forked from lijiext/lammps
673 lines
37 KiB
Plaintext
673 lines
37 KiB
Plaintext
LAMMPS (7 Jul 2009)
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#AtC Two temperature Coupling
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# DESCRIPTION:
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# full overlap of MD and FE regions with full periodic boundary conditions.
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# initial electron and phonon temperatures are different and then allowed to
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# relax.
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#
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units real
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atom_style atomic
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boundary p p p
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# create domain
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#lattice type reduced density rho* = 4*(sigma/a)^3,
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# where N = 4 for fcc,
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# s = 3.405 A (Wagner)
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# a = 5.25 A (Ashcroft & Mermin, p. 70)
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lattice fcc 5.405 origin 0.25 0.25 0.25
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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pair_style lj/cut 13.5
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read_data uniform_exchange_init.data
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orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
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1 by 1 by 1 processor grid
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3456 atoms
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3456 velocities
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region simRegion block -12 12 -3 3 -3 3
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region feRegion block -12 12 -3 3 -3 3
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# create atoms
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region mdRegion block -12 12 -3 3 -3 3
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# specify interal/ghost atoms
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region mdInternal block -12 12 -3 3 -3 3
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group internal region mdInternal
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3456 atoms in group internal
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc two_temperature Ar_ttm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC fem create mesh 4 1 1 feRegion p p p
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# fix a temperature
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fix_modify AtC transfer fix temperature all 20.0
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fix_modify AtC transfer fix electron_temperature all 30.0
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timestep 5.0
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# output
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thermo_style custom step pe temp f_AtC[2] f_AtC[4]
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thermo 10
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# equilibrate MD field
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fix_modify AtC transfer thermal control rescale 13
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run 500
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Memory usage per processor = 21.0377 Mbytes
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Step PotEng Temp AtC[2] AtC[4]
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0 -6783.1469 40 20 30
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10 -6735.22 35.347373 20 30
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20 -6638.0676 13.590854 20 30
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30 -6546.9613 16.073857 20 30
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40 -6490.431 19.681958 20 30
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50 -6479.6344 18.576331 20 30
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60 -6478.1607 19.820313 20 30
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70 -6466.4024 19.347063 20 30
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80 -6460.4965 20.043544 20 30
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90 -6475.7847 21.525054 20 30
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100 -6506.4571 22.734929 20 30
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110 -6537.5028 21.72233 20 30
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120 -6560.5557 20.545507 20 30
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130 -6574.1125 20.005789 20 30
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140 -6580.4816 20.638888 20 30
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150 -6583.1325 20.170952 20 30
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160 -6585.5219 20.117764 20 30
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170 -6590.0974 20.060397 20 30
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180 -6596.3875 20.679965 20 30
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190 -6600.9942 20.347234 20 30
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200 -6601.4311 19.975895 20 30
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210 -6598.8067 19.945866 20 30
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220 -6595.9852 19.679031 20 30
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230 -6595.1077 19.944269 20 30
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240 -6595.9943 20.070388 20 30
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250 -6596.6556 20.011201 20 30
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260 -6595.7678 20.005789 20 30
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270 -6593.2664 19.759981 20 30
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280 -6589.8904 19.770089 20 30
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290 -6586.5561 19.876762 20 30
