forked from lijiext/lammps
353 lines
20 KiB
Groff
353 lines
20 KiB
Groff
LAMMPS (10 Jan 2012)
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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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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 800 atoms
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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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thermo 100
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run 1000
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Memory usage per processor = 2.06114 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 -0.77935264 0 2.5301106 15.833296
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600 3.3888915 -0.85213742 0 2.532518 15.162759
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700 3.2123632 -0.67641807 0 2.5319297 16.310592
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800 3.3016497 -0.76571656 0 2.531806 15.639198
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900 3.4621454 -0.9260857 0 2.531732 14.772965
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1000 3.2803075 -0.74465936 0 2.5315477 15.835597
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Loop time of 0.0715443 on 4 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.0323449 (45.2097)
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Neigh time (%) = 0.0118631 (16.5815)
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Comm time (%) = 0.0133407 (18.6468)
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Outpt time (%) = 0.00649107 (9.07279)
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Other time (%) = 0.00750446 (10.4893)
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Nlocal: 200 ave 202 max 198 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 170.25 ave 176 max 167 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 1936.75 ave 1963 max 1896 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Total # of neighbors = 7747
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Ave neighs/atom = 9.68375
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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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velocity all create 0.0 1
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dump_modify 1 every 25
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thermo 50
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minimize 1.0e-6 0.001 1000 10000
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Memory usage per processor = 2.74779 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.74465936 0 -0.74465936 13.069823
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1050 0 -2.8198371 0 -2.8198371 -1.1103791
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1100 0 -2.8554989 0 -2.8554989 -1.1086189
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1150 0 -2.8646695 0 -2.8646695 -1.0612352
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1200 0 -2.8688213 0 -2.8688213 -1.0735655
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1250 0 -2.8764988 0 -2.8764988 -1.0709208
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1300 0 -2.8776606 0 -2.8776606 -1.0836353
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1350 0 -2.8789379 0 -2.8789379 -1.0942716
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1365 0 -2.879076 0 -2.879076 -1.096544
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Loop time of 0.11008 on 4 procs for 365 steps with 800 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-0.744659361981 -2.87907436106 -2.8790759758
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Force two-norm initial, final = 2006.88 0.477401
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Force max component initial, final = 395.193 0.0879763
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Final line search alpha, max atom move = 0.00334856 0.000294593
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Iterations, force evaluations = 365 1437
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Pair time (%) = 0.0649455 (58.9985)
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Neigh time (%) = 0.00446945 (4.06019)
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Comm time (%) = 0.0151595 (13.7714)
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Outpt time (%) = 0.00723684 (6.57416)
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Other time (%) = 0.0182686 (16.5958)
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Nlocal: 200 ave 204 max 194 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Nghost: 171.75 ave 173 max 170 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Neighs: 1762.75 ave 1797 max 1711 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 7051
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Ave neighs/atom = 8.81375
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Neighbor list builds = 78
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Dangerous builds = 0
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fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
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thermo_style custom step temp pe pxx pyy pxy
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min_modify line quadratic
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minimize 0.0 1.0e-6 10000 100000
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Memory usage per processor = 2.74779 Mbytes
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Step Temp PotEng Pxx Pyy Pxy
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1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
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1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701
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1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566
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1500 0 -2.8965978 -0.28286668 -0.1626189 0.042018049
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1550 0 -2.8967407 0.032456402 0.26748547 0.043240071
