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 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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Time spent = 0.000241518 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) = 7.313 | 7.314 | 7.314 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 -187.29721 99.841045 -2375.8943
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20 0.002 1 -187.30385 99.349208 -2375.8943
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30 0.003 1 -187.31485 98.533905 -2375.8943
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40 0.004 1 -187.33011 97.401749 -2375.8943
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50 0.005 1 -187.34949 95.961938 -2375.8943
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60 0.006 1 -187.37283 94.22618 -2375.8943
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70 0.007 1 -187.39992 92.208606 -2375.8943
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80 0.008 1 -187.43051 89.92566 -2375.8943
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90 0.009 1 -187.46434 87.39597 -2375.8943
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100 0.01 1 -187.5011 84.640195 -2375.8943
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110 0.011 1 -187.54047 81.680862 -2375.8943
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120 0.012 1 -187.5821 78.542172 -2375.8943
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130 0.013 1 -187.62564 75.249797 -2375.8943
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140 0.014 1 -187.67069 71.830656 -2375.8943
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150 0.015 1 -187.71686 68.312673 -2375.8943
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160 0.016 1 -187.76377 64.724523 -2375.8943
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170 0.017 1 -187.81099 61.095365 -2375.8943
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180 0.018 1 -187.85814 57.454566 -2375.8943
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190 0.019 1 -187.90481 53.831412 -2375.8943
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200 0.02 1 -187.95061 50.254822 -2375.8943
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210 0.021 1 -187.99517 46.753056 -2375.8943
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220 0.022 1 -188.03812 43.353428 -2375.8943
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230 0.023 1 -188.07913 40.082023 -2375.8943
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240 0.024 1 -188.11787 36.963429 -2375.8943
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250 0.025 1 -188.15409 34.020481 -2375.8943
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260 0.026 1 -188.1875 31.27403 -2375.8943
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270 0.027 1 -188.21782 28.74271 -2375.8943
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280 0.028 1 -188.2449 26.44276 -2375.8943
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290 0.029 1 -188.26857 24.387875 -2375.8943
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300 0.03 1 -188.28877 22.589076 -2375.8944
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310 0.031 1 -188.30529 21.054615 -2375.8944
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320 0.032 1 -188.31814 19.789913 -2375.8944
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330 0.033 1 -188.3273 18.797563 -2375.8944
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340 0.034 1 -188.33284 18.077336 -2375.8944
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350 0.035 1 -188.33478 17.626237 -2375.8945
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360 0.036 1 -188.33319 17.438611 -2375.8945
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370 0.037 1 -188.32824 17.506247 -2375.8945
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380 0.038 1 -188.32007 17.818564 -2375.8945
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390 0.039 1 -188.30888 18.362769 -2375.8945
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400 0.04 1 -188.2949 19.124086 -2375.8945
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410 0.041 1 -188.27837 20.085983 -2375.8945
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420 0.042 1 -188.25957 21.230423 -2375.8945
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430 0.043 1 -188.23868 22.538112 -2375.8945
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440 0.044 1 -188.21604 23.988778 -2375.8945
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450 0.045 1 -188.19195 25.561447 -2375.8945
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460 0.046 1 -188.16672 27.234703 -2375.8945
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470 0.047 1 -188.14064 28.986964 -2375.8946
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480 0.048 1 -188.11402 30.796738 -2375.8946
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490 0.049 1 -188.08713 32.642869 -2375.8945
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500 0.05 1 -188.06032 34.504776 -2375.8945
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510 0.051 1 -188.03383 36.362662 -2375.8945
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520 0.052 1 -188.00793 38.197721 -2375.8945
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530 0.053 1 -187.98284 39.992314 -2375.8945
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540 0.054 1 -187.95884 41.730127 -2375.8945
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550 0.055 1 -187.93612 43.396298 -2375.8945
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560 0.056 1 -187.91489 44.97754 -2375.8945
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570 0.057 1 -187.89524 46.462224 -2375.8945
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580 0.058 1 -187.87735 47.840443 -2375.8945
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590 0.059 1 -187.8613 49.104064 -2375.8945
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600 0.06 1 -187.84719 50.246744 -2375.8945
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610 0.061 1 -187.83509 51.26393 -2375.8944
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620 0.062 1 -187.82506 52.152839 -2375.8944
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630 0.063 1 -187.81706 52.912413 -2375.8944
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640 0.064 1 -187.81109 53.543272 -2375.8944
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650 0.065 1 -187.80708 54.047636 -2375.8944
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660 0.066 1 -187.80499 54.429234 -2375.8944
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670 0.067 1 -187.8047 54.693202 -2375.8944
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680 0.068 1 -187.80613 54.845965 -2375.8944
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690 0.069 1 -187.80914 54.895106 -2375.8944
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700 0.07 1 -187.81356 54.849238 -2375.8944
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710 0.071 1 -187.81923 54.71786 -2375.8943