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300 -6583.355 19.976674 20 30
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310 -6580.8402 19.728887 20 30
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320 -6579.781 19.931828 20 30
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330 -6579.6954 20.004298 20 30
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340 -6579.3344 19.991891 20 30
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350 -6577.9943 19.863213 20 30
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360 -6576.2366 19.850666 20 30
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370 -6575.6064 19.992817 20 30
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380 -6577.2176 20.076185 20 30
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390 -6580.379 20.005789 20 30
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400 -6584.1107 20.372789 20 30
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410 -6587.9805 20.271504 20 30
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420 -6590.8266 20.093685 20 30
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430 -6591.9592 20.011482 20 30
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440 -6592.611 20.077122 20 30
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450 -6593.5045 20.07691 20 30
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460 -6593.8748 20.010686 20 30
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470 -6593.217 19.98456 20 30
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480 -6591.7933 19.843386 20 30
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490 -6589.9573 19.837677 20 30
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500 -6587.2689 19.832888 20 30
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Loop time of 35.8006 on 1 procs for 500 steps with 3456 atoms
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Pair time (%) = 15.2531 (42.6057)
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Neigh time (%) = 6.75833 (18.8777)
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Comm time (%) = 0.191267 (0.534258)
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Outpt time (%) = 0.0041759 (0.0116643)
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Other time (%) = 13.5937 (37.9707)
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Nlocal: 3456 ave 3456 max 3456 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 17500 ave 17500 max 17500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.15129e+06 ave 1.15129e+06 max 1.15129e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 2.30259e+06 ave 2.30259e+06 max 2.30259e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2302588
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Ave neighs/atom = 666.258
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Neighbor list builds = 50
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Dangerous builds = 0
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# relax
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fix_modify AtC transfer output uniform_exchangeFE 100 text
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fix_modify AtC transfer atomic_output uniform_exchangeMD 10000
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fix_modify AtC transfer filter type exponential
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fix_modify AtC transfer filter scale 5.0e2
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fix_modify AtC transfer filter on
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fix_modify AtC transfer unfix temperature all
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fix_modify AtC transfer unfix electron_temperature all
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fix_modify AtC transfer thermal control flux
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# run with FE
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run 5000
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Memory usage per processor = 21.4955 Mbytes
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Step PotEng Temp AtC[2] AtC[4]
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500 -6587.2689 19.832888 20 30
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510 -6583.6679 19.63388 19.99067 29.921403
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520 -6580.4044 19.4659 19.964127 29.843272
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530 -6578.0632 19.385557 19.929008 29.765503
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540 -6576.7688 19.408522 19.894578 29.688066
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550 -6577.5441 19.634386 19.875758 29.611022
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560 -6580.0311 20.033795 19.890374 29.53457
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570 -6582.692 20.453287 19.943612 29.459004
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580 -6584.4988 20.792547 20.027892 29.384591
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590 -6584.8106 20.986314 20.129173 29.311509
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600 -6583.0642 20.973001 20.22873 29.239803
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610 -6579.3187 20.764598 20.306625 29.16936
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620 -6575.2098 20.510316 20.35374 29.099949
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630 -6571.8246 20.325666 20.375584 29.031339
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640 -6569.5494 20.242631 20.383183 28.96337
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650 -6568.5339 20.279067 20.388293 28.895976
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660 -6569.1807 20.481137 20.404722 28.82919
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670 -6571.8804 20.888192 20.449466 28.763169
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680 -6575.8853 21.427508 20.536803 28.698198
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690 -6578.9633 21.878185 20.664173 28.634605
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700 -6578.9118 22.022484 20.807267 28.572603
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710 -6575.3784 21.818747 20.931312 28.51215