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1600 0 -2.8932955 0.35812302 0.7335883 0.044447837
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1650 0 -2.8863237 0.682558 1.2350215 0.044882248
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1700 0 -2.8764383 0.96551454 1.7560104 0.044121022
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1750 0 -2.8722126 1.0007211 2.001659 0.040886669
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1800 0 -2.8731947 0.99598883 1.9944489 0.039649372
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1850 0 -2.8735769 1.0019679 2.0025324 0.038214836
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1900 0 -2.8740924 1.0039028 2.0049661 0.0364131
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1950 0 -2.8744449 1.0036154 2.0046688 0.035279925
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2000 0 -2.8749546 1.0003317 2.0003019 0.033624392
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2050 0 -2.8752113 1.0024154 2.003108 0.032529652
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2100 0 -2.8755863 1.0006463 2.0008216 0.031332915
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2150 0 -2.8758611 1.002097 2.0027278 0.030028028
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2200 0 -2.8763456 0.99313594 1.9909038 0.029170399
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2250 0 -2.8763611 1.001124 2.0014434 0.028055774
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2300 0 -2.8768055 0.99268167 1.9903215 0.027423255
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2350 0 -2.876596 1.0044503 2.0063366 0.026630517
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2400 0 -2.8768156 1.0048052 2.006267 0.025754063
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2450 0 -2.877 1.0029729 2.0042275 0.025312769
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2500 0 -2.8771948 1.0009424 2.0018459 0.024849257
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2550 0 -2.8773052 1.0021762 2.0015675 0.0245549
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2600 0 -2.877329 1.0032552 2.0053419 0.024285495
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2650 0 -2.8774169 1.0045103 2.0055678 0.023951101
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2700 0 -2.8775487 1.0026961 2.0043051 0.023528378
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2750 0 -2.8776381 1.0038373 2.0043152 0.023284152
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2800 0 -2.8777438 1.0025852 2.0042121 0.023038202
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2850 0 -2.8778409 1.0036658 2.0040164 0.022781788
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2900 0 -2.8779418 1.0024241 2.0040794 0.022526058
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2950 0 -2.8780469 1.0033018 2.003366 0.022367971
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3000 0 -2.8781459 1.0021012 2.0037093 0.02218872
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3050 0 -2.8782281 1.0037187 2.0040777 0.021947328
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3100 0 -2.8783303 1.0026555 2.0043585 0.021767142
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3150 0 -2.8784265 1.0040469 2.0045436 0.021689896
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3200 0 -2.8785393 1.002822 2.0046627 0.02147584
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3250 0 -2.8786445 1.0039501 2.0045554 0.021385033
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3300 0 -2.8787673 1.0027297 2.0045142 0.021210518
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3350 0 -2.8788761 1.0039942 2.0044454 0.021184019
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3400 0 -2.8789983 1.0027675 2.0046286 0.021031369
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3450 0 -2.8791331 1.0036619 2.0039691 0.021012703
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3500 0 -2.8792551 1.0028017 2.004602 0.020966397
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3550 0 -2.8793894 1.003909 2.0042982 0.021192971
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3600 0 -2.8795326 1.0027503 2.0044902 0.021201934
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3650 0 -2.8796806 1.0038568 2.0042569 0.021417386
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3700 0 -2.8798273 1.0029323 2.0047788 0.021514403
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3750 0 -2.8799858 1.0038788 2.0042954 0.0218479
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3800 0 -2.8801358 1.0030669 2.0049202 0.022078412
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3850 0 -2.88031 1.0038017 2.0042978 0.022506483
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3900 0 -2.8804829 1.0027534 2.0044844 0.022850647
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3950 0 -2.8806581 1.0038138 2.0042384 0.023292834
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4000 0 -2.8808407 1.0028503 2.0046401 0.02376443
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4050 0 -2.8810335 1.0038535 2.0042663 0.024339409
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4100 0 -2.8812238 1.002887 2.0047023 0.024860826
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4150 0 -2.8814293 1.0037623 2.0041634 0.025508754
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4200 0 -2.8816388 1.0024715 2.0041878 0.02612545
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4250 0 -2.8818341 1.0040196 2.0045261 0.02670395
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4300 0 -2.8820541 1.0027644 2.004513 0.027345325
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4350 0 -2.8822741 1.003823 2.0042576 0.027932695
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4400 0 -2.8824966 1.0029548 2.0048004 0.028481166
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4450 0 -2.8827271 1.0038939 2.0043389 0.028965346
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4500 0 -2.8829624 1.0027782 2.0045337 0.029379154
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4550 0 -2.8831963 1.003917 2.0043942 0.029883101
