5302074b3f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10709 f3b2605a-c512-4ea7-a41b-209d697bcdaa
619 lines
36 KiB
Plaintext
619 lines
36 KiB
Plaintext
LAMMPS (30 Aug 2013)
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Lattice spacing in x,y,z = 5.405 5.405 5.405
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Reading data file ...
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orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215)
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4 by 1 by 1 MPI processor grid
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3456 atoms
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3456 velocities
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3456 atoms in group internal
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ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: 2 materials defined from Ar_ttm.mat
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ATC: creating two_temperature extrinsic model
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ATC: 2 materials defined from Ar_ttm.mat
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ATC: created uniform mesh with 20 nodes, 4 unique nodes, and 4 elements
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Setting up run ...
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Memory usage per processor = 55.3317 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 9.11658 on 4 procs for 500 steps with 3456 atoms
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Pair time (%) = 4.69684 (51.5197)
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Neigh time (%) = 2.05383 (22.5285)
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Comm time (%) = 0.219258 (2.40505)
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Outpt time (%) = 0.00334954 (0.0367412)
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Other time (%) = 2.14331 (23.51)
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Nlocal: 864 ave 864 max 864 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 7924 ave 7924 max 7924 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 287824 ave 289277 max 286558 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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FullNghs: 575647 ave 575980 max 575238 min
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Histogram: 1 0 0 1 0 0 0 0 1 1
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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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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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Setting up run ...
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Memory usage per processor = 57.6419 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 19.465899 19.964127 29.843272
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530 -6578.0632 19.385556 19.929008 29.765503
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540 -6576.7688 19.408521 19.894578 29.688066
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550 -6577.5441 19.634385 19.875757 29.611022
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560 -6580.0311 20.033796 19.890374 29.53457
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570 -6582.692 20.453288 19.943612 29.459004
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580 -6584.4988 20.792548 20.027892 29.384591
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590 -6584.8106 20.986315 20.129173 29.311509
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600 -6583.0642 20.973002 20.22873 29.239803
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610 -6579.3187 20.764597 20.306625 29.16936
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620 -6575.2098 20.510314 20.35374 29.099949
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630 -6571.8246 20.325665 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 20.388292 28.895976
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660 -6569.1807 20.481136 20.404722 28.82919
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670 -6571.8804 20.888192 20.449466 28.763169
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680 -6575.8853 21.427509 20.536803 28.698198
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690 -6578.9633 21.878187 20.664173 28.634605
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700 -6578.9118 22.022487 20.807267 28.572603
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710 -6575.3783 21.818746 20.931312 28.51215
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720 -6570.6353 21.492478 21.01549 28.452979
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730 -6567.3963 21.301194 21.066664 28.39478
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740 -6566.2643 21.309502 21.105617 28.337373
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750 -6566.5396 21.457095 21.149722 28.280738
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760 -6567.3538 21.656065 21.206898 28.224948
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770 -6568.3366 21.872174 21.278393 28.170108
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780 -6569.7079 22.12702 21.365289 28.116326
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790 -6571.8911 22.460621 21.472163 28.063731
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800 -6573.915 22.778466 21.601239 28.012488
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810 -6573.25 22.833553 21.736319 27.962706
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820 -6568.3888 22.472517 21.841823 27.914274
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830 -6561.7616 21.926654 21.890086 27.866811
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840 -6557.7119 21.62264 21.892222 27.81988
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850 -6557.6645 21.705712 21.886316 27.773274