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720 -6570.6353 21.492481 21.01549 28.452979
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730 -6567.3963 21.301197 21.066664 28.39478
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740 -6566.2643 21.309502 21.105617 28.337373
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750 -6566.5396 21.457094 21.149722 28.280738
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760 -6567.3538 21.656064 21.206898 28.224948
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770 -6568.3366 21.872173 21.278393 28.170108
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780 -6569.7079 22.127021 21.365289 28.116326
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790 -6571.8911 22.460621 21.472163 28.063731
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800 -6573.915 22.778464 21.601239 28.012488
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810 -6573.25 22.83355 21.736318 27.962706
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820 -6568.3888 22.472517 21.841822 27.914274
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830 -6561.7617 21.926658 21.890085 27.866811
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840 -6557.7119 21.622644 21.892222 27.81988
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850 -6557.6644 21.705712 21.886316 27.773274
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860 -6559.1067 21.938106 21.89967 27.727064
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870 -6558.3139 21.958478 21.924594 27.681388
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880 -6555.286 21.753082 21.935245 27.636218
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890 -6553.5069 21.670608 21.929199 27.591405
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900 -6554.6754 21.873951 21.93129 27.546912
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910 -6557.3535 22.227866 21.961833 27.502902
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920 -6559.804 22.562976 22.023052 27.459614
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930 -6561.1035 22.79027 22.104812 27.417244
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940 -6561.0754 22.886975 22.193563 27.375888
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950 -6559.6583 22.843876 22.275637 27.335535
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960 -6557.4925 22.726414 22.340854 27.296074
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970 -6556.6435 22.735242 22.393663 27.257372
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980 -6558.3713 22.994521 22.455738 27.219413
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990 -6560.8396 23.325967 22.542517 27.182345
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1000 -6561.3932 23.466884 22.643974 27.146328
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1010 -6558.92 23.310436 22.73347 27.111357
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1020 -6554.7313 22.97887 22.788548 27.077224
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1030 -6551.9728 22.778205 22.811405 27.043641
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1040 -6552.7121 22.918294 22.830752 27.010464
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1050 -6555.4107 23.25518 22.874224 26.977793
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1060 -6557.2332 23.507029 22.942583 26.945836
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1070 -6557.3475 23.592787 23.019287 26.914715
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1080 -6556.597 23.589643 23.091387 26.884426
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1090 -6555.4951 23.548501 23.154448 26.854904
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1100 -6553.7313 23.441062 23.204214 26.826055
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1110 -6551.9517 23.328444 23.237874 26.797754
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1120 -6551.0782 23.301201 23.26207 26.769892
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1130 -6550.2773 23.281684 23.282808 26.742424
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1140 -6549.0221 23.216408 23.297021 26.715309
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1150 -6547.9388 23.165837 23.304079 26.688486
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1160 -6547.5388 23.17981 23.308483 26.661913
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1170 -6549.0771 23.386392 23.322795 26.635614
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1180 -6552.9501 23.82246 23.368332 26.609757
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1190 -6556.3527 24.216018 23.451529 26.584629
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1200 -6556.0233 24.248394 23.546626 26.56043
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1210 -6551.6739 23.885282 23.613811 26.53707
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1220 -6546.3396 23.413349 23.631352 26.51421
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1230 -6543.8694 23.214363 23.6148 26.491499
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1240 -6545.2248 23.388954 23.601111 26.468824
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1250 -6548.9978 23.804744 23.619657 26.446347
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1260 -6552.0331 24.153528 23.675151 26.42436
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1270 -6551.2447 24.130608 23.740189 26.403048
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1280 -6546.9419 23.761466 23.776739 26.382311
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1290 -6543.2504 23.442367 23.773669 26.361846
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1300 -6544.0697 23.560897 23.762296 26.341452
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1310 -6548.1889 24.00497 23.783494 26.321251
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1320 -6550.8691 24.316793 23.840927 26.301545
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1330 -6550.16 24.296091 23.904741 26.282495
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1340 -6547.5804 24.091397 23.948993 26.264021
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1350 -6545.5875 23.937081 23.970706 26.245937
