forked from lijiext/lammps
319 lines
18 KiB
Groff
319 lines
18 KiB
Groff
LAMMPS (11 May 2018)
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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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Time spent = 0.000801802 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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set group all spin 1.72 0.0 0.0 1.0
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500 settings made for spin
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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 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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timestep 0.0001
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compute out_mag all compute/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 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 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 2000
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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) = 7.401 | 7.401 | 7.401 Mbytes
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Step Time v_magnorm v_emag Temp TotEng
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0 0 1 -187.29499 100.00543 -2375.8943
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10 0.001 1 -187.29714 99.845593 -2375.8943
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20 0.002 1 -187.30356 99.367234 -2375.8943
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30 0.003 1 -187.31419 98.573996 -2375.8943
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40 0.004 1 -187.32896 97.472027 -2375.8943
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50 0.005 1 -187.34772 96.069944 -2375.8943
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60 0.006 1 -187.37032 94.378764 -2375.8943
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70 0.007 1 -187.39656 92.411827 -2375.8943
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80 0.008 1 -187.4262 90.184697 -2375.8943
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90 0.009 1 -187.459 87.715037 -2375.8943
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100 0.01 1 -187.49466 85.022479 -2375.8943
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110 0.011 1 -187.53289 82.128462 -2375.8943
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120 0.012 1 -187.57334 79.05606 -2375.8943
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130 0.013 1 -187.61568 75.82979 -2375.8943
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140 0.014 1 -187.65953 72.475403 -2375.8943
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150 0.015 1 -187.70453 69.019658 -2375.8943
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160 0.016 1 -187.75028 65.490086 -2375.8943
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170 0.017 1 -187.79642 61.914735 -2375.8943
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180 0.018 1 -187.84254 58.321911 -2375.8943
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190 0.019 1 -187.88828 54.739907 -2375.8943
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200 0.02 1 -187.93324 51.196728 -2375.8943
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210 0.021 1 -187.97708 47.719812 -2375.8943
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220 0.022 1 -188.01947 44.335762 -2375.8943
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230 0.023 1 -188.06003 41.07007 -2375.8943
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240 0.024 1 -188.09853 37.946852 -2375.8944
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250 0.025 1 -188.13457 34.988599 -2375.8944
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260 0.026 1 -188.16795 32.215943 -2375.8944
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270 0.027 1 -188.19851 29.647465 -2375.8944
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280 0.028 1 -188.22593 27.299481 -2375.8944
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290 0.029 1 -188.25011 25.185896 -2375.8944
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300 0.03 1 -188.27095 23.318075 -2375.8945
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310 0.031 1 -188.2883 21.70475 -2375.8945
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320 0.032 1 -188.30213 20.35194 -2375.8945
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330 0.033 1 -188.31251 19.262946 -2375.8945
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340 0.034 1 -188.31928 18.438347 -2375.8945
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350 0.035 1 -188.32258 17.876036 -2375.8945
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360 0.036 1 -188.32249 17.571322 -2375.8945
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370 0.037 1 -188.31913 17.517032 -2375.8945
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380 0.038 1 -188.31264 17.703653 -2375.8945
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390 0.039 1 -188.30321 18.119513 -2375.8945
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400 0.04 1 -188.29102 18.750969 -2375.8945
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410 0.041 1 -188.2763 19.582631 -2375.8945
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420 0.042 1 -188.25929 20.597597 -2375.8945
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430 0.043 1 -188.24025 21.777699 -2375.8945
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440 0.044 1 -188.21945 23.103765 -2375.8945
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450 0.045 1 -188.19719 24.555878 -2375.8946
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460 0.046 1 -188.17368 26.113643 -2375.8946
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470 0.047 1 -188.1493 27.756439 -2375.8946
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480 0.048 1 -188.12429 29.463677 -2375.8946
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490 0.049 1 -188.09895 31.21504 -2375.8946
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500 0.05 1 -188.07354 32.990713 -2375.8946
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510 0.051 1 -188.04832 34.771601 -2375.8945
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520 0.052 1 -188.02358 36.539517 -2375.8945
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530 0.053 1 -187.99951 38.27736 -2375.8945
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540 0.054 1 -187.97636 39.969275 -2375.8945
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550 0.055 1 -187.95437 41.600775 -2375.8945
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560 0.056 1 -187.93364 43.158863 -2375.8944
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570 0.057 1 -187.9144 44.632119 -2375.8944
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580 0.058 1 -187.89669 46.010765 -2375.8944
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590 0.059 1 -187.88074 47.286714 -2375.8944
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600 0.06 1 -187.86658 48.453573 -2375.8944
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610 0.061 1 -187.85422 49.506668 -2375.8943
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620 0.062 1 -187.84377 50.443021 -2375.8943
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630 0.063 1 -187.8352 51.261297 -2375.8943
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640 0.064 1 -187.8285 51.961764 -2375.8943
