forked from lijiext/lammps
343 lines
20 KiB
Groff
343 lines
20 KiB
Groff
LAMMPS (09 Jan 2020)
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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 = 1.53919 1.53919 1.53919
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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 -0.153919) to (30.7838 30.7838 0.153919)
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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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create_atoms CPU = 0.000356 secs
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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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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/newton
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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 0.149746 on 1 procs for 1000 steps with 800 atoms
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Performance: 2884885.072 tau/day, 6677.975 timesteps/s
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98.3% 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 | 0.091667 | 0.091667 | 0.091667 | 0.0 | 61.21
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Neigh | 0.041479 | 0.041479 | 0.041479 | 0.0 | 27.70
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Comm | 0.003516 | 0.003516 | 0.003516 | 0.0 | 2.35
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Output | 0.0002 | 0.0002 | 0.0002 | 0.0 | 0.13
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Modify | 0.009484 | 0.009484 | 0.009484 | 0.0 | 6.33
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Other | | 0.0034 | | | 2.27
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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 integrator eulerexplicit tmax 10.0 tmin 0.0 delaystep 5 dtgrow 1.1 dtshrink 0.5 alpha0 0.1 alphashrink 0.99 vdfmax 100000 halfstepback no initialdelay no
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minimize 0.0 1.0e-6 10000 10000
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol
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0.1 5 1.1 0.5 0.1 0.99 10 0 eulerexplicit no
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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 0.13353902 -2.5912638 0 -2.4578917 0.5692337
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1100 0.0089379263 -2.6989463 0 -2.6900196 -0.32199212
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1150 0.0046843921 -2.759845 0 -2.7551664 -0.7652834
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1200 0.002846537 -2.789411 0 -2.7865681 -0.96589949
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1250 0.0010217747 -2.8074831 0 -2.8064626 -1.0829009
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1300 0.0053781523 -2.8242492 0 -2.8188778 -1.1318106
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1350 0.00023994777 -2.8341342 0 -2.8338945 -1.163692
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1400 0.0017009757 -2.840995 0 -2.8392962 -1.16188
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1450 0.00056400841 -2.8453557 0 -2.8447924 -1.1520067
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1500 0.00077934345 -2.8479194 0 -2.847141 -1.154398
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1550 0.00036611219 -2.8514157 0 -2.8510501 -1.172244
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1600 8.9292311e-06 -2.8527434 0 -2.8527345 -1.1747761
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1650 1.5128835e-06 -2.8542463 0 -2.8542448 -1.1844146
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1700 3.204798e-06 -2.855907 0 -2.8559038 -1.1947962
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1750 0.00074224769 -2.8571164 0 -2.8563751 -1.1985933
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1800 0.00019536702 -2.8588894 0 -2.8586943 -1.2088321
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1850 9.7569763e-05 -2.8594962 0 -2.8593988 -1.2118745
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1900 5.7320544e-05 -2.8602172 0 -2.86016 -1.2102157
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1950 4.5526736e-05 -2.8607722 0 -2.8607267 -1.2106069
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2000 2.723482e-05 -2.8615425 0 -2.8615153 -1.2116304
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2050 0.00058266182 -2.862351 0 -2.8617691 -1.2144959
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2100 6.500145e-05 -2.8634861 0 -2.8634212 -1.2196925
