0.0064520352 7.6885409e-08 3050.7351
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1610 0.0064528182 8.0093813e-08 3051.0957
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1620 0.006453635 8.3694486e-08 3051.472
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1630 0.0064544898 8.7755778e-08 3051.8661
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1640 0.0064553876 9.2363047e-08 3052.2802
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1650 0.0064563343 9.7624226e-08 3052.7171
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1660 0.0064573371 1.0367771e-07 3053.1801
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1670 0.0064584046 1.1070379e-07 3053.6733
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1680 0.0064595476 1.1894157e-07 3054.2017
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1690 0.0064607796 1.2871484e-07 3054.7716
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1700 0.0064621178 1.4047265e-07 3055.391
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1710 0.0064635847 1.5485559e-07 3056.0705
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1720 0.0064652106 1.7280864e-07 3056.8241
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1730 0.0064670371 1.9578361e-07 3057.6713
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1740 0.0064691241 2.261258e-07 3058.6401
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1750 0.0064715615 2.6787347e-07 3059.7724
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1760 0.0064744931 3.2858822e-07 3061.1353
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1770 0.0064781697 4.2416554e-07 3062.8461
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1780 0.0064830857 5.9426003e-07 3065.1356
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1790 0.0064904338 9.7042692e-07 3068.5608
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1800 0.006504521 2.3570057e-06 3075.1339
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1810 0.0066489551 2.5350137e-05 3142.596
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1820 0.0067263358 2.0982567e-06 3178.7218
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1830 0.0067413263 1.0389873e-06 3185.7117
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1840 0.0067499639 7.021379e-07 3189.736
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1850 0.0067561793 5.4125252e-07 3192.6298
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1860 0.00676114 4.4920623e-07 3194.938
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1870 0.0067653505 3.911598e-07 3196.8961
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1880 0.0067690759 3.5254253e-07 3198.6279
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1890 0.0067724748 3.2626983e-07 3200.2074
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1900 0.0067756518 3.0855768e-07 3201.6834
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1910 0.0067786819 2.9728199e-07 3203.0908
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1920 0.0067816236 2.9125633e-07 3204.457
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1930 0.0067845263 2.8989566e-07 3205.8049
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1940 0.0067874357 2.9306921e-07 3207.156
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1950 0.0067903982 3.0106889e-07 3208.5318
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1960 0.006793465 3.1467844e-07 3209.9563
