262 lines
16 KiB
Groff
262 lines
16 KiB
Groff
LAMMPS (22 Dec 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# 2d Lennard-Jones melt and subsequent energy minimization
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
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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 800 atoms
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using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
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create_atoms CPU = 0.000 seconds
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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#dump 1 all atom 100 dump.min
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#dump 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
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run 1000
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 22 22 1
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 5 -2.461717 0 2.532033 5.0190509
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100 3.2788864 -0.74311698 0 2.5316708 15.912832
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200 3.3041082 -0.77000277 0 2.5299752 15.602653
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300 3.3840228 -0.84859211 0 2.5312006 15.188203
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400 3.3916063 -0.85694601 0 2.5304208 15.383853
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500 3.3136052 -0.77935263 0 2.5301106 15.833296
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600 3.3888915 -0.85213743 0 2.532518 15.162759
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700 3.2123675 -0.67642318 0 2.5319289 16.310565
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800 3.3016275 -0.76569171 0 2.5318087 15.639335
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900 3.4639203 -0.92788002 0 2.5317104 14.765912
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1000 3.3256788 -0.79078181 0 2.5307399 15.599298
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Loop time of 0.166893 on 1 procs for 1000 steps with 800 atoms
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Performance: 2588487.242 tau/day, 5991.869 timesteps/s, 4.793 Matom-step/s
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99.7% CPU use with 1 MPI tasks x 1 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 | 0.10582 | 0.10582 | 0.10582 | 0.0 | 63.41
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Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 25.77
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Comm | 0.0040041 | 0.0040041 | 0.0040041 | 0.0 | 2.40
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Output | 0.00016948 | 0.00016948 | 0.00016948 | 0.0 | 0.10
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Modify | 0.0096687 | 0.0096687 | 0.0096687 | 0.0 | 5.79
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Other | | 0.004228 | | | 2.53
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 317 ave 317 max 317 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7743 ave 7743 max 7743 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7743
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Ave neighs/atom = 9.67875
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Neighbor list builds = 203
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Dangerous builds = 0
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neigh_modify delay 0 every 1 check yes
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#dump_modify 1 every 25
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thermo 50
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min_style fire
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min_modify alpha0 0.10 integrator verlet abcfire yes
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minimize 0.0 1.0e-6 10000 10000
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire
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0.1 20 1.1 0.5 0.1 0.99 10 0.02 verlet yes yes
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Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.79078181 0 -0.79078181 12.79527
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1050 0.0004554515 -2.569816 0 -2.5693611 0.69762484
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1100 90.541345 -2.6822406 0 87.745928 76.197051
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1150 44.169164 -2.7068348 0 41.407118 36.899449
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1200 0.003485079 -2.7165472 0 -2.7130665 -0.4095248
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1250 2.4650835 -2.7265952 0 -0.26459308 1.5931365
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1300 0.35210394 -2.7682357 0 -2.4165719 -0.48270043
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1350 0.00012517804 -2.7883674 0 -2.7882424 -0.94123515
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1400 233.8066 -2.8054986 0 230.70884 196.07122
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1450 10.983025 -2.8129492 0 8.1563467 8.152196
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1500 250.2756 -2.8223993 0 247.14035 209.88139
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1550 81.897836 -2.8319369 0 78.963527 67.897907
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1600 7.8808558 -2.8357733 0 5.0352314 5.4807566
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1650 0.00039656915 -2.8411915 0 -2.8407954 -1.165774
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1700 2.9769167e-05 -2.8452421 0 -2.8452123 -1.1789988
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1750 14.410476 -2.846574 0 11.545889 10.961628
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1800 0.083314933 -2.8482232 0 -2.7650125 -1.1258492
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1850 0.02099523 -2.8525723 0 -2.8316033 -1.1787302
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1900 5.2810388e-10 -2.8582219 0 -2.8582219 -1.1819824