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720 0.072 1 -187.82608 54.511181 -2375.8943
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730 0.073 1 -187.83388 54.239987 -2375.8943
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740 0.074 1 -187.84244 53.91548 -2375.8943
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750 0.075 1 -187.85158 53.549112 -2375.8943
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760 0.076 1 -187.86112 53.152433 -2375.8943
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770 0.077 1 -187.87086 52.736925 -2375.8943
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780 0.078 1 -187.88063 52.313858 -2375.8943
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790 0.079 1 -187.89026 51.894138 -2375.8943
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800 0.08 1 -187.89958 51.488169 -2375.8943
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810 0.081 1 -187.90842 51.105725 -2375.8943
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820 0.082 1 -187.91663 50.755829 -2375.8943
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830 0.083 1 -187.92411 50.446651 -2375.8943
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840 0.084 1 -187.93071 50.185404 -2375.8943
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850 0.085 1 -187.93637 49.978262 -2375.8943
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860 0.086 1 -187.94099 49.830307 -2375.8943
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870 0.087 1 -187.9445 49.745473 -2375.8943
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880 0.088 1 -187.94685 49.726517 -2375.8943
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890 0.089 1 -187.94802 49.774999 -2375.8943
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900 0.09 1 -187.94799 49.891282 -2375.8943
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910 0.091 1 -187.94678 50.074549 -2375.8943
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920 0.092 1 -187.94441 50.322833 -2375.8943
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930 0.093 1 -187.94093 50.633063 -2375.8943
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940 0.094 1 -187.93639 51.001126 -2375.8943
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950 0.095 1 -187.93089 51.421938 -2375.8943
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960 0.096 1 -187.9245 51.889531 -2375.8943
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970 0.097 1 -187.91733 52.397148 -2375.8943
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980 0.098 1 -187.9095 52.937345 -2375.8943
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990 0.099 1 -187.90113 53.502108 -2375.8943
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1000 0.1 1 -187.89236 54.082966 -2375.8943
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1010 0.101 1 -187.88332 54.671115 -2375.8943
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1020 0.102 1 -187.87415 55.257545 -2375.8943
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1030 0.103 1 -187.86501 55.833162 -2375.8943
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1040 0.104 1 -187.85602 56.388915 -2375.8943
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1050 0.105 1 -187.84734 56.915918 -2375.8943
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1060 0.106 1 -187.83909 57.405575 -2375.8943
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1070 0.107 1 -187.83143 57.849686 -2375.8943
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1080 0.108 1 -187.82446 58.240564 -2375.8943
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1090 0.109 1 -187.8183 58.571132 -2375.8943
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1100 0.11 1 -187.81306 58.835016 -2375.8943
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1110 0.111 1 -187.80883 59.026633 -2375.8943
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1120 0.112 1 -187.8057 59.141258 -2375.8943
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1130 0.113 1 -187.80372 59.17509 -2375.8943
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1140 0.114 1 -187.80295 59.125305 -2375.8943
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1150 0.115 1 -187.80341 58.990092 -2375.8943
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1160 0.116 1 -187.80515 58.76868 -2375.8943
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1170 0.117 1 -187.80814 58.461352 -2375.8943
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1180 0.118 1 -187.81244 58.069457 -2375.8943
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1190 0.119 1 -187.81794 57.595377 -2375.8944
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1200 0.12 1 -187.82458 57.042514 -2375.8944
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1210 0.121 1 -187.83233 56.415256 -2375.8944
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1220 0.122 1 -187.84112 55.718931 -2375.8944
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1230 0.123 1 -187.85086 54.959744 -2375.8944
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1240 0.124 1 -187.86145 54.144707 -2375.8944
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1250 0.125 1 -187.87277 53.281562 -2375.8944
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1260 0.126 1 -187.88471 52.378686 -2375.8944
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1270 0.127 1 -187.89713 51.445 -2375.8944
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1280 0.128 1 -187.9099 50.489858 -2375.8944
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1290 0.129 1 -187.92288 49.522943 -2375.8944
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1300 0.13 1 -187.93591 48.554147 -2375.8944
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1310 0.131 1 -187.94886 47.593456 -2375.8944
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1320 0.132 1 -187.96157 46.650829 -2375.8944
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1330 0.133 1 -187.97391 45.736073 -2375.8944
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1340 0.134 1 -187.98573 44.858733 -2375.8944
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1350 0.135 1 -187.99691 44.027964 -2375.8944
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1360 0.136 1 -188.00731 43.252426 -2375.8944
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1370 0.137 1 -188.01678 42.540178 -2375.8943
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1380 0.138 1 -188.02529 41.898568 -2375.8943
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1390 0.139 1 -188.0327 41.334152 -2375.8943
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1400 0.14 1 -188.03894 40.852606 -2375.8943
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1410 0.141 1 -188.04396 40.45866 -2375.8944
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1420 0.142 1 -188.04768 40.156041 -2375.8944
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1430 0.143 1 -188.05007 39.947416 -2375.8944
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1440 0.144 1 -188.05107 39.834367 -2375.8944