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1970 0.0067966982 3.3537556e-07 3211.4583
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1980 0.0068001793 3.6577201e-07 3213.0759
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1990 0.0068040239 4.1056728e-07 3214.863
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2000 0.0068084116 4.7878365e-07 3216.9034
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2010 0.0068136505 5.897605e-07 3219.3409
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2020 0.0068203489 7.9292336e-07 3222.4591
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2030 0.0068300039 1.259738e-06 3226.9568
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2040 0.0068484332 3.1869606e-06 3235.5484
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2050 0.00704302 3.1308435e-05 3326.3332
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2060 0.0073582601 1.9393034e-05 3473.3099
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2070 0.0076291992 6.1118973e-06 3599.5265
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2080 0.0076591273 1.397136e-06 3613.4525
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2090 0.0076695786 7.5324795e-07 3618.31
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2100 0.0076758692 5.1095756e-07 3621.2308
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2110 0.0076803593 3.8613872e-07 3623.3137
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2120 0.0076838539 3.1077232e-07 3624.9334
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2130 0.0076867208 2.6065521e-07 3626.2611
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2140 0.0076891581 2.2509342e-07 3627.3889
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2150 0.007691284 1.9865679e-07 3628.372
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2160 0.0076931748 1.7830513e-07 3629.2457
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2170 0.0076948825 1.6220815e-07 3630.0343
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2180 0.0076964439 1.4920028e-07 3630.7548
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2190 0.0076978861 1.3850522e-07 3631.42
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2200 0.0076992297 1.2958672e-07 3632.0393
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2210 0.0077004907 1.2206289e-07 3632.6203
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2220 0.0077016817 1.1565477e-07 3633.1687
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2230 0.0077028128 1.1015407e-07 3633.6892
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2240 0.0077038924 1.0540234e-07 3634.1859
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2250 0.0077049274 1.0127711e-07 3634.6618
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2260 0.0077059236 9.7682361e-08 3635.1197
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2270 0.0077068859 9.454193e-08 3635.5619
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2280 0.0077078187 9.1794781e-08 3635.9903
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2290 0.0077087255 8.9391579e-08 3636.4067
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2300 0.0077096098 8.7292175e-08 3636.8125
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2310 0.0077104742 8.5463727e-08 3637.2092
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2320 0.0077113216 8.3879281e-08 3637.598
