8bca0b13f1
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit
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 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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create_atoms CPU = 0.00101995 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) = 7.814 | 7.814 | 7.815 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 -2190.3478
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10 0.001 0.074494512 -6.2728301 99.980769 -1570.0726 -2191.5261
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20 0.002 0.072367013 -7.4259977 99.847801 -2531.5119 -2192.6655
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30 0.003 0.070129365 -8.566306 99.586282 -3438.1309 -2193.7672
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40 0.004 0.067761178 -9.6929189 99.171132 -4291.017 -2194.8323
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50 0.005 0.065270916 -10.8048 98.575397 -5091.9111 -2195.8628
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60 0.006 0.062690557 -11.900573 97.773618 -5843.4528 -2196.8612
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70 0.007 0.060064592 -12.978381 96.745047 -6548.726 -2197.8306
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80 0.008 0.05743694 -14.035923 95.476292 -7210.2954 -2198.773
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90 0.009 0.054839883 -15.07074 93.963026 -7829.4252 -2199.689
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100 0.01 0.052288504 -16.08066 92.210482 -8405.9983 -2200.5773
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110 0.011 0.049782155 -17.064251 90.232741 -8939.3051 -2201.4357
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120 0.012 0.047311759 -18.021135 88.051042 -9429.1353 -2202.2626
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130 0.013 0.044869196 -18.952065 85.691573 -9876.5628 -2203.0575
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140 0.014 0.042453961 -19.858739 83.18315 -10284.249 -2203.8215
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150 0.015 0.040074171 -20.743348 80.555177 -10656.417 -2204.5569
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160 0.016 0.037742459 -21.608 77.836156 -10998.818 -2205.2677
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170 0.017 0.035470168 -22.454209 75.052994 -11318.525 -2205.9587
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180 0.018 0.033263447 -23.282658 72.231211 -11623.118 -2206.6354
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190 0.019 0.031122821 -24.093311 69.395936 -11919.248 -2207.3023
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200 0.02 0.029045634 -24.88579 66.573223 -12211.306 -2207.9613
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210 0.021 0.027029857 -25.659817 63.791041 -12500.812 -2208.6115
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220 0.022 0.025077742 -26.415541 61.079413 -12787.018 -2209.2498
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230 0.023 0.023198048 -27.153652 58.469604 -13068.277 -2209.8722
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240 0.024 0.02140599 -27.875313 55.992687 -13343.621 -2210.4756
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250 0.025 0.019720922 -28.581973 53.678031 -13613.86 -2211.0588
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260 0.026 0.018162738 -29.275283 51.552191 -13882.15 -2211.6232
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270 0.027 0.016748514 -29.956802 49.638467 -14153.137 -2212.1718
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280 0.028 0.01549075 -30.628043 47.957071 -14432.246 -2212.7087
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290 0.029 0.014397611 -31.290177 46.525552 -14724.005 -2213.2371
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300 0.03 0.013474315 -31.943984 45.359085 -15031.315 -2213.759
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310 0.031 0.012723957 -32.589853 44.47023 -15355.595 -2214.275
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320 0.032 0.012146358 -33.227585 43.868153 -15696.845 -2214.7851
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330 0.033 0.011734827 -33.856656 43.557623 -16054.887 -2215.289
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340 0.034 0.011472508 -34.476313 43.538346 -16429.77 -2215.7871
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350 0.035 0.011330772 -35.085716 43.805034 -16821.627 -2216.2802
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360 0.036 0.011271169 -35.684147 44.348312 -17230.21 -2216.7687
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370 0.037 0.01125027 -36.271215 45.156046 -17654.485 -2217.2524
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380 0.038 0.011225354 -36.847053 46.214576 -18092.623 -2217.7301
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390 0.039 0.011159026 -37.412284 47.509345 -18542.156 -2218.2003
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400 0.04 0.011022073 -37.967916 49.024843 -19000.554 -2218.6614
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410 0.041 0.01079477 -38.515123 50.744046 -19465.713 -2219.1128
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420 0.042 0.010467095 -39.054921 52.647653 -19935.873 -2219.5544
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430 0.043 0.010038219 -39.588034 54.713405 -20409.666 -2219.9869
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440 0.044 0.0095155267 -40.114703 56.915658 -20885.556 -2220.4109
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450 0.045 0.0089134996 -40.634722 59.225397 -21361.621 -2220.8268
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460 0.046 0.0082528918 -41.147681 61.610799 -21835.762 -2221.2347
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470 0.047 0.0075606723 -41.653088 64.038349 -22305.687 -2221.6343
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480 0.048 0.0068707613 -42.150486 66.474377 -22768.948 -2222.0253
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490 0.049 0.0062249854 -42.639704 68.886721 -23223.418 -2222.4076
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500 0.05 0.0056723593 -43.120772 71.24617 -23667.077 -2222.7814
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510 0.051 0.00526312 -43.59404 73.527392 -24098.459 -2223.147
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520 0.052 0.0050342241 -44.059917 75.709206 -24516.163 -2223.5051
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530 0.053 0.0049906301 -44.518898 77.774314 -24919.192 -2223.8564
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540 0.054 0.0050976586 -44.971364 79.708763 -25306.611 -2224.2014
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550 0.055 0.0052941974 -45.417577 81.501347 -25677.67 -2224.5405
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560 0.056 0.0055157717 -45.857628 83.143173 -26031.673 -2224.8736