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2150 7.018255e-05 -2.8659666 0 -2.8658965 -1.2281308
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2200 2.7358137e-05 -2.8670193 0 -2.866992 -1.2249437
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2250 4.0619564e-05 -2.8677954 0 -2.8677549 -1.2264181
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2300 0.00037079927 -2.869037 0 -2.8686666 -1.2228396
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2350 1.7039984e-05 -2.8697054 0 -2.8696884 -1.2193694
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2400 1.1706376e-05 -2.8704557 0 -2.870444 -1.2151924
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2450 1.569166e-05 -2.8710048 0 -2.8709891 -1.2116495
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2500 1.0764974e-05 -2.8713737 0 -2.8713629 -1.2095378
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2550 0.00020637438 -2.8718339 0 -2.8716277 -1.2073921
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2600 1.3281629e-05 -2.8721042 0 -2.8720909 -1.2072822
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2650 1.6997328e-05 -2.8725439 0 -2.8725269 -1.2078205
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2700 0.00024308504 -2.8734078 0 -2.873165 -1.2083205
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2750 1.9325652e-05 -2.8742725 0 -2.8742532 -1.2086037
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2800 0.00041115503 -2.8753309 0 -2.8749202 -1.2099241
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2850 0.00016124812 -2.8763004 0 -2.8761394 -1.2100234
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2900 0.00010261801 -2.8769077 0 -2.8768052 -1.2095838
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2950 8.5284152e-05 -2.8773786 0 -2.8772935 -1.20663
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3000 3.6509277e-07 -2.8779105 0 -2.8779102 -1.2054539
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3050 0.00043346474 -2.8786802 0 -2.8782473 -1.2002574
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3100 5.5020715e-05 -2.8790024 0 -2.8789474 -1.1951741
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3150 2.1984131e-05 -2.8794335 0 -2.8794115 -1.1862473
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3200 1.6745891e-05 -2.8795341 0 -2.8795174 -1.1857447
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3250 6.7600713e-06 -2.8797504 0 -2.8797436 -1.1851768
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3300 2.5404023e-05 -2.8799202 0 -2.8798949 -1.1853619
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3350 1.4307979e-07 -2.8800767 0 -2.8800766 -1.1855388
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3400 2.3771289e-05 -2.8802876 0 -2.8802639 -1.1853283
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3450 1.5926609e-05 -2.8811779 0 -2.881162 -1.1832155
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3500 0.00023918123 -2.8816592 0 -2.8814203 -1.1795992
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3550 2.1477822e-05 -2.8818075 0 -2.881786 -1.1764183
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3600 2.4171891e-06 -2.8818685 0 -2.8818661 -1.1752634
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3650 5.1078051e-06 -2.8820201 0 -2.882015 -1.1735854
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3700 2.8288283e-06 -2.8820776 0 -2.8820748 -1.1736177
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3750 2.8261894e-05 -2.8821692 0 -2.882141 -1.1739042
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3800 2.1722286e-05 -2.8823134 0 -2.8822917 -1.174473
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3850 2.269858e-05 -2.8824364 0 -2.8824137 -1.174537
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3900 1.6463034e-06 -2.8825758 0 -2.8825741 -1.1738041
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3950 1.8888587e-05 -2.8827475 0 -2.8827287 -1.1730456
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4000 7.7137595e-07 -2.8829271 0 -2.8829263 -1.1737585
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4050 8.0218395e-06 -2.8831189 0 -2.8831108 -1.1748314
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4100 2.1775628e-07 -2.8831738 0 -2.8831736 -1.1751807
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4150 7.0972401e-06 -2.8832308 0 -2.8832237 -1.1756641
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4200 4.1552084e-07 -2.8833365 0 -2.8833361 -1.1766505
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4250 6.955018e-06 -2.8833891 0 -2.8833822 -1.1770815
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4300 0.00016095054 -2.8835126 0 -2.8833519 -1.1780786