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2330 0.007712154 8.2516693e-08 3637.9798
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2340 0.0077129738 8.1357804e-08 3638.3557
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2350 0.0077137829 8.0387796e-08 3638.7267
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2360 0.0077145831 7.9594705e-08 3639.0935
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2370 0.0077153761 7.8969036e-08 3639.457
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2380 0.0077161635 7.8503481e-08 3639.8178
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2390 0.007716947 7.8192701e-08 3640.1769
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2400 0.0077177281 7.8033171e-08 3640.5348
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2410 0.0077185083 7.8023089e-08 3640.8923
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2420 0.007719289 7.8162318e-08 3641.25
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2430 0.0077200718 7.8452384e-08 3641.6087
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2440 0.0077208582 7.8896522e-08 3641.9691
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2450 0.0077216498 7.9499759e-08 3642.3318
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2460 0.0077224481 8.026906e-08 3642.6977
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2470 0.0077232549 8.1213529e-08 3643.0675
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2480 0.0077240719 8.2344683e-08 3643.442
|
|
2490 0.0077249012 8.3676812e-08 3643.8222
|
|
2500 0.0077257448 8.5227445e-08 3644.209
|
|
2510 0.0077266049 8.7017961e-08 3644.6035
|
|
2520 0.0077274841 8.9074372e-08 3645.0068
|
|
2530 0.0077283852 9.1428349e-08 3645.4203
|
|
2540 0.0077293113 9.4118559e-08 3645.8454
|
|
2550 0.0077302659 9.7192441e-08 3646.2837
|
|
2560 0.0077312533 1.0070857e-07 3646.7372
|
|
2570 0.0077322781 1.0473987e-07 3647.208
|
|
2580 0.0077333458 1.0937801e-07 3647.6987
|
|
2590 0.007734463 1.1473957e-07 3648.2124
|
|
2600 0.0077356377 1.2097481e-07 3648.7528
|
|
2610 0.0077368793 1.2828037e-07 3649.3242
|
|
2620 0.0077381998 1.3691837e-07 3649.9322
|
|
2630 0.0077396139 1.4724543e-07 3650.5836
|
|
2640 0.0077411406 1.5975888e-07 3651.2873
|
|
2650 0.0077428048 1.7517253e-07 3652.0548
|
|
2660 0.0077446398 1.9454711e-07 3652.9016
|
|
2670 0.0077466922 2.1952673e-07 3653.8493
|
|
2680 0.0077490288 2.5279733e-07 3654.929
|
|
2690 0.0077517515 2.9905194e-07 3656.188
|
|
2700 0.0077550252 3.6725589e-07 3657.7029
|
|
2710 0.0077591434 4.7681009e-07 3659.6101
|
|
2720 0.0077647038 6.7839241e-07 3662.1874
|
|
2730 0.007773234 1.1552111e-06 3666.1446
|
|
2740 0.0077911374 3.3406902e-06 3674.458
|
|
2750 0.0079702 8.4184292e-06 3757.6696
|
|
2760 0.008006114 1.4496754e-06 3774.3449
|
|
2770 0.0080166835 7.3926386e-07 3779.2462
|
|
2780 0.0080227734 4.8640717e-07 3782.0672
|
|
2790 0.0080270055 3.5945058e-07 3784.0255
|
|
2800 0.0080302318 2.8394384e-07 3785.517
|
|
2810 0.008032832 2.3422206e-07 3786.7179
|
|
2820 0.0080350072 1.9916814e-07 3787.7215
|
|
2830 0.0080368761 1.7321525e-07 3788.5831
|
|
2840 0.0080385144 1.5327931e-07 3789.3377
|
|
2850 0.0080399734 1.3751893e-07 3790.0091
|
|
2860 0.0080412891 1.2476931e-07 3790.6141
|
|
2870 0.0080424879 1.1425897e-07 3791.1649
|
|
2880 0.0080435897 1.0545738e-07 3791.6707
|
|
2890 0.0080446097 9.7988142e-08 3792.1386
|
|
2900 0.0080455599 9.1577084e-08 3792.5741
|
|
2910 0.00804645 8.6019912e-08 3792.9818