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650 0.065 1 -187.8236 52.54622 -2375.8943
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660 0.066 1 -187.8205 53.017899 -2375.8943
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670 0.067 1 -187.81909 53.381374 -2375.8943
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680 0.068 1 -187.81926 53.64244 -2375.8943
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690 0.069 1 -187.82092 53.807997 -2375.8943
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700 0.07 1 -187.82391 53.885909 -2375.8943
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710 0.071 1 -187.82814 53.884865 -2375.8943
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720 0.072 1 -187.83339 53.814238 -2375.8943
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730 0.073 1 -187.83952 53.68392 -2375.8943
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740 0.074 1 -187.84635 53.504185 -2375.8943
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750 0.075 1 -187.85375 53.285525 -2375.8943
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760 0.076 1 -187.86153 53.038494 -2375.8943
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770 0.077 1 -187.86952 52.773567 -2375.8943
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780 0.078 1 -187.87758 52.500994 -2375.8943
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790 0.079 1 -187.88549 52.230655 -2375.8943
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800 0.08 1 -187.89313 51.971933 -2375.8943
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810 0.081 1 -187.90035 51.733593 -2375.8943
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820 0.082 1 -187.90702 51.523671 -2375.8943
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830 0.083 1 -187.91302 51.349376 -2375.8943
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840 0.084 1 -187.91824 51.217006 -2375.8943
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850 0.085 1 -187.9226 51.131875 -2375.8943
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860 0.086 1 -187.92602 51.098259 -2375.8943
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870 0.087 1 -187.92844 51.119356 -2375.8943
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880 0.088 1 -187.92979 51.197261 -2375.8943
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890 0.089 1 -187.93011 51.332955 -2375.8943
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900 0.09 1 -187.92937 51.526314 -2375.8943
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910 0.091 1 -187.92757 51.77613 -2375.8943
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920 0.092 1 -187.92475 52.080145 -2375.8943
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930 0.093 1 -187.92096 52.435106 -2375.8943
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940 0.094 1 -187.91624 52.836825 -2375.8943
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950 0.095 1 -187.91068 53.280251 -2375.8943
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960 0.096 1 -187.90435 53.759559 -2375.8943
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970 0.097 1 -187.89734 54.268246 -2375.8943
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980 0.098 1 -187.88981 54.799223 -2375.8943
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990 0.099 1 -187.88185 55.344928 -2375.8943
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1000 0.1 1 -187.87357 55.897438 -2375.8943
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1010 0.101 1 -187.86511 56.448585 -2375.8943
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1020 0.102 1 -187.8566 56.990069 -2375.8943
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1030 0.103 1 -187.84817 57.513575 -2375.8943
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1040 0.104 1 -187.83995 58.010887 -2375.8943
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1050 0.105 1 -187.83208 58.474004 -2375.8943
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1060 0.106 1 -187.8247 58.89524 -2375.8943
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1070 0.107 1 -187.81789 59.267328 -2375.8943
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1080 0.108 1 -187.81177 59.583518 -2375.8943
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1090 0.109 1 -187.80646 59.837665 -2375.8943
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1100 0.11 1 -187.80204 60.024306 -2375.8943
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1110 0.111 1 -187.79861 60.138734 -2375.8943
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1120 0.112 1 -187.79625 60.177056 -2375.8943
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1130 0.113 1 -187.79497 60.136244 -2375.8943
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1140 0.114 1 -187.79485 60.014176 -2375.8943
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1150 0.115 1 -187.7959 59.809665 -2375.8943
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1160 0.116 1 -187.79811 59.52248 -2375.8943
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1170 0.117 1 -187.80157 59.153353 -2375.8943
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1180 0.118 1 -187.80618 58.703971 -2375.8943
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1190 0.119 1 -187.81193 58.176956 -2375.8943
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1200 0.12 1 -187.81879 57.575849 -2375.8943
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1210 0.121 1 -187.82668 56.905072 -2375.8943
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1220 0.122 1 -187.83554 56.169878 -2375.8943
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1230 0.123 1 -187.84528 55.376297 -2375.8943
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1240 0.124 1 -187.85581 54.53107 -2375.8943
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1250 0.125 1 -187.86702 53.641573 -2375.8943
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1260 0.126 1 -187.8788 52.715739 -2375.8943
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1270 0.127 1 -187.89103 51.761969 -2375.8943
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1280 0.128 1 -187.90358 50.789036 -2375.8943
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1290 0.129 1 -187.91632 49.805988 -2375.8943
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1300 0.13 1 -187.92911 48.822045 -2375.8943
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1310 0.131 1 -187.94182 47.846491 -2375.8943
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1320 0.132 1 -187.95428 46.888574 -2375.8943
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1330 0.133 1 -187.96643 45.957394 -2375.8943
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1340 0.134 1 -187.9781 45.061794 -2375.8943
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1350 0.135 1 -187.9892 44.210263 -2375.8943
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1360 0.136 1 -187.99955 43.410832 -2375.8943
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1370 0.137 1 -188.00907 42.670979 -2375.8943
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1380 0.138 1 -188.01767 41.997547 -2375.8943
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1390 0.139 1 -188.02525 41.396655 -2375.8943
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1400 0.14 1 -188.03177 40.873631 -2375.8944
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1410 0.141 1 -188.03711 40.432952 -2375.8944