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4600 0 -2.8834415 1.0027006 2.0044529 0.030194687
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4650 0 -2.8836707 1.004204 2.0047435 0.03058987
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4700 0 -2.8839385 1.0025337 2.0041677 0.030956131
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4750 0 -2.8841696 1.0040513 2.0045812 0.031267718
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4800 0 -2.8844289 1.0028263 2.0046087 0.031459971
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4850 0 -2.8846789 1.0039962 2.0045076 0.031559649
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4900 0 -2.8849423 1.0027103 2.0044871 0.031541119
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4950 0 -2.8851984 1.0038987 2.0043501 0.031504737
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5000 0 -2.8854623 1.0028106 2.0045239 0.03131034
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5050 0 -2.8857234 1.0039197 2.004387 0.031135545
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5100 0 -2.8859937 1.0027585 2.0044828 0.030697605
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5150 0 -2.8862597 1.0038645 2.0043089 0.030293541
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5200 0 -2.8865381 1.0027994 2.0045186 0.029623524
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5250 0 -2.88681 1.0038811 2.0042537 0.028917165
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5300 0 -2.8870885 1.002855 2.0045603 0.028128479
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5350 0 -2.8873684 1.0038929 2.0043454 0.027396573
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5400 0 -2.8876533 1.0028036 2.0045349 0.026515815
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5450 0 -2.8879295 1.0039241 2.0044708 0.025605993
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5500 0 -2.8882196 1.0028328 2.0045839 0.024608793
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5550 0 -2.8884951 1.0042254 2.0048137 0.023592363
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5600 0 -2.8888019 1.0026824 2.0043615 0.022365696
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5650 0 -2.8890695 1.0042573 2.004858 0.021119983
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5700 0 -2.8893683 1.0029897 2.0048243 0.019655885
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5750 0 -2.8896608 1.0040217 2.004519 0.018148474
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5800 0 -2.889929 1.003452 2.0055345 0.016414507
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5850 0 -2.8902232 1.0043388 2.0049496 0.014558996
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5900 0 -2.8905138 1.003015 2.0051027 0.012718438
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5950 0 -2.8908027 1.0044593 2.0050273 0.010731375
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6000 0 -2.8910994 1.0033418 2.0054062 0.0084243617
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6050 0 -2.8913886 1.0048448 2.005437 0.0061645349
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6100 0 -2.8917017 1.0032273 2.0053302 0.0035239708
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6150 0 -2.892013 1.0046181 2.005243 0.0010297208
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6200 0 -2.8922986 1.0052427 2.0036436 -0.00085451809
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6250 0 -2.8925105 1.0045386 2.0043105 -0.0025359113
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6300 0 -2.8927378 1.0048511 2.0054923 -0.0043813223
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6350 0 -2.8930645 1.0042348 2.0065259 -0.007028015
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6400 0 -2.8934703 1.0050593 2.0053088 -0.0097510973
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6450 0 -2.8938803 1.0033855 2.0056149 -0.012358676
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6500 0 -2.8943093 1.0053618 2.005737 -0.015043321
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6550 0 -2.8947601 1.003862 2.0061985 -0.017476288
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6600 0 -2.8952234 1.0054734 2.0061331 -0.01911825
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6650 0 -2.8957243 1.0031743 2.0056224 -0.020515558
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6700 0 -2.896183 1.0053521 2.0059515 -0.021398167
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6750 0 -2.8966895 1.0030525 2.0053788 -0.021802355
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6800 0 -2.897176 1.0056564 2.0063377 -0.021873988
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6850 0 -2.8977738 1.0039066 2.0069573 -0.02211484
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6900 0 -2.8984952 1.0059427 2.0063163 -0.022900331
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6950 0 -2.8989903 1.0054436 2.0053754 -0.023744754
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7000 0 -2.8994101 1.0041684 2.0027747 -0.024042754
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7050 0 -2.8995952 1.003052 2.007007 -0.024317104
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7100 0 -2.8999857 1.0059315 2.0033946 -0.024390198
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7150 0 -2.9003558 1.0049199 2.0042743 -0.024516916
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7200 0 -2.9007205 1.0039168 2.0056056 -0.024415801
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7250 0 -2.9009886 1.0064434 2.0088317 -0.024333418
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7300 0 -2.9015123 1.0032604 2.0056309 -0.024156095
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7350 0 -2.9019505 1.0052277 2.00585 -0.02371615
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7400 0 -2.9023932 1.0034613 2.0055996 -0.02336249
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7450 0 -2.9027998 1.0049075 2.0055153 -0.02276292
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7500 0 -2.9032147 1.0027226 2.0048171 -0.022349666
