forked from lijiext/lammps
220 lines
12 KiB
Groff
220 lines
12 KiB
Groff
LAMMPS (30 Oct 2019)
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# hcp cobalt in a 3d periodic box
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clear
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice hcp 2.5071
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Lattice spacing in x,y,z = 2.5071 4.34242 4.09408
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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create_atoms CPU = 0.00105 secs
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# setting mass, mag. moments, and interactions for hcp cobalt
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mass 1 58.93
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set group all spin/random 31 1.72
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500 settings made for spin/random
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#set group all spin 1.72 0.0 0.0 1.0
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velocity all create 100 4928459 rot yes dist gaussian
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#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
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pair_style hybrid/overlay eam/alloy spin/exchange 4.0
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pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
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#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
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fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
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#fix 2 all langevin/spin 0.0 0.0 21
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fix 2 all langevin/spin 0.0 0.1 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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thermo_style custom step time v_magnorm v_emag temp press etotal
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thermo 10
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 100 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 1000
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Neighbor list info ...
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update every 10 steps, delay 20 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.59954
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ghost atom cutoff = 6.59954
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binsize = 3.29977, bins = 4 7 7
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair eam/alloy, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) pair spin/exchange, 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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Per MPI rank memory allocation (min/avg/max) = 7.902 | 7.902 | 7.902 Mbytes
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Step Time v_magnorm v_emag Temp Press TotEng
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0 0 0.076558814 -5.1073764 100.00543 -552.75983 -2189.4486
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10 0.001 0.074494403 -6.2746901 100.01038 -1571.7966 -2190.0317
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20 0.002 0.072366265 -7.4280779 99.885587 -2535.9845 -2190.5874
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30 0.003 0.070127018 -8.5667999 99.611653 -3445.9872 -2191.1169
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40 0.004 0.067755946 -9.6899272 99.164813 -4302.5715 -2191.6215
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50 0.005 0.065261592 -10.79648 98.520535 -5107.2841 -2192.103
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60 0.006 0.062676613 -11.885341 97.657148 -5862.7198 -2192.5638
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70 0.007 0.060046709 -12.955115 96.558718 -6572.0571 -2193.0064
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80 0.008 0.057417313 -14.004096 95.216748 -7238.1396 -2193.4327
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90 0.009 0.054822275 -15.030416 93.630634 -7862.5226 -2193.8437
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100 0.01 0.052277835 -16.032345 91.80711 -8445.2646 -2194.2391
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110 0.011 0.049783153 -17.008652 89.759163 -8985.5937 -2194.6181
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120 0.012 0.047326373 -17.958895 87.504922 -9483.1141 -2194.98
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130 0.013 0.044893289 -18.883574 85.066818 -9938.8838 -2195.3247
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140 0.014 0.042474822 -19.784052 82.471014 -10355.911 -2195.6533
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150 0.015 0.040070404 -20.662271 79.746901 -10739.081 -2195.9677
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160 0.016 0.037686856 -21.520294 76.926428 -11094.793 -2196.2709
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170 0.017 0.035334961 -22.359822 74.043181 -11430.247 -2196.5659
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180 0.018 0.033026799 -23.181822 71.131269 -11752.268 -2196.8556
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190 0.019 0.030775544 -23.986406 68.224204 -12065.774 -2197.1412
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200 0.02 0.028597121 -24.773013 65.353995 -12372.712 -2197.4226