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570 0.057 0.0057113414 -46.291426 84.627457 -26367.904 -2225.2003
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580 0.058 0.0058493207 -46.718709 85.949497 -26685.6 -2225.52
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590 0.059 0.0059162201 -47.139052 87.10679 -26984.124 -2225.8316
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600 0.06 0.0059118584 -47.551892 88.099176 -27263.145 -2226.1347
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610 0.061 0.005843747 -47.956571 88.928929 -27522.773 -2226.4287
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620 0.062 0.0057222223 -48.352422 89.600763 -27763.549 -2226.7139
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630 0.063 0.0055570967 -48.738876 90.12173 -27986.321 -2226.9905
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640 0.064 0.0053558993 -49.115723 90.501081 -28192.238 -2227.2593
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650 0.065 0.0051233209 -49.483122 90.750056 -28382.3 -2227.5205
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660 0.066 0.0048614512 -49.841791 90.881635 -28557.623 -2227.7746
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670 0.067 0.0045706003 -50.192974 90.910245 -28719.422 -2228.0219
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680 0.068 0.0042506564 -50.538196 90.851397 -28868.809 -2228.2627
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690 0.069 0.0039028575 -50.879364 90.721317 -29007.619 -2228.4973
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700 0.07 0.0035319814 -51.218193 90.536521 -29137.623 -2228.7265
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710 0.071 0.0031491486 -51.556251 90.313501 -29261.193 -2228.9511
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720 0.072 0.0027758205 -51.894643 90.068503 -29380.924 -2229.1724
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730 0.073 0.002449449 -52.233987 89.817462 -29499.606 -2229.3917
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740 0.074 0.0022276613 -52.574465 89.57612 -29620.196 -2229.6103
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750 0.075 0.0021767124 -52.915641 89.360246 -29744.882 -2229.829
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760 0.076 0.0023310362 -53.256843 89.185838 -29875.573 -2230.0485
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770 0.077 0.0026637349 -53.597197 89.069228 -30013.477 -2230.2685
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780 0.078 0.0031129938 -53.93565 89.026943 -30158.812 -2230.4882
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790 0.079 0.0036204667 -54.271339 89.075322 -30311.602 -2230.7066
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800 0.08 0.0041448552 -54.603455 89.229912 -30471.244 -2230.9226
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810 0.081 0.0046613106 -54.931421 89.504766 -30636.938 -2231.1352
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820 0.082 0.0051580947 -55.255056 89.911726 -30808.087 -2231.3434
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830 0.083 0.0056329652 -55.574491 90.459766 -30984.153 -2231.5469
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840 0.084 0.0060893356 -55.890024 91.154456 -31164.372 -2231.7452
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850 0.085 0.0065324419 -56.202052 91.997528 -31347.792 -2231.9379
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860 0.086 0.0069661977 -56.511206 92.986622 -31533.977 -2232.1249
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870 0.087 0.0073913051 -56.817814 94.115192 -31721.92 -2232.306
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880 0.088 0.0078048547 -57.122061 95.372548 -31910.795 -2232.4809
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890 0.089 0.008201165 -57.423984 96.744135 -32100.108 -2232.65
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900 0.09 0.0085732702 -57.723377 98.212046 -32289.532 -2232.8136
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910 0.091 0.0089144724 -58.019938 99.755667 -32479.154 -2232.9728
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920 0.092 0.0092194916 -58.313266 101.35254 -32669.227 -2233.1285
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930 0.093 0.0094849872 -58.602956 102.97932 -32860.091 -2233.2822
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940 0.094 0.0097093572 -58.888668 104.61271 -33051.981 -2233.4348
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950 0.095 0.0098920175 -59.169925 106.23045 -33244.279 -2233.5871
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960 0.096 0.01003244 -59.44662 107.81212 -33436.562 -2233.7396
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970 0.097 0.010129313 -59.718668 109.33976 -33627.714 -2233.8925
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980 0.098 0.010180127 -59.986126 110.79823 -33816.218 -2234.0455
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990 0.099 0.010181304 -60.24929 112.17528 -34000.522 -2234.1984
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1000 0.1 0.01012881 -60.508632 113.46137 -34179.052 -2234.3508
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Loop time of 2.93788 on 4 procs for 1000 steps with 500 atoms
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Performance: 2.941 ns/day, 8.161 hours/ns, 340.381 timesteps/s
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100.0% 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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Pair | 0.72349 | 0.73783 | 0.7554 | 1.3 | 25.11
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Neigh | 0.00353 | 0.0036981 | 0.0038559 | 0.2 | 0.13
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Comm | 0.12285 | 0.14476 | 0.16041 | 3.6 | 4.93
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Output | 0.0046515 | 0.0047909 | 0.0050418 | 0.2 | 0.16
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Modify | 2.0407 | 2.0439 | 2.0482 | 0.2 | 69.57
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Other | | 0.00288 | | | 0.10
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Nlocal: 125 ave 136 max 119 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Nghost: 1324 ave 1331 max 1310 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Neighs: 6897.25 ave 7552 max 6604 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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FullNghs: 13794.5 ave 15117 max 13164 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Total # of neighbors = 55178
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Ave neighs/atom = 110.356
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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: 0:00:02
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