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1450 0.145 1 -188.0507 39.817378 -2375.8944
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1460 0.146 1 -188.04898 39.895828 -2375.8944
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1470 0.147 1 -188.04595 40.068005 -2375.8945
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1480 0.148 1 -188.04164 40.331129 -2375.8945
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1490 0.149 1 -188.03603 40.681394 -2375.8945
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1500 0.15 1 -188.02929 41.114003 -2375.8945
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1510 0.151 1 -188.02148 41.623259 -2375.8945
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1520 0.152 1 -188.0127 42.20263 -2375.8945
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1530 0.153 1 -188.00302 42.844846 -2375.8945
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1540 0.154 1 -187.99255 43.541977 -2375.8945
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1550 0.155 1 -187.98148 44.285554 -2375.8945
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1560 0.156 1 -187.96989 45.066666 -2375.8945
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1570 0.157 1 -187.95793 45.876084 -2375.8945
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1580 0.158 1 -187.94574 46.704378 -2375.8945
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1590 0.159 1 -187.93346 47.542032 -2375.8945
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1600 0.16 1 -187.92122 48.379564 -2375.8945
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1610 0.161 1 -187.90916 49.207642 -2375.8945
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1620 0.162 1 -187.89742 50.0172 -2375.8945
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1630 0.163 1 -187.88613 50.799541 -2375.8945
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1640 0.164 1 -187.87536 51.546446 -2375.8944
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1650 0.165 1 -187.86531 52.250265 -2375.8944
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1660 0.166 1 -187.85604 52.904001 -2375.8944
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1670 0.167 1 -187.84765 53.501394 -2375.8944
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1680 0.168 1 -187.84021 54.036987 -2375.8944
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1690 0.169 1 -187.83379 54.506178 -2375.8944
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1700 0.17 1 -187.82846 54.905273 -2375.8944
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1710 0.171 1 -187.82424 55.231514 -2375.8944
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1720 0.172 1 -187.82117 55.483104 -2375.8944
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1730 0.173 1 -187.81922 55.659221 -2375.8944
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1740 0.174 1 -187.81843 55.760007 -2375.8944
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1750 0.175 1 -187.81881 55.786556 -2375.8944
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1760 0.176 1 -187.82029 55.740888 -2375.8944
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1770 0.177 1 -187.82284 55.625916 -2375.8944
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1780 0.178 1 -187.82639 55.445397 -2375.8944
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1790 0.179 1 -187.83088 55.203871 -2375.8944
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1800 0.18 1 -187.83623 54.906597 -2375.8944
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1810 0.181 1 -187.84235 54.559471 -2375.8944
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1820 0.182 1 -187.84913 54.168949 -2375.8944
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1830 0.183 1 -187.85646 53.741952 -2375.8943
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1840 0.184 1 -187.86424 53.28578 -2375.8943
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1850 0.185 1 -187.87239 52.807988 -2375.8943
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1860 0.186 1 -187.88077 52.3163 -2375.8943
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1870 0.187 1 -187.88925 51.81851 -2375.8943
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1880 0.188 1 -187.89772 51.322368 -2375.8943
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1890 0.189 1 -187.90605 50.835483 -2375.8943
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1900 0.19 1 -187.91415 50.365218 -2375.8943
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1910 0.191 1 -187.92189 49.9186 -2375.8943
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1920 0.192 1 -187.92917 49.502222 -2375.8943
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1930 0.193 1 -187.93591 49.122167 -2375.8943
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1940 0.194 1 -187.94198 48.783928 -2375.8943
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1950 0.195 1 -187.94737 48.492348 -2375.8943
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1960 0.196 1 -187.95199 48.25154 -2375.8943
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1970 0.197 1 -187.95576 48.064862 -2375.8943
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1980 0.198 1 -187.95866 47.934875 -2375.8943
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1990 0.199 1 -187.96065 47.863314 -2375.8943
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2000 0.2 1 -187.96171 47.851079 -2375.8943
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Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms
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Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s
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96.2% CPU use with 4 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 | 1.2934 | 1.3683 | 1.432 | 4.2 | 31.09
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Neigh | 0.005039 | 0.0053418 | 0.0054908 | 0.2 | 0.12
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Comm | 0.12642 | 0.1922 | 0.26891 | 11.6 | 4.37
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Output | 0.39256 | 0.40875 | 0.43431 | 2.5 | 9.29
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Modify | 2.395 | 2.4202 | 2.4352 | 1.0 | 54.99
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Other | | 0.006007 | | | 0.14
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Nlocal: 125 ave 130 max 122 min
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Histogram: 1 1 0 1 0 0 0 0 0 1
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Nghost: 1324 ave 1330 max 1316 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Neighs: 6747 ave 6959 max 6652 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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FullNghs: 13494 ave 14060 max 13186 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 53976
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Ave neighs/atom = 107.952
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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: 0:00:04
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