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1360 -6545.7935 23.992778 23.986105 26.228124
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1370 -6547.9636 24.244836 24.016755 26.210627
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1380 -6550.0271 24.487949 24.069589 26.193606
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1390 -6550.748 24.602181 24.133807 26.177193
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1400 -6549.5567 24.526748 24.193782 26.161407
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1410 -6545.7348 24.189059 24.226461 26.146114
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1420 -6541.8049 23.835117 24.220739 26.131029
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1430 -6539.7085 23.656302 24.19082 26.115899
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1440 -6539.9557 23.705239 24.158333 26.100628
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1450 -6542.6224 23.996103 24.146799 26.085297
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1460 -6546.255 24.386388 24.170746 26.070146
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1470 -6548.5015 24.643846 24.224187 26.055442
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1480 -6547.7415 24.610745 24.281882 26.04131
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1490 -6545.2911 24.406159 24.319952 26.027667
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1500 -6544.0033 24.31102 24.33879 26.014338
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1510 -6545.1817 24.454182 24.359724 26.001255
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1520 -6546.9716 24.656688 24.397463 25.988511
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1530 -6547.337 24.722103 24.444177 25.976212
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1540 -6546.4396 24.665666 24.485712 25.964361
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1550 -6544.6031 24.515493 24.513107 25.952873
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1560 -6542.0417 24.286541 24.519007 25.941602
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1570 -6539.924 24.098546 24.503746 25.93037
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1580 -6539.2427 24.051084 24.479094 25.919055
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1590 -6540.47 24.188563 24.461792 25.907656
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1600 -6543.5268 24.510003 24.469289 25.896308
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1610 -6546.3182 24.810245 24.508235 25.885248
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1620 -6544.9543 24.707464 24.552878 25.874633
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1630 -6539.6863 24.213642 24.560345 25.864314
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1640 -6535.4885 23.822162 24.521524 25.853923
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1650 -6535.6525 23.850915 24.471296 25.84323
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1660 -6537.9998 24.099209 24.442787 25.83231
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1670 -6540.151 24.332665 24.440284 25.821366
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1680 -6542.4466 24.584801 24.460451 25.810588
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1690 -6544.8542 24.849339 24.503996 25.800154
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1700 -6546.292 25.0213 24.564184 25.790224
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1710 -6546.4347 25.065675 24.628133 25.780869
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1720 -6545.9648 25.0447 24.685966 25.772068
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1730 -6545.5871 25.030591 24.73665 25.763758
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1740 -6544.4505 24.941938 24.77843 25.755877
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1750 -6541.6713 24.688734 24.79902 25.748305
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1760 -6539.0289 24.44345 24.7918 25.74083
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1770 -6539.3176 24.483553 24.775655 25.733299
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1780 -6542.0848 24.765189 24.779816 25.725774
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1790 -6543.1928 24.886643 24.805158 25.718447
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1800 -6540.1609 24.605257 24.818215 25.711348
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1810 -6535.7937 24.186873 24.792665 25.704246
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1820 -6534.2421 24.039421 24.74188 25.696869
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1830 -6536.6369 24.282841 24.703222 25.689179
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1840 -6539.9801 24.624823 24.700101 25.681396
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1850 -6540.2476 24.668839 24.715536 25.673753
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1860 -6538.3668 24.504144 24.720045 25.666255
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1870 -6537.6209 24.445697 24.712456 25.658791
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1880 -6538.6438 24.561109 24.709858 25.651336
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1890 -6539.466 24.660384 24.719506 25.643975
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1900 -6538.9182 24.624177 24.730114 25.636761
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1910 -6538.628 24.614154 24.735921 25.629663
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1920 -6540.1221 24.775356 24.749034 25.622688
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1930 -6542.452 25.023854 24.78218 25.615953
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1940 -6543.3431 25.134236 24.830292 25.609607
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1950 -6541.5193 24.976983 24.869936 25.603669
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1960 -6539.1628 24.760981 24.885117 25.597985
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1970 -6539.2823 24.783512 24.889791 25.592402
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1980 -6540.7963 24.942943 24.90599 25.586942