|
|
2920 0.0080472879 8.1161402e-08 3793.3653
|
|
2930 0.0080480798 7.6881575e-08 3793.7275
|
|
2940 0.0080488311 7.3086284e-08 3794.0709
|
|
2950 0.0080495465 6.9700651e-08 3794.3977
|
|
2960 0.0080502295 6.666441e-08 3794.7094
|
|
2970 0.0080508836 6.3928523e-08 3795.0078
|
|
2980 0.0080515116 6.1452701e-08 3795.2941
|
|
2990 0.0080521158 5.9203545e-08 3795.5694
|
|
3000 0.0080526985 5.7153146e-08 3795.8346
|
|
3010 0.0080532614 5.5278009e-08 3796.0908
|
|
3020 0.0080538063 5.3558217e-08 3796.3386
|
|
3030 0.0080543347 5.1976785e-08 3796.5788
|
|
3040 0.0080548478 5.051914e-08 3796.8119
|
|
3050 0.0080553469 4.9172716e-08 3797.0385
|
|
3060 0.0080558329 4.7926619e-08 3797.2591
|
|
3070 0.0080563069 4.6771366e-08 3797.4741
|
|
3080 0.0080567697 4.5698662e-08 3797.6839
|
|
3090 0.0080572222 4.4701228e-08 3797.8889
|
|
3100 0.0080576649 4.3772647e-08 3798.0895
|
|
3110 0.0080580987 4.2907247e-08 3798.2858
|
|
3120 0.0080585241 4.2099999e-08 3798.4784
|
|
3130 0.0080589417 4.1346425e-08 3798.6672
|
|
3140 0.0080593519 4.0642535e-08 3798.8527
|
|
3150 0.0080597554 3.9984758e-08 3799.0351
|
|
3160 0.0080601524 3.9369895e-08 3799.2145
|
|
3170 0.0080605435 3.8795073e-08 3799.3911
|
|
3180 0.008060929 3.8257705e-08 3799.5651
|
|
3190 0.0080613093 3.7755461e-08 3799.7368
|
|
3200 0.0080616847 3.7286239e-08 3799.9062
|
|
3210 0.0080620556 3.6848135e-08 3800.0734
|
|
3220 0.0080624222 3.6439432e-08 3800.2387
|
|
3230 0.0080627848 3.6058573e-08 3800.4022
|
|
3240 0.0080631438 3.5704146e-08 3800.564
|
|
3250 0.0080634994 3.5374876e-08 3800.7241
|
|
3260 0.0080638517 3.5069606e-08 3800.8828
|
|
3270 0.0080642011 3.4787289e-08 3801.0402
|
|
3280 0.0080645478 3.4526978e-08 3801.1962
|
|
3290 0.008064892 3.4287819e-08 3801.3511
|
|
3300 0.0080652339 3.4069042e-08 3801.505
|
|
3310 0.0080655736 3.3869955e-08 3801.6578
|
|
3320 0.0080659115 3.368994e-08 3801.8098
|
|
3330 0.0080662477 3.3528444e-08 3801.961
|
|
3340 0.0080665823 3.3384981e-08 3802.1115
|
|
3350 0.0080669156 3.3259123e-08 3802.2613
|
|
3360 0.0080672476 3.3150499e-08 3802.4106
|
|
3370 0.0080675787 3.305879e-08 3802.5594
|
|
3380 0.008067909 3.2983732e-08 3802.7078
|
|
3390 0.0080682385 3.2925108e-08 3802.8559
|
|
3400 0.0080685676 3.288275e-08 3803.0038
|
|
3410 0.0080688963 3.2856537e-08 3803.1515
|
|
3420 0.0080692248 3.2846395e-08 3803.2991
|
|
3430 0.0080695532 3.2852293e-08 3803.4466
|
|
3440 0.0080698819 3.2874247e-08 3803.5943
|
|
3450 0.0080702108 3.2912319e-08 3803.742
|
|
3460 0.0080705401 3.2966617e-08 3803.89
|
|
3470 0.0080708701 3.3037293e-08 3804.0382
|
|
3480 0.0080712008 3.312455e-08 3804.1868
|
|
3490 0.0080715325 3.3228638e-08 3804.3358
|
|
3500 0.0080718653 3.3349858e-08 3804.4853
|
|
3510 0.0080721995 3.3488567e-08 3804.6355
|
|
3520 0.008072535 3.3645172e-08 3804.7862
|
|
3530 0.0080728723 3.3820145e-08 3804.9378
|
|
3540 0.0080732113 3.4014016e-08 3805.0901
|
|
3550 0.0080735524 3.4227383e-08 3805.2434
|
|
3560 0.0080738957 3.4460914e-08 3805.3977
|
|
3570 0.0080742414 3.4715354e-08 3805.5532
|
|
3580 0.0080745898 3.4991532e-08 3805.7098
|
|
3590 0.0080749411 3.5290364e-08 3805.8677
|
|
3600 0.0080752954 3.5612865e-08 3806.0271
|
|
3610 0.0080756531 3.5960156e-08 3806.188
|
|
3620 0.0080760143 3.6333475e-08 3806.3505
|
|
3630 0.0080763794 3.6734187e-08 3806.5148
|
|
3640 0.0080767487 3.7163802e-08 3806.681
|
|
3650 0.0080771224 3.7623985e-08 3806.8492
|
|
3660 0.0080775008 3.8116577e-08 3807.0196