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860 -6559.1067 21.93811 21.89967 27.727064
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870 -6558.3139 21.958481 21.924594 27.681388
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880 -6555.286 21.75308 21.935246 27.636218
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890 -6553.5069 21.670604 21.929199 27.591405
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900 -6554.6754 21.87395 21.931289 27.546912
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910 -6557.3535 22.227867 21.961833 27.502902
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920 -6559.804 22.562978 22.023052 27.459614
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930 -6561.1035 22.790271 22.104812 27.417244
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940 -6561.0754 22.886975 22.193563 27.375888
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950 -6559.6583 22.843875 22.275637 27.335535
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960 -6557.4925 22.726412 22.340854 27.296074
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970 -6556.6435 22.73524 22.393663 27.257372
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980 -6558.3713 22.994522 22.455738 27.219413
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990 -6560.8396 23.32597 22.542517 27.182345
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1000 -6561.3932 23.466887 22.643975 27.146328
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1010 -6558.92 23.310436 22.733471 27.111357
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1020 -6554.7313 22.978867 22.788548 27.077224
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1030 -6551.9728 22.778202 22.811405 27.043641
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1040 -6552.7121 22.918293 22.830752 27.010464
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1050 -6555.4108 23.255183 22.874224 26.977793
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1060 -6557.2332 23.507032 22.942583 26.945836
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1070 -6557.3475 23.592787 23.019287 26.914715
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1080 -6556.597 23.589642 23.091387 26.884426
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1090 -6555.4951 23.5485 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 23.281685 23.282808 26.742424
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1140 -6549.0221 23.216408 23.297021 26.715309
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1150 -6547.9388 23.165836 23.304078 26.688486
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1160 -6547.5388 23.179809 23.308483 26.661913
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1170 -6549.0771 23.386391 23.322795 26.635614
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1180 -6552.9501 23.822462 23.368331 26.609757
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1190 -6556.3527 24.216022 23.451529 26.584629
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1200 -6556.0233 24.248397 23.546626 26.56043
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1210 -6551.6739 23.885281 23.613811 26.53707
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1220 -6546.3396 23.413344 23.631352 26.51421
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1230 -6543.8694 23.21436 23.6148 26.491499
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1240 -6545.2248 23.388954 23.60111 26.468824
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1250 -6548.9978 23.804747 23.619657 26.446347
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1260 -6552.0331 24.153533 23.675151 26.42436
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1270 -6551.2447 24.13061 23.740189 26.403048
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1280 -6546.9418 23.761463 23.77674 26.382311
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1290 -6543.2503 23.442361 23.773669 26.361846
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1300 -6544.0697 23.560895 23.762296 26.341452
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1310 -6548.1889 24.004974 23.783494 26.321251
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1320 -6550.8691 24.316798 23.840927 26.301545
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1330 -6550.16 24.296092 23.904741 26.282495
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1340 -6547.5804 24.091394 23.948994 26.264021
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1350 -6545.5875 23.937077 23.970706 26.245937
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1360 -6545.7935 23.992777 23.986104 26.228124
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1370 -6547.9636 24.244838 24.016755 26.210627
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1380 -6550.0271 24.487952 24.069589 26.193606
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1390 -6550.748 24.602182 24.133807 26.177193
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1400 -6549.5567 24.526749 24.193782 26.161407
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1410 -6545.7348 24.189057 24.226461 26.146114
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1420 -6541.8049 23.835114 24.220739 26.131029
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1430 -6539.7085 23.656301 24.190819 26.115899
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1440 -6539.9558 23.705239 24.158333 26.100628
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1450 -6542.6224 23.996104 24.146799 26.085297
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1460 -6546.255 24.38639 24.170746 26.070146
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1470 -6548.5015 24.643848 24.224187 26.055442
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1480 -6547.7415 24.610745 24.281882 26.04131