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210 0.021 0.026511775 -25.540835 62.55053 -12672.055 -2197.6975
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220 0.022 0.02454383 -26.289327 59.841288 -12961.112 -2197.9631
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230 0.023 0.02271918 -27.018625 57.251361 -13237.544 -2198.2165
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240 0.024 0.021061271 -27.729714 54.80373 -13501.028 -2198.4564
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250 0.025 0.019587072 -28.42449 52.519717 -13754.325 -2198.6833
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260 0.026 0.018304494 -29.105398 50.419388 -14002.718 -2198.8994
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270 0.027 0.017211977 -29.775134 48.521812 -14253.089 -2199.1079
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280 0.028 0.016300002 -30.436204 46.845075 -14512.437 -2199.3119
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290 0.029 0.015553519 -31.090499 45.405985 -14786.53 -2199.5143
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300 0.03 0.014954102 -31.739026 44.219544 -15079.165 -2199.7168
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310 0.031 0.014481189 -32.381585 43.298175 -15391.531 -2199.9198
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320 0.032 0.014112494 -33.016984 42.650874 -15722.828 -2200.1226
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330 0.033 0.013824206 -33.643289 42.282535 -16070.874 -2200.324
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340 0.034 0.013591568 -34.258323 42.19365 -16433.065 -2200.5226
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350 0.035 0.013390035 -34.860184 42.380506 -16807.186 -2200.7174
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360 0.036 0.01319679 -35.447655 42.835832 -17191.816 -2200.9077
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370 0.037 0.012992271 -36.020512 43.549656 -17586.676 -2201.0935
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380 0.038 0.012761486 -36.579332 44.510078 -17991.857 -2201.2754
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390 0.039 0.012494918 -37.125414 45.703757 -18407.738 -2201.4538
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400 0.04 0.0121888 -37.660321 47.115967 -18834.276 -2201.6292
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410 0.041 0.011844474 -38.185489 48.730291 -19270.674 -2201.8019
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420 0.042 0.011466715 -38.70192 50.528119 -19715.276 -2201.9716
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430 0.043 0.011061388 -39.21005 52.488204 -20165.66 -2202.1377
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440 0.044 0.010633241 -39.709778 54.586528 -20618.997 -2202.2998
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450 0.045 0.010184696 -40.200724 56.79654 -21072.538 -2202.4571
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460 0.046 0.0097161044 -40.682449 59.089699 -21523.873 -2202.6094
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470 0.047 0.0092271788 -41.154614 61.436133 -21970.922 -2202.7565
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480 0.048 0.0087187266 -41.617256 63.805414 -22412.32 -2202.8989
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490 0.049 0.0081937768 -42.070708 66.167399 -22847.061 -2203.037
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500 0.05 0.0076576327 -42.51563 68.493235 -23274.619 -2203.172
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510 0.051 0.0071170477 -42.952841 70.756444 -23694.559 -2203.3046
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520 0.052 0.006579078 -43.383338 72.933996 -24106.717 -2203.4358
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530 0.053 0.006050144 -43.807962 75.007131 -24510.338 -2203.5662
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540 0.054 0.0055354475 -44.227552 76.961803 -24904.495 -2203.6957
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550 0.055 0.0050386503 -44.64268 78.788647 -25287.341 -2203.8241
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560 0.056 0.0045617699 -45.053996 80.4825 -25657.11 -2203.9504
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570 0.057 0.0041054334 -45.461923 82.041527 -26011.443 -2204.0737
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580 0.058 0.003669689 -45.866895 83.466142 -26348.265 -2204.1931
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590 0.059 0.0032553824 -46.269219 84.757926 -26665.834 -2204.3077
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600 0.06 0.0028655752 -46.669125 85.918711 -26963.24 -2204.4173
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610 0.061 0.0025060765 -47.066641 86.95 -27240.331 -2204.5218
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620 0.062 0.0021839971 -47.461566 87.852838 -27497.728 -2204.6218
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630 0.063 0.0019039581 -47.853462 88.628142 -27736.503 -2204.7177
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640 0.064 0.0016633855 -48.241747 89.277364 -27957.91 -2204.81
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650 0.065 0.0014502904 -48.625803 89.803307 -28163.11 -2204.899
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660 0.066 0.0012463786 -49.005026 90.210807 -28352.881 -2204.9847