|
|
3670 0.0080778843 3.8643614e-08 3807.1924
|
|
3680 0.0080782733 3.9207349e-08 3807.3676
|
|
3690 0.008078668 3.9810283e-08 3807.5455
|
|
3700 0.008079069 4.0455191e-08 3807.7262
|
|
3710 0.0080794766 4.114516e-08 3807.91
|
|
3720 0.0080798913 4.1883634e-08 3808.0971
|
|
3730 0.0080803137 4.2674459e-08 3808.2877
|
|
3740 0.0080807442 4.3521941e-08 3808.482
|
|
3750 0.0080811834 4.4430917e-08 3808.6803
|
|
3760 0.0080816321 4.5406834e-08 3808.883
|
|
3770 0.0080820908 4.6455843e-08 3809.0902
|
|
3780 0.0080825604 4.7584918e-08 3809.3025
|
|
3790 0.0080830416 4.8801987e-08 3809.5201
|
|
3800 0.0080835355 5.0116105e-08 3809.7436
|
|
3810 0.0080840429 5.1537653e-08 3809.9733
|
|
3820 0.0080845652 5.3078583e-08 3810.2097
|
|
3830 0.0080851034 5.4752728e-08 3810.4535
|
|
3840 0.008085659 5.6576175e-08 3810.7054
|
|
3850 0.0080862335 5.8567743e-08 3810.9659
|
|
3860 0.0080868289 6.0749572e-08 3811.236
|
|
3870 0.008087447 6.3147889e-08 3811.5166
|
|
3880 0.0080880901 6.5793981e-08 3811.8087
|
|
3890 0.008088761 6.8725458e-08 3812.1136
|
|
3900 0.0080894626 7.1987928e-08 3812.4327
|
|
3910 0.0080901986 7.5637206e-08 3812.7675
|
|
3920 0.008090973 7.9742316e-08 3813.1201
|
|
3930 0.0080917909 8.4389592e-08 3813.4926
|
|
3940 0.008092658 8.9688414e-08 3813.8879
|
|
3950 0.0080935816 9.5779352e-08 3814.3091
|
|
3960 0.0080945703 1.0284601e-07 3814.7604
|
|
3970 0.0080956349 1.1113264e-07 3815.2467
|
|
3980 0.0080967891 1.2097115e-07 3815.7742
|
|
3990 0.0080980502 1.3282379e-07 3816.3511
|
|
4000 0.0080994413 1.4735308e-07 3816.9878
|
|
4010 0.0081009931 1.6554202e-07 3817.6987
|
|
4020 0.0081027486 1.8891116e-07 3818.5035
|
|
4030 0.0081047696 2.1993774e-07 3819.4308
|
|
4040 0.0081071501 2.6293325e-07 3820.524
|
|
4050 0.0081100418 3.2608623e-07 3821.8531
|
|
4060 0.0081137136 4.2695471e-07 3823.5422
|
|
4070 0.0081187073 6.1068659e-07 3825.8415
|
|
4080 0.0081263808 1.0353843e-06 3829.3781
|
|
4090 0.0081421033 2.8175459e-06 3836.6316
|
|
4100 0.0083319479 3.0660994e-05 3924.296
|
|
4110 0.0086521081 2.4031675e-05 4072.0381
|
|
4120 0.0089367803 5.8263834e-06 4203.2922
|
|
4130 0.0089679114 1.6262217e-06 4217.6293
|
|
4140 0.0089805825 9.6546502e-07 4223.4594
|
|
4150 0.0089889356 7.1159925e-07 4227.3001
|
|
4160 0.0089954101 5.8311893e-07 4230.2754
|
|
4170 0.0090008803 5.1000973e-07 4232.7881
|
|
4180 0.0090057682 4.6713078e-07 4235.0326
|
|
4190 0.0090103206 4.4370361e-07 4237.1225
|
|
4200 0.0090147071 4.3491502e-07 4239.1361
|
|
4210 0.0090190645 4.3912951e-07 4241.1362
|
|
4220 0.0090235243 4.570826e-07 4243.1834
|
|
4230 0.0090282367 4.9222468e-07 4245.3469
|
|
4240 0.0090334045 5.5254852e-07 4247.72
|
|
4250 0.0090393478 6.5600428e-07 4250.4502
|
|
4260 0.0090466656 8.4827393e-07 4253.8133
|
|
4270 0.0090567641 1.2818738e-06 4258.457
|
|
4280 0.0090746835 2.9033891e-06 4266.7027
|
|
4290 0.0092346752 2.9451638e-05 4340.3839
|
|
4300 0.0093466586 4.9023913e-06 4391.9319
|
|
4310 0.0093992941 7.8400922e-06 4416.149
|
|
4320 0.0097053159 4.3362296e-05 4556.9393
|
|
4330 0.010037349 4.9648086e-05 4709.5604
|
|
4340 0.010297354 8.8232096e-06 4828.9697
|
|
4350 0.010503113 4.4016316e-05 4923.4016
|
|
4360 0.010926633 4.2142313e-05 5117.622
|
|
4370 0.011318805 4.0285407e-05 5297.2575
|
|
4380 0.011746199 4.3755472e-05 5492.8047
|
|
4390 0.012044606 2.1150168e-05 5629.1924
|
|
4400 0.01231664 7.0784321e-06 5753.4243
|
|
4410 0.01236554 3.954763e-06 5775.7358
|