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1490 -6545.2911 24.406157 24.319952 26.027667
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1500 -6544.0033 24.311017 24.33879 26.014338
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1510 -6545.1817 24.454182 24.359724 26.001255
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1520 -6546.9716 24.656691 24.397463 25.988511
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1530 -6547.337 24.722104 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 24.28654 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 24.188562 24.461792 25.907656
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1600 -6543.5268 24.510003 24.469289 25.896308
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1610 -6546.3182 24.810248 24.508235 25.885248
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1620 -6544.9543 24.707466 24.552878 25.874633
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1630 -6539.6863 24.21364 24.560345 25.864314
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1640 -6535.4885 23.822158 24.521524 25.853923
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1650 -6535.6525 23.850914 24.471295 25.84323
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1660 -6537.9999 24.099212 24.442786 25.83231
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1670 -6540.151 24.332666 24.440284 25.821366
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1680 -6542.4466 24.5848 24.460451 25.810587
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1690 -6544.8542 24.849339 24.503996 25.800154
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1700 -6546.292 25.021301 24.564184 25.790224
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1710 -6546.4347 25.065676 24.628133 25.780869
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1720 -6545.9648 25.0447 24.685966 25.772068
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1730 -6545.5871 25.030592 24.73665 25.763758
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1740 -6544.4505 24.941939 24.77843 25.755877
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1750 -6541.6712 24.688734 24.79902 25.748305
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1760 -6539.0289 24.443447 24.7918 25.74083
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1770 -6539.3176 24.483551 24.775654 25.733299
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1780 -6542.0848 24.765192 24.779816 25.725774
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1790 -6543.1928 24.886648 24.805159 25.718447
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1800 -6540.1609 24.605258 24.818216 25.711348
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1810 -6535.7937 24.18687 24.792665 25.704246
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1820 -6534.2421 24.039417 24.741879 25.696869
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1830 -6536.6369 24.282841 24.703222 25.689179
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1840 -6539.9801 24.624828 24.700101 25.681396
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1850 -6540.2477 24.668842 24.715536 25.673753
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1860 -6538.3668 24.504142 24.720045 25.666255
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1870 -6537.6209 24.445694 24.712456 25.65879
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1880 -6538.6438 24.561108 24.709858 25.651336
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1890 -6539.466 24.660386 24.719505 25.643975
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1900 -6538.9182 24.624177 24.730114 25.636761
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1910 -6538.628 24.614153 24.735921 25.629663
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1920 -6540.1221 24.775355 24.749034 25.622688
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1930 -6542.452 25.023855 24.78218 25.615953
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1940 -6543.3433 25.134239 24.830292 25.609607
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1950 -6541.5193 24.976984 24.869936 25.603669
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1960 -6539.1628 24.760978 24.885117 25.597985
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1970 -6539.2823 24.783511 24.889791 25.592402
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1980 -6540.7963 24.942945 24.905989 25.586942
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1990 -6540.3741 24.914612 24.927471 25.581689
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2000 -6538.1889 24.712385 24.933358 25.576588
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2010 -6536.9679 24.602662 24.922546 25.571493
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2020 -6537.5036 24.661499 24.912017 25.566344
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2030 -6538.3282 24.752622 24.910662 25.561191
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2040 -6539.0384 24.830602 24.917314 25.556104
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2050 -6539.3726 24.877447 24.92958 25.551136
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2060 -6538.5177 24.805175 24.939349 25.546301
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2070 -6536.9777 24.663063 24.936466 25.541529
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2080 -6536.0953 24.583461 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 24.889551 25.526846
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2110 -6535.7906 24.576113 24.874652 25.52177
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2120 -6537.4405 24.750455 24.871846 25.516662
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2130 -6540.6254 25.071775 24.893787 25.51167
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2140 -6543.8757 25.408103 24.946696 25.507027