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1950 2.3464022 -2.8602154 0 -0.51674623 0.79261309
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2000 9.4679401e-08 -2.8605031 0 -2.860503 -1.1842713
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2050 4.6116247e-10 -2.8624757 0 -2.8624757 -1.1649396
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2100 0.0015115924 -2.8629761 0 -2.8614664 -1.1642357
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2150 14.371976 -2.8646498 0 11.489362 10.984667
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2200 5.8389843e-10 -2.8668356 0 -2.8668356 -1.1004223
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2250 21.622718 -2.8678081 0 18.727882 17.127165
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2300 3.860564e-05 -2.8682687 0 -2.8682301 -1.1078793
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2350 0.24173303 -2.868518 0 -2.6270872 -0.90174117
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2400 3.8656052e-07 -2.8691329 0 -2.8691325 -1.1031647
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2450 3.9366622 -2.8695913 0 1.0621501 2.2147081
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2500 0.022963713 -2.8755792 0 -2.8526442 -1.0670501
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2550 6.1988982e-06 -2.8767472 0 -2.876741 -1.0883259
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2600 0.02148881 -2.8769005 0 -2.8554386 -1.0710014
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2650 4.8574349e-07 -2.8780654 0 -2.8780649 -1.0816997
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2700 0.00013764708 -2.8800022 0 -2.8798648 -1.0752468
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2750 0.00034250728 -2.8802974 0 -2.8799553 -1.0782172
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2800 0.0010019018 -2.8804498 0 -2.8794492 -1.0792345
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2850 1.6387979 -2.88193 0 -1.2451806 0.29764762
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2900 0.15586656 -2.8821031 0 -2.7264314 -0.95353562
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2950 0.0051886115 -2.8822164 0 -2.8770343 -1.0806227
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3000 0.065711101 -2.8836747 0 -2.8180458 -1.0185003
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3050 2.3733043 -2.8841505 0 -0.51381284 0.92051613
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3100 0.00010861648 -2.8843139 0 -2.8842054 -1.0808802
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3150 0.0025799847 -2.8843607 0 -2.8817839 -1.0787032
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3200 0.028069265 -2.8844107 0 -2.8563765 -1.0571069
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3250 0.15236756 -2.8844651 0 -2.732288 -0.95202106
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3300 0.056765734 -2.8847982 0 -2.8281034 -1.0243823
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3350 1.6697788e-06 -2.8849091 0 -2.8849075 -1.0744821
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3400 0.099081507 -2.8855962 0 -2.7866385 -0.98097043
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3450 0.8730143 -2.8856674 0 -2.0137444 -0.3303179
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3500 5.7246561 -2.8869038 0 2.8305965 3.7482345
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3550 0.25292926 -2.8870808 0 -2.6344677 -0.86462818
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3600 9.8400628e-08 -2.8872572 0 -2.8872571 -1.0717246
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3650 0.028716461 -2.8873281 0 -2.8586475 -1.049985
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3700 1.2936376e-05 -2.8901468 0 -2.8901339 -1.0953503
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3750 0.76105496 -2.891569 0 -2.1314653 -0.46320269
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3800 2.2159475 -2.8931661 0 -0.67998849 0.75689545
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3850 1.0625469e-09 -2.8948614 0 -2.8948614 -1.1189996
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3900 0.00044686636 -2.8951434 0 -2.8946971 -1.1203775
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3950 0.091634722 -2.8953488 0 -2.8038286 -1.0444363
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4000 0.011522166 -2.8966519 0 -2.8851441 -1.1050809
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4050 2.4260338 -2.8970553 0 -0.47405406 0.92850083
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4100 0.00039268561 -2.897271 0 -2.8968789 -1.1081093
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4150 1.3859347 -2.8973323 0 -1.51313 0.059750963
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4200 0.60321069 -2.8977233 0 -2.2952667 -0.59629023
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4250 0.00023846511 -2.8977861 0 -2.897548 -1.1029029
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4300 7.0109194e-07 -2.8978407 0 -2.89784 -1.0958506
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4350 1.2326495e-09 -2.8978515 0 -2.8978515 -1.0961056
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4400 0.022316151 -2.8978542 0 -2.875566 -1.0772002
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4450 2.5727347e-06 -2.8979066 0 -2.8979041 -1.0889556
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4500 0.094169414 -2.8979381 0 -2.8038864 -1.0154458
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4550 0.26552397 -2.8979988 0 -2.6328067 -0.86892601
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4600 0.011187315 -2.898033 0 -2.8868596 -1.0794723
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4650 9.9875432e-08 -2.8980768 0 -2.8980767 -1.0930915
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4700 0.018225107 -2.8982643 0 -2.880062 -1.078201
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4750 3.9678603e-06 -2.8983607 0 -2.8983568 -1.0929914