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4350 6.2109296e-08 -2.8836037 0 -2.8836036 -1.1788493
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4400 4.9552761e-05 -2.8838275 0 -2.883778 -1.1796751
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4450 4.1572651e-06 -2.8840252 0 -2.884021 -1.1797244
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4500 4.5094019e-05 -2.8841528 0 -2.8841078 -1.1793634
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4550 1.5486277e-06 -2.8843566 0 -2.884355 -1.1786658
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4600 3.124141e-06 -2.8845241 0 -2.884521 -1.1782676
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4650 2.6550727e-06 -2.8847548 0 -2.8847521 -1.1761931
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4700 4.1414628e-05 -2.8849662 0 -2.8849249 -1.1718684
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4750 2.380964e-06 -2.8851283 0 -2.8851259 -1.1692959
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4800 8.590119e-06 -2.8852449 0 -2.8852364 -1.1685065
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4850 2.2696517e-05 -2.8854127 0 -2.88539 -1.168484
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4900 2.5100677e-05 -2.8855573 0 -2.8855322 -1.1680468
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4950 1.0901958e-05 -2.8857056 0 -2.8856947 -1.1667983
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5000 1.7660672e-05 -2.8858561 0 -2.8858385 -1.1659289
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5050 2.2115169e-05 -2.886002 0 -2.8859799 -1.1652871
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5100 6.6278908e-05 -2.8861968 0 -2.8861306 -1.1648902
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5150 6.0993884e-07 -2.8862934 0 -2.8862928 -1.1650736
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5200 0.00020333351 -2.8864792 0 -2.8862761 -1.1684121
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5250 0.00018260896 -2.8869006 0 -2.8867182 -1.1738451
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5300 5.9589204e-06 -2.8870944 0 -2.8870884 -1.1742236
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5350 3.9611705e-06 -2.8871855 0 -2.8871815 -1.1739438
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5400 1.6390307e-05 -2.8872444 0 -2.8872281 -1.1738633
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5450 1.0471949e-06 -2.8872779 0 -2.8872769 -1.173992
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5500 3.189532e-07 -2.8873146 0 -2.8873143 -1.1745333
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5550 8.5416909e-08 -2.8873521 0 -2.8873521 -1.1754741
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5600 2.8826987e-06 -2.8873622 0 -2.8873594 -1.1757461
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5650 1.4702624e-06 -2.8873706 0 -2.8873692 -1.1760765
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5700 1.569283e-07 -2.887379 0 -2.8873788 -1.1765
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5750 9.0040106e-07 -2.8873905 0 -2.8873896 -1.1767106
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5800 1.076564e-06 -2.8873972 0 -2.8873961 -1.1770001
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5850 1.1722255e-05 -2.8874127 0 -2.887401 -1.1774243
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5900 6.6748066e-06 -2.8874365 0 -2.8874298 -1.1778224
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5950 4.0946269e-07 -2.887452 0 -2.8874516 -1.1780297
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6000 6.4175894e-06 -2.8875862 0 -2.8875798 -1.1784951
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6050 2.32222e-06 -2.8878816 0 -2.8878793 -1.1754314
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6100 4.8037437e-08 -2.8879173 0 -2.8879173 -1.1743701
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6150 1.2097382e-06 -2.8879311 0 -2.8879299 -1.1736632
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6200 5.6948854e-06 -2.8879415 0 -2.8879358 -1.1733347
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6250 1.6901358e-06 -2.8879479 0 -2.8879462 -1.173324
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6300 9.6454886e-08 -2.8879494 0 -2.8879493 -1.1732735
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6350 4.8509801e-08 -2.8879504 0 -2.8879504 -1.1732669
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6400 4.4545703e-07 -2.8879518 0 -2.8879514 -1.1732436
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6450 1.2032088e-07 -2.8879532 0 -2.887953 -1.1732129