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670 0.067 0.0010345087 -49.378935 90.507107 -28527.721 -2205.0668
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680 0.068 0.00080788134 -49.747325 90.701795 -28688.395 -2205.1453
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690 0.069 0.000586442 -50.110227 90.80636 -28836.094 -2205.22
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700 0.07 0.00046855102 -50.467799 90.833539 -28972.361 -2205.2911
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710 0.071 0.00061091693 -50.82044 90.796649 -29099.44 -2205.3592
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720 0.072 0.00094960177 -51.168606 90.709122 -29219.676 -2205.4249
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730 0.073 0.0013742455 -51.512913 90.584346 -29335.643 -2205.4887
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740 0.074 0.0018397629 -51.853957 90.435783 -29449.521 -2205.5511
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750 0.075 0.0023216474 -52.192407 90.277231 -29563.316 -2205.6124
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760 0.076 0.0028000512 -52.528883 90.123061 -29678.726 -2205.6729
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770 0.077 0.0032569295 -52.863859 89.98824 -29797.079 -2205.7329
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780 0.078 0.0036765431 -53.197843 89.888047 -29919.964 -2205.7925
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790 0.079 0.0040467094 -53.530921 89.837568 -30048.271 -2205.8521
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800 0.08 0.0043597837 -53.862938 89.850978 -30182.622 -2205.9119
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810 0.081 0.0046129296 -54.193489 89.940884 -30323.293 -2205.9718
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820 0.082 0.0048076151 -54.522077 90.117797 -30470.468 -2206.0321
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830 0.083 0.004948533 -54.84813 90.389814 -30624.056 -2206.0926
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840 0.084 0.0050423324 -55.171024 90.762454 -30783.658 -2206.1532
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850 0.085 0.0050965581 -55.490357 91.238681 -30949.141 -2206.2139
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860 0.086 0.0051190641 -55.805904 91.818973 -31120.5 -2206.2745
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870 0.087 0.0051180301 -56.117429 92.501449 -31297.412 -2206.3349
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880 0.088 0.0051024116 -56.424751 93.281992 -31479.436 -2206.3949
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890 0.089 0.005082454 -56.727832 94.154367 -31666.293 -2206.4544
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900 0.09 0.0050697645 -57.026442 95.110386 -31857.043 -2206.513
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910 0.091 0.0050765431 -57.320291 96.140056 -32050.436 -2206.5703
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920 0.092 0.0051139309 -57.609075 97.231838 -32245.079 -2206.6257
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930 0.093 0.0051899535 -57.89236 98.372982 -32439.141 -2206.6788
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940 0.094 0.0053078572 -58.169742 99.54995 -32630.727 -2206.7288
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950 0.095 0.0054654923 -58.44083 100.74893 -32817.882 -2206.7752
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960 0.096 0.0056558757 -58.705483 101.95638 -32999.116 -2206.8176
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970 0.097 0.0058685513 -58.963698 103.15953 -33173.159 -2206.8557
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980 0.098 0.0060912487 -59.215624 104.34681 -33338.961 -2206.8893
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990 0.099 0.0063114886 -59.461806 105.50819 -33496.345 -2206.9188
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1000 0.1 0.0065179843 -59.702883 106.63524 -33645.259 -2206.9444
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Loop time of 5.20295 on 1 procs for 1000 steps with 500 atoms
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Performance: 1.661 ns/day, 14.453 hours/ns, 192.199 timesteps/s
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 2.6241 | 2.6241 | 2.6241 | 0.0 | 50.43
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Neigh | 0.01424 | 0.01424 | 0.01424 | 0.0 | 0.27
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Comm | 0.041207 | 0.041207 | 0.041207 | 0.0 | 0.79
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Output | 0.0090086 | 0.0090086 | 0.0090086 | 0.0 | 0.17
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Modify | 2.5084 | 2.5084 | 2.5084 | 0.0 | 48.21
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Other | | 0.006008 | | | 0.12
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2442 ave 2442 max 2442 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27581 ave 27581 max 27581 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 55162 ave 55162 max 55162 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 55162
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Ave neighs/atom = 110.324
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Neighbor list builds = 7
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:05
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