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4800 0.013625532 -2.8983807 0 -2.8847722 -1.0813159
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4850 1.7303443e-05 -2.8984064 0 -2.8983891 -1.0909141
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4900 1.1829982e-06 -2.8984107 0 -2.8984095 -1.0905802
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4950 6.0640305e-08 -2.8984113 0 -2.8984113 -1.090554
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5000 0.031659703 -2.8984135 0 -2.8667934 -1.0635359
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5050 0.0067681041 -2.8984196 0 -2.8916599 -1.0834212
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5100 0.00034085899 -2.8984214 0 -2.898081 -1.0889562
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5150 0.00067759388 -2.8984216 0 -2.8977448 -1.0886299
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5200 7.4731807e-11 -2.8984224 0 -2.8984224 -1.0890004
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5250 0.0030851483 -2.8984227 0 -2.8953414 -1.0865722
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5300 0.0026912591 -2.8984228 0 -2.8957349 -1.0869258
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5350 5.9562353e-06 -2.898423 0 -2.8984171 -1.0890336
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5400 6.0780977e-14 -2.8984231 0 -2.8984231 -1.0890581
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5450 4.6516292e-11 -2.8984232 0 -2.8984232 -1.0891744
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5500 1.3877578e-08 -2.8984235 0 -2.8984234 -1.0895015
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5550 3.5660488e-07 -2.8984235 0 -2.8984231 -1.0894977
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5600 0.00013927058 -2.8984235 0 -2.8982844 -1.0893691
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5650 4.839198e-08 -2.8984235 0 -2.8984234 -1.0894672
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5700 9.618225e-06 -2.8984235 0 -2.8984139 -1.0894733
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5750 2.9110708e-08 -2.8984235 0 -2.8984235 -1.0894786
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5800 4.4736995e-16 -2.8984235 0 -2.8984235 -1.0894761
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5850 1.3593615e-05 -2.8984235 0 -2.8984099 -1.0894637
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5900 3.5191252e-09 -2.8984235 0 -2.8984235 -1.0894876
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5950 9.4401771e-10 -2.8984235 0 -2.8984235 -1.0894861
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6000 1.7361569e-06 -2.8984235 0 -2.8984218 -1.0894834
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6050 5.0701721e-08 -2.8984235 0 -2.8984234 -1.0894964
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6100 7.0034159e-11 -2.8984235 0 -2.8984235 -1.0894949
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6150 3.8199425e-08 -2.8984235 0 -2.8984235 -1.0894935
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6200 8.0823557e-13 -2.8984235 0 -2.8984235 -1.0894936
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6250 2.1674904e-09 -2.8984235 0 -2.8984235 -1.0894947
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6300 9.1294834e-12 -2.8984235 0 -2.8984235 -1.0894947
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6350 2.5759507e-10 -2.8984235 0 -2.8984235 -1.0894944
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6400 6.0099105e-15 -2.8984235 0 -2.8984235 -1.0894945
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6450 4.0211984e-13 -2.8984235 0 -2.8984235 -1.0894945
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6500 2.8547562e-18 -2.8984235 0 -2.8984235 -1.0894944
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6550 6.6558561e-10 -2.8984235 0 -2.8984235 -1.0894945
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6600 5.9824297e-12 -2.8984235 0 -2.8984235 -1.0894945
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6650 4.6825875e-16 -2.8984235 0 -2.8984235 -1.0894945
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6688 7.4793648e-13 -2.8984235 0 -2.8984235 -1.0894945
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Loop time of 0.934013 on 1 procs for 5688 steps with 800 atoms
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99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-0.790781812776473 -2.89842348858996 -2.89842348858997
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Force two-norm initial, final = 1905.4669 9.7569927e-07
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Force max component initial, final = 343.39191 2.9365041e-07
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 5688 5688
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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 | 0.7529 | 0.7529 | 0.7529 | 0.0 | 80.61
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Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 1.43
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Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 1.24
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Output | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.15
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Modify | 0.0094459 | 0.0094459 | 0.0094459 | 0.0 | 1.01
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Other | | 0.1454 | | | 15.56
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Nlocal: 800 ave 800 max 800 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 318 ave 318 max 318 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7006 ave 7006 max 7006 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7006
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Ave neighs/atom = 8.7575
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Neighbor list builds = 70
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Dangerous builds = 0
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Total wall time: 0:00:01
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