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1420 0.142 1 -188.04124 40.078172 -2375.8944
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1430 0.143 1 -188.04413 39.811902 -2375.8944
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1440 0.144 1 -188.04575 39.635775 -2375.8944
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1450 0.145 1 -188.04607 39.550435 -2375.8943
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1460 0.146 1 -188.04515 39.555512 -2375.8943
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1470 0.147 1 -188.04298 39.649651 -2375.8943
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1480 0.148 1 -188.03961 39.830523 -2375.8943
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1490 0.149 1 -188.03508 40.094865 -2375.8943
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1500 0.15 1 -188.02944 40.438519 -2375.8943
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1510 0.151 1 -188.02275 40.856491 -2375.8943
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1520 0.152 1 -188.01515 41.343019 -2375.8943
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1530 0.153 1 -188.00671 41.891643 -2375.8943
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1540 0.154 1 -187.99753 42.495295 -2375.8943
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1550 0.155 1 -187.98772 43.14639 -2375.8943
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1560 0.156 1 -187.9774 43.836918 -2375.8943
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1570 0.157 1 -187.9667 44.558553 -2375.8943
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1580 0.158 1 -187.95576 45.302751 -2375.8943
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1590 0.159 1 -187.94466 46.060862 -2375.8943
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1600 0.16 1 -187.93356 46.824226 -2375.8943
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1610 0.161 1 -187.92257 47.584289 -2375.8943
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1620 0.162 1 -187.91183 48.332703 -2375.8943
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1630 0.163 1 -187.90145 49.061422 -2375.8943
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1640 0.164 1 -187.89155 49.762798 -2375.8943
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1650 0.165 1 -187.88222 50.429671 -2375.8943
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1660 0.166 1 -187.87357 51.055445 -2375.8943
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1670 0.167 1 -187.86569 51.634167 -2375.8943
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1680 0.168 1 -187.85864 52.160588 -2375.8943
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1690 0.169 1 -187.85249 52.630219 -2375.8943
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1700 0.17 1 -187.8473 53.039377 -2375.8943
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1710 0.171 1 -187.84311 53.385221 -2375.8943
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1720 0.172 1 -187.83994 53.665778 -2375.8943
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1730 0.173 1 -187.83781 53.879954 -2375.8943
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1740 0.174 1 -187.83671 54.027539 -2375.8943
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1750 0.175 1 -187.83663 54.109201 -2375.8943
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1760 0.176 1 -187.83753 54.126472 -2375.8943
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1770 0.177 1 -187.83941 54.081708 -2375.8943
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1780 0.178 1 -187.8422 53.97806 -2375.8943
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1790 0.179 1 -187.84584 53.819424 -2375.8943
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1800 0.18 1 -187.85025 53.610389 -2375.8943
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1810 0.181 1 -187.85535 53.356163 -2375.8943
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1820 0.182 1 -187.86105 53.06251 -2375.8943
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1830 0.183 1 -187.86723 52.735671 -2375.8943
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1840 0.184 1 -187.87384 52.382262 -2375.8943
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1850 0.185 1 -187.88075 52.009201 -2375.8943
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1860 0.186 1 -187.88784 51.623613 -2375.8943
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1870 0.187 1 -187.89501 51.232726 -2375.8943
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1880 0.188 1 -187.90214 50.843782 -2375.8943
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1890 0.189 1 -187.90912 50.463929 -2375.8943
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1900 0.19 1 -187.91585 50.100133 -2375.8943
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1910 0.191 1 -187.92222 49.759075 -2375.8943
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1920 0.192 1 -187.92814 49.447064 -2375.8943
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1930 0.193 1 -187.93351 49.169949 -2375.8943
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1940 0.194 1 -187.93826 48.933036 -2375.8943
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1950 0.195 1 -187.94232 48.741013 -2375.8943
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1960 0.196 1 -187.94561 48.597888 -2375.8943
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1970 0.197 1 -187.94809 48.506926 -2375.8943
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1980 0.198 1 -187.94972 48.470605 -2375.8943
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1990 0.199 1 -187.95047 48.490576 -2375.8943
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2000 0.2 1 -187.95033 48.567643 -2375.8943
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Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms
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Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s
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99.6% 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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---------------------------------------------------------------
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Pair | 4.9958 | 4.9958 | 4.9958 | 0.0 | 47.40
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Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.20
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Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.56
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Output | 1.1598 | 1.1598 | 1.1598 | 0.0 | 11.00
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Modify | 4.2885 | 4.2885 | 4.2885 | 0.0 | 40.69
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Other | | 0.01522 | | | 0.14
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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: 2444 ave 2444 max 2444 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 27041 ave 27041 max 27041 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 54082 ave 54082 max 54082 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 54082
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Ave neighs/atom = 108.164
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Neighbor list builds = 12
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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: 0:00:10
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