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6500 1.2605568e-08 -2.8879538 0 -2.8879538 -1.1731965
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6550 4.1040039e-10 -2.8879551 0 -2.8879551 -1.1731405
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6600 7.9776654e-08 -2.8879555 0 -2.8879554 -1.1731158
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6650 5.1675071e-08 -2.8879559 0 -2.8879559 -1.1730858
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6700 2.1758232e-08 -2.8879563 0 -2.8879562 -1.173055
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6750 2.2209691e-08 -2.8879565 0 -2.8879565 -1.1730317
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6800 1.8884076e-08 -2.8879568 0 -2.8879568 -1.1729911
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6850 7.0472036e-09 -2.8879572 0 -2.8879572 -1.1729351
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6900 6.4326889e-09 -2.8879573 0 -2.8879573 -1.172905
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6950 7.5488985e-09 -2.8879575 0 -2.8879575 -1.1728674
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7000 4.8486872e-09 -2.8879576 0 -2.8879576 -1.1728448
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7050 6.4279746e-09 -2.8879578 0 -2.8879577 -1.1727942
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7100 1.2729822e-09 -2.8879578 0 -2.8879578 -1.1727679
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7150 1.7002943e-09 -2.8879579 0 -2.8879579 -1.1727462
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7200 1.2498153e-10 -2.887958 0 -2.887958 -1.1726894
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7250 5.1498355e-08 -2.8879581 0 -2.8879581 -1.1726362
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7300 5.292335e-09 -2.8879582 0 -2.8879581 -1.1726177
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7350 2.8343246e-09 -2.8879582 0 -2.8879582 -1.1725957
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7400 1.7979847e-09 -2.8879582 0 -2.8879582 -1.1725747
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7450 1.4994133e-09 -2.8879582 0 -2.8879582 -1.1725599
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7500 1.2793921e-09 -2.8879583 0 -2.8879583 -1.1725352
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7550 5.737782e-10 -2.8879583 0 -2.8879583 -1.1725028
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7600 5.5986883e-10 -2.8879583 0 -2.8879583 -1.1724865
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7650 8.3377699e-10 -2.8879583 0 -2.8879583 -1.1724667
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7700 1.676793e-09 -2.8879583 0 -2.8879583 -1.1724537
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7750 3.7057732e-09 -2.8879583 0 -2.8879583 -1.1724393
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7800 1.2469658e-10 -2.8879584 0 -2.8879584 -1.1724136
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7850 4.2407869e-12 -2.8879584 0 -2.8879584 -1.172387
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7900 1.9275374e-11 -2.8879584 0 -2.8879584 -1.1723671
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7950 7.4412023e-10 -2.8879584 0 -2.8879584 -1.1723587
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8000 2.342806e-10 -2.8879584 0 -2.8879584 -1.1723487
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8050 1.4026755e-10 -2.8879584 0 -2.8879584 -1.1723382
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8100 1.6705221e-10 -2.8879584 0 -2.8879584 -1.1723318
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8150 1.1816748e-10 -2.8879584 0 -2.8879584 -1.172313
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8200 1.139758e-10 -2.8879584 0 -2.8879584 -1.1723053
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8250 6.2680955e-11 -2.8879584 0 -2.8879584 -1.172298
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8300 6.669349e-11 -2.8879584 0 -2.8879584 -1.172292
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8350 6.1206666e-10 -2.8879584 0 -2.8879584 -1.1722845
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8400 8.0987905e-10 -2.8879584 0 -2.8879584 -1.1722751
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8450 2.8169842e-12 -2.8879584 0 -2.8879584 -1.1722629
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8500 1.1976624e-09 -2.8879584 0 -2.8879584 -1.1722508
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8550 1.2769688e-10 -2.8879584 0 -2.8879584 -1.1722467
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8600 6.9923774e-11 -2.8879584 0 -2.8879584 -1.1722418