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1990 -6540.3741 24.91461 24.927471 25.581689
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2000 -6538.1889 24.712386 24.933358 25.576588
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2010 -6536.9679 24.602664 24.922546 25.571493
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2020 -6537.5036 24.6615 24.912017 25.566344
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2030 -6538.3282 24.752621 24.910662 25.561191
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2040 -6539.0384 24.830601 24.917315 25.556104
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2050 -6539.3726 24.877446 24.92958 25.551136
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2060 -6538.5177 24.805175 24.939349 25.546301
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2070 -6536.9777 24.663065 24.936466 25.541529
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2080 -6536.0953 24.583463 24.923169 25.536721
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2090 -6535.7139 24.554377 24.906814 25.531831
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2100 -6535.4232 24.532482 24.889552 25.526846
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2110 -6535.7906 24.576113 24.874652 25.52177
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2120 -6537.4405 24.750456 24.871846 25.516662
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2130 -6540.6254 25.071774 24.893787 25.511671
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2140 -6543.8757 25.408101 24.946696 25.507027
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2150 -6544.8455 25.519155 25.016043 25.502922
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2160 -6542.465 25.303874 25.07216 25.499358
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2170 -6538.0696 24.881733 25.089735 25.496107
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2180 -6534.4995 24.537126 25.067709 25.492839
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2190 -6533.6381 24.451523 25.02814 25.48933
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2200 -6535.3207 24.617318 24.998296 25.485564
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2210 -6537.6097 24.846562 24.99231 25.481694
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2220 -6538.0545 24.899867 25.000682 25.477883
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2230 -6536.3515 24.740221 25.00117 25.474147
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2240 -6534.7208 24.587268 24.984642 25.470368
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2250 -6535.237 24.647545 24.965848 25.466464
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2260 -6537.1641 24.843312 24.96326 25.462507
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2270 -6538.6557 24.998812 24.978116 25.45864
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2280 -6539.5707 25.09882 25.003003 25.454967
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2290 -6540.1337 25.165772 25.033386 25.451545
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2300 -6539.6374 25.12831 25.06263 25.448391
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2310 -6537.488 24.929215 25.076593 25.445435
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2320 -6535.5588 24.744551 25.069274 25.442517
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2330 -6535.6453 24.756559 25.054735 25.439519
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2340 -6537.6865 24.96228 25.053928 25.436478
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2350 -6539.5064 25.147711 25.073603 25.433547
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|
|
5140 -6537.9504 25.307283 25.294484 25.298049
|
|
5150 -6537.5766 25.271706 25.31233 25.298102
|
|
5160 -6536.315 25.15146 25.319554 25.298254
|
|
5170 -6535.9252 25.114151 25.317923 25.298416
|
|
5180 -6536.4797 25.166993 25.31887 25.29857
|
|
5190 -6536.1179 25.131359 25.321011 25.298741
|
|
5200 -6534.9205 25.015122 25.314483 25.298895
|
|
5210 -6534.1764 24.937389 25.298688 25.298953
|
|
5220 -6534.5271 24.971833 25.282929 25.298879
|
|
5230 -6535.3186 25.047102 25.27495 25.298714
|
|
5240 -6535.931 25.108114 25.273958 25.298519
|
|
5250 -6536.9152 25.207036 25.280381 25.298348
|
|
5260 -6538.4517 25.35902 25.298595 25.298277
|
|
5270 -6539.799 25.494651 25.329407 25.298406
|
|
5280 -6539.8898 25.50717 25.36441 25.298803
|
|
5290 -6538.0805 25.333627 25.38759 25.299432
|
|
5300 -6535.0967 25.042437 25.384621 25.300131
|
|
5310 -6533.658 24.896665 25.359622 25.300693
|
|
5320 -6535.3136 25.053548 25.339646 25.301057
|
|
5330 -6537.5652 25.272894 25.342373 25.301359
|
|
5340 -6537.8096 25.296812 25.356373 25.301742
|
|
5350 -6535.8769 25.106667 25.359182 25.302196
|
|
5360 -6533.9006 24.911229 25.341371 25.302578
|
|
5370 -6533.6917 24.885202 25.315233 25.302769
|
|
5380 -6535.1639 25.02472 25.298247 25.302783
|
|
5390 -6536.8588 25.192813 25.299422 25.302742
|
|
5400 -6536.3923 25.145895 25.306382 25.30275
|
|
5410 -6534.0169 24.912716 25.296709 25.302752
|
|
5420 -6532.4609 24.759441 25.268064 25.302588
|
|
5430 -6533.6554 24.873377 25.240966 25.302189
|
|
5440 -6537.273 25.226778 25.241142 25.301685
|
|
5450 -6540.52 25.548422 25.275716 25.301341
|
|
5460 -6540.7994 25.581781 25.323131 25.301347
|
|
5470 -6538.9727 25.411283 25.356422 25.301676
|
|
5480 -6538.026 25.32227 25.372919 25.302184
|
|
5490 -6538.1542 25.336104 25.386457 25.302798
|
|
5500 -6536.874 25.212637 25.393998 25.303497
|
|
Loop time of 478.494 on 1 procs for 5000 steps with 3456 atoms
|
|
|
|
Pair time (%) = 152.419 (31.8539)
|
|
Neigh time (%) = 67.4687 (14.1002)
|
|
Comm time (%) = 1.95807 (0.409215)
|
|
Outpt time (%) = 0.0418682 (0.00875)
|
|
Other time (%) = 256.606 (53.6279)
|
|
|
|
Nlocal: 3456 ave 3456 max 3456 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 17500 ave 17500 max 17500 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1.15063e+06 ave 1.15063e+06 max 1.15063e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 2.30127e+06 ave 2.30127e+06 max 2.30127e+06 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 2301266
|
|
Ave neighs/atom = 665.876
|
|
Neighbor list builds = 500
|
|
Dangerous builds = 0
|