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2150 -6544.8455 25.519156 25.016043 25.502922
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2160 -6542.465 25.303874 25.07216 25.499358
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2170 -6538.0696 24.88173 25.089735 25.496107
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2180 -6534.4995 24.537123 25.067709 25.492839
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2190 -6533.6382 24.451522 25.028139 25.48933
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2200 -6535.3208 24.61732 24.998296 25.485564
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2210 -6537.6097 24.846565 24.99231 25.481694
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2220 -6538.0545 24.899869 25.000682 25.477883
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2230 -6536.3515 24.74022 25.00117 25.474147
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2240 -6534.7208 24.587265 24.984641 25.470368
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2250 -6535.237 24.647544 24.965847 25.466464
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2260 -6537.1641 24.843314 24.96326 25.462507
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2270 -6538.6558 24.998814 24.978116 25.45864
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2280 -6539.5707 25.09882 25.003003 25.454967
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2290 -6540.1337 25.165771 25.033386 25.451545
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2300 -6539.6374 25.128311 25.06263 25.448391
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2310 -6537.488 24.929214 25.076593 25.445435
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2320 -6535.5588 24.74455 25.069274 25.442517
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2330 -6535.6453 24.756558 25.054734 25.439519
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2340 -6537.6865 24.962281 25.053928 25.436478
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2350 -6539.5064 25.147713 25.073602 25.433547
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2360 -6538.9785 25.104766 25.097982 25.43083
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2370 -6535.9938 24.819539 25.10214 25.428252
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2380 -6533.2945 24.560338 25.077546 25.425598
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2390 -6533.587 24.593173 25.045104 25.422718
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2400 -6536.8933 24.921556 25.035318 25.419686
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2410 -6541.0746 25.338335 25.064543 25.416767
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2420 -6542.5816 25.499515 25.119582 25.414232
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2430 -6540.063 25.264981 25.162836 25.412124
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2440 -6536.9576 24.968217 25.172898 25.410228
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2450 -6536.951 24.969343 25.168211 25.408342
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2460 -6539.4419 25.214923 25.179043 25.406486
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2470 -6541.1807 25.392519 25.210842 25.404828
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2480 -6540.4123 25.32466 25.243707 25.403453
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2490 -6538.0804 25.101895 25.257566 25.402274
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2500 -6535.6554 24.86715 25.247508 25.401108
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2510 -6534.4717 24.745229 25.221069 25.399792
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2520 -6535.4275 24.836527 25.196548 25.398274
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2530 -6538.0484 25.091529 25.192681 25.396655
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2540 -6539.9593 25.283762 25.212446 25.395127
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2550 -6538.2499 25.119891 25.23125 25.393786
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2560 -6533.5145 24.658365 25.214545 25.392466
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2570 -6530.2956 24.339781 25.159637 25.390847
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2580 -6531.6565 24.468596 25.102612 25.38877
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2590 -6536.4187 24.93345 25.083292 25.386406
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2600 -6540.3305 25.323648 25.109487 25.384115
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5390 -6536.8589 25.192828 25.299421 25.302741
|
|
5400 -6536.3929 25.145908 25.306382 25.30275
|
|
5410 -6534.017 24.912722 25.29671 25.302751
|
|
5420 -6532.4608 24.759447 25.268065 25.302588
|
|
5430 -6533.6554 24.873379 25.240968 25.302189
|
|
5440 -6537.273 25.22677 25.241143 25.301685
|
|
5450 -6540.5201 25.548408 25.275716 25.301341
|
|
5460 -6540.799 25.581769 25.32313 25.301347
|
|
5470 -6538.9726 25.411274 25.35642 25.301676
|
|
5480 -6538.0259 25.322264 25.372916 25.302183
|
|
5490 -6538.1544 25.3361 25.386454 25.302798
|
|
5500 -6536.8742 25.212636 25.393996 25.303497
|
|
Loop time of 110.71 on 4 procs for 5000 steps with 3456 atoms
|
|
|
|
Pair time (%) = 47.92 (43.2843)
|
|
Neigh time (%) = 21.1005 (19.0592)
|
|
Comm time (%) = 3.81435 (3.44536)
|
|
Outpt time (%) = 0.050462 (0.0455803)
|
|
Other time (%) = 37.8247 (34.1656)
|
|
|
|
Nlocal: 864 ave 864 max 864 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 7924 ave 7924 max 7924 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 287658 ave 288864 max 286341 min
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
|
FullNghs: 575316 ave 576116 max 574315 min
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
|
|
Total # of neighbors = 2301264
|
|
Ave neighs/atom = 665.875
|
|
Neighbor list builds = 500
|
|
Dangerous builds = 0
|