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8650 4.5160888e-11 -2.8879584 0 -2.8879584 -1.1722372
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8700 3.8279812e-11 -2.8879584 0 -2.8879584 -1.1722341
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8750 3.3467288e-11 -2.8879584 0 -2.8879584 -1.1722288
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8800 1.5440356e-11 -2.8879584 0 -2.8879584 -1.1722219
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8850 1.534376e-11 -2.8879584 0 -2.8879584 -1.1722185
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8900 2.3131183e-11 -2.8879584 0 -2.8879584 -1.1722144
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8950 4.6772726e-11 -2.8879584 0 -2.8879584 -1.1722117
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9000 1.0577837e-10 -2.8879584 0 -2.8879584 -1.1722087
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9050 3.6207287e-12 -2.8879584 0 -2.8879584 -1.1722035
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9100 1.2802863e-13 -2.8879584 0 -2.8879584 -1.1721981
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9150 5.8887842e-13 -2.8879584 0 -2.8879584 -1.1721941
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9200 2.300678e-11 -2.8879584 0 -2.8879584 -1.1721924
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9250 7.3278771e-12 -2.8879584 0 -2.8879584 -1.1721904
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9300 4.4157433e-12 -2.8879584 0 -2.8879584 -1.1721883
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9350 5.3075512e-12 -2.8879584 0 -2.8879584 -1.172187
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9400 3.8604199e-12 -2.8879584 0 -2.8879584 -1.1721833
|
|
9450 3.7145253e-12 -2.8879584 0 -2.8879584 -1.1721818
|
|
9500 2.0563961e-12 -2.8879584 0 -2.8879584 -1.1721804
|
|
9550 2.1953054e-12 -2.8879584 0 -2.8879584 -1.1721792
|
|
9600 2.0292485e-11 -2.8879584 0 -2.8879584 -1.1721777
|
|
9650 2.7040181e-11 -2.8879584 0 -2.8879584 -1.1721759
|
|
9700 9.5405566e-14 -2.8879584 0 -2.8879584 -1.1721735
|
|
9750 4.0766333e-11 -2.8879584 0 -2.8879584 -1.1721712
|
|
9800 4.3804922e-12 -2.8879584 0 -2.8879584 -1.1721704
|
|
9850 2.4094174e-12 -2.8879584 0 -2.8879584 -1.1721695
|
|
9900 1.5618924e-12 -2.8879584 0 -2.8879584 -1.1721686
|
|
9950 1.3276948e-12 -2.8879584 0 -2.8879584 -1.172168
|
|
10000 1.1661354e-12 -2.8879584 0 -2.8879584 -1.172167
|
|
10050 5.4130138e-13 -2.8879584 0 -2.8879584 -1.1721656
|
|
10100 5.3930245e-13 -2.8879584 0 -2.8879584 -1.172165
|
|
10150 8.1475776e-13 -2.8879584 0 -2.8879584 -1.1721642
|
|
10200 1.6498249e-12 -2.8879584 0 -2.8879584 -1.1721637
|
|
10250 3.7458971e-12 -2.8879584 0 -2.8879584 -1.1721631
|
|
10300 1.285673e-13 -2.8879584 0 -2.8879584 -1.1721621
|
|
10350 4.5812377e-15 -2.8879584 0 -2.8879584 -1.1721611
|
|
10400 2.1117455e-14 -2.8879584 0 -2.8879584 -1.1721603
|
|
10450 8.2667409e-13 -2.8879584 0 -2.8879584 -1.17216
|
|
10500 2.6385234e-13 -2.8879584 0 -2.8879584 -1.1721596
|
|
10550 1.5919509e-13 -2.8879584 0 -2.8879584 -1.1721592
|
|
10600 1.9165062e-13 -2.8879584 0 -2.8879584 -1.172159
|
|
10650 1.3972041e-13 -2.8879584 0 -2.8879584 -1.1721583
|
|
10700 1.3469994e-13 -2.8879584 0 -2.8879584 -1.172158
|
|
10750 7.4707625e-14 -2.8879584 0 -2.8879584 -1.1721577
|
|
10800 7.9795578e-14 -2.8879584 0 -2.8879584 -1.1721575
|
|
10850 7.3860559e-13 -2.8879584 0 -2.8879584 -1.1721572
|
|
10900 9.8555453e-13 -2.8879584 0 -2.8879584 -1.1721569
|
|
10950 3.487218e-15 -2.8879584 0 -2.8879584 -1.1721564
|
|
11000 1.4915771e-12 -2.8879584 0 -2.8879584 -1.172156
|
|
Loop time of 1.75996 on 1 procs for 10000 steps with 800 atoms
|
|
|
|
98.4% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-0.790781812776 -2.88795843023 -2.88795843023
|
|
Force two-norm initial, final = 1905.47 9.60915e-05
|
|
Force max component initial, final = 343.392 3.71774e-05
|
|
Final line search alpha, max atom move = 0 0
|
|
Iterations, force evaluations = 10000 10000
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 87.37
|
|
Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 0.72
|
|
Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 0.89
|
|
Output | 0.004186 | 0.004186 | 0.004186 | 0.0 | 0.24
|
|
Modify | 0.02968 | 0.02968 | 0.02968 | 0.0 | 1.69
|
|
Other | | 0.16 | | | 9.09
|
|
|
|
Nlocal: 800 ave 800 max 800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 311 ave 311 max 311 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 7009 ave 7009 max 7009 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 7009
|
|
Ave neighs/atom = 8.76125
|
|
Neighbor list builds = 66
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|