|
4420 0.012415 8.8450437e-06 5798.2999
|
|
4430 0.012723996 3.6113036e-05 5939.2622
|
|
4440 0.013109261 4.5827638e-05 6114.8493
|
|
4450 0.013251276 2.6649019e-06 6179.5172
|
|
4460 0.013269544 1.2200106e-06 6187.8251
|
|
4470 0.013279619 8.155501e-07 6192.4028
|
|
4480 0.013286853 6.3300974e-07 6195.6879
|
|
4490 0.01329269 5.3347649e-07 6198.3373
|
|
4500 0.013297735 4.7451627e-07 6200.6261
|
|
4510 0.013302306 4.392029e-07 6202.6992
|
|
4520 0.013306599 4.1982963e-07 6204.6461
|
|
4530 0.013310757 4.1285331e-07 6206.5311
|
|
4540 0.013314895 4.1710029e-07 6208.4074
|
|
4550 0.013319128 4.3324769e-07 6210.3267
|
|
4560 0.013323586 4.6410935e-07 6212.348
|
|
4570 0.013328439 5.1597347e-07 6214.5493
|
|
4580 0.01333395 6.0235495e-07 6217.0498
|
|
4590 0.013340584 7.5537668e-07 6220.0613
|
|
4600 0.013349342 1.0699582e-06 6224.0388
|
|
4610 0.013363183 1.98365e-06 6230.3293
|
|
4620 0.013404081 1.4367775e-05 6248.9319
|
|
4630 0.013593325 3.787203e-06 6335.0239
|
|
4640 0.01361833 1.6441528e-06 6346.3866
|
|
4650 0.013632159 1.1592769e-06 6352.6667
|
|
4660 0.013642828 9.8623051e-07 6357.5101
|
|
4670 0.013652418 9.4451692e-07 6361.8626
|
|
4680 0.013662041 1.0034733e-06 6366.2295
|
|
4690 0.013672824 1.2061779e-06 6371.1243
|
|
4700 0.013686941 1.780995e-06 6377.5343
|
|
4710 0.013713088 4.7634009e-06 6389.4131
|
|
4720 0.013968014 3.9765415e-05 6505.2802
|
|
4730 0.014228787 6.2632217e-06 6623.7185
|
|
4740 0.014278333 4.7934169e-06 6646.2018
|
|
4750 0.014382212 5.1069055e-05 6693.3424
|
|
4760 0.014525205 2.0381123e-06 6758.2178
|
|
4770 0.014538504 8.2250651e-07 6764.2412
|
|
4780 0.014544984 4.9114353e-07 6767.1723
|
|
4790 0.014549144 3.4212232e-07 6769.0518
|
|
4800 0.014552156 2.589287e-07 6770.4109
|
|
4810 0.014554491 2.0641662e-07 6771.4633
|
|
4820 0.014556384 1.7052382e-07 6772.315
|
|
4830 0.014557966 1.4457875e-07 6773.0262
|
|
4840 0.014559319 1.250293e-07 6773.6339
|
|
4850 0.014560498 1.09819e-07 6774.1626
|
|
4860 0.014561539 9.7678962e-08 6774.629
|
|
4870 0.01456247 8.7785899e-08 6775.0453
|
|
4880 0.01456331 7.9583482e-08 6775.4205
|
|
4890 0.014564074 7.2682934e-08 6775.7613
|
|
4900 0.014564773 6.6804784e-08 6776.0732
|
|
4910 0.014565418 6.1743238e-08 6776.3601
|
|
4920 0.014566015 5.7343571e-08 6776.6256
|
|
4930 0.014566571 5.3487327e-08 6776.8723
|
|
4940 0.01456709 5.0082359e-08 6777.1026
|
|
4950 0.014567577 4.7055963e-08 6777.3183
|
|
4960 0.014568035 4.4350048e-08 6777.521
|
|
4970 0.014568467 4.1917669e-08 6777.712
|
|
4980 0.014568876 3.9720495e-08 6777.8926
|
|
4990 0.014569265 3.7726941e-08 6778.0636
|
|
5000 0.014569634 3.5910753e-08 6778.2261
|
|
Loop time of 24.155 on 1 procs for 5000 steps with 32000 atoms
|
|
|
|
Performance: 0.001 ns/day, 37368.951 hours/ns, 206.996 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 15.795 | 15.795 | 15.795 | 0.0 | 65.39
|
|
Neigh | 1.5182 | 1.5182 | 1.5182 | 0.0 | 6.29
|
|
Comm | 0.58555 | 0.58555 | 0.58555 | 0.0 | 2.42
|
|
Output | 0.0064323 | 0.0064323 | 0.0064323 | 0.0 | 0.03
|
|
Modify | 5.619 | 5.619 | 5.619 | 0.0 | 23.26
|
|
Other | | 0.6313 | | | 2.61
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 13556 ave 13556 max 13556 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 576016 ave 576016 max 576016 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 576016
|
|
Ave neighs/atom = 18.0005
|
|
Neighbor list builds = 68
|
|
Dangerous builds = 42
|
|
Total wall time: 0:00:24
|