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7550 0 -2.9035717 1.0048114 2.0053416 -0.021639322
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7600 0 -2.9039627 1.0033139 2.0053568 -0.021010643
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7650 0 -2.9043227 1.0049116 2.0055618 -0.020157464
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7700 0 -2.9047039 1.0035393 2.0056222 -0.019429487
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7750 0 -2.9050783 1.0047122 2.0052737 -0.018516554
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7800 0 -2.9054697 1.0032076 2.0050219 -0.017915121
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7850 0 -2.9058331 1.0049294 2.0055711 -0.017217886
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7900 0 -2.9062384 1.0030931 2.0051791 -0.016803466
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7950 0 -2.9066111 1.004879 2.0054492 -0.016446429
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8000 0 -2.9070015 1.0037406 2.0059179 -0.016190429
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8050 0 -2.9073907 1.0051121 2.0058715 -0.015959072
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8100 0 -2.9078101 1.0027672 2.0048264 -0.015781535
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8150 0 -2.9082048 1.0040906 2.0043566 -0.015660761
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8200 0 -2.9085905 1.0027881 2.0047646 -0.015522749
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8250 0 -2.9089503 1.0048712 2.0054963 -0.015327484
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8300 0 -2.9093266 1.0039977 2.0061915 -0.015223258
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8350 0 -2.9097087 1.0052083 2.0060824 -0.015242163
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8400 0 -2.9101292 1.0032469 2.0052187 -0.015187053
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8450 0 -2.910503 1.0050404 2.0057517 -0.014991867
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8500 0 -2.9109187 1.0035111 2.0055974 -0.014904615
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8550 0 -2.9113211 1.0049816 2.0057457 -0.01460732
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8600 0 -2.9117378 1.002511 2.0044632 -0.014524792
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8650 0 -2.9121228 1.0051961 2.0058515 -0.014176362
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8700 0 -2.9125913 1.0034798 2.0055631 -0.013984156
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8750 0 -2.913083 1.0050889 2.0054245 -0.013555799
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8800 0 -2.9136265 1.0036018 2.0059662 -0.013073369
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8850 0 -2.914259 1.0052194 2.0053716 -0.012320294
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8900 0 -2.9149375 1.0034679 2.0057923 -0.011296714
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8950 0 -2.9156352 1.00521 2.0054938 -0.010164259
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9000 0 -2.9162926 1.0039334 2.0062977 -0.0097560664
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9050 0 -2.9170336 0.99949421 2.0032139 -0.010037986
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9100 0 -2.9174081 1.0054956 2.0075396 -0.010458294
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9150 0 -2.9177587 1.0054855 2.0076688 -0.011020089
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9200 0 -2.9181874 1.0045191 2.0083857 -0.012042582
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9250 0 -2.9190522 0.99503626 1.9897169 -0.012752965
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9300 0 -2.9191691 1.0005501 2.0010133 -0.013720313
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9350 0 -2.9193578 1.0022621 2.0063209 -0.014421856
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9400 0 -2.9197682 1.0050286 1.9991984 -0.014436476
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9450 0 -2.9198328 1.0050846 2.0092974 -0.015229781
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9500 0 -2.9202672 1.0042767 2.0024193 -0.015659591
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9550 0 -2.9206876 0.99326798 1.9998234 -0.016390989
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9600 0 -2.9207514 1.0011542 2.006155 -0.016584682
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9650 0 -2.9211179 0.99713277 1.9959592 -0.016544806
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9700 0 -2.921385 0.99349094 1.9916373 -0.016497285
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9750 0 -2.9213164 1.0068609 2.0014286 -0.016156031
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9800 0 -2.9219889 0.99723396 1.989454 -0.015264383
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9850 0 -2.9218239 1.0017119 2.0037569 -0.014952239
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9900 0 -2.9223294 1.0002507 1.9946351 -0.012804563
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9950 0 -2.9223583 0.99412043 2.0011985 -0.012053285
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10000 0 -2.9227193 0.99631795 1.9913372 -0.010017438
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10050 0 -2.9227183 1.0019551 1.9979539 -0.0083216351
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10100 0 -2.9228518 0.99803723 1.9958844 -0.0074905453
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10150 0 -2.9226182 0.99786623 2.0129249 -0.006833704
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10200 0 -2.9228329 0.99962232 2.0077079 -0.0049436783
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10250 0 -2.9230958 1.0033134 2.0009986 -0.0023993558
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10300 0 -2.9230785 1.0080784 2.0070812 -0.00051734835
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10350 0 -2.9233427 1.0018114 2.0004348 0.0011874278
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10400 0 -2.9234583 1.0006407 2.0004739 0.0030329504
|
|
10450 0 -2.9237261 0.99842738 1.9982674 0.006833001
|
|
10500 0 -2.9235931 1.0037677 2.0087914 0.0084276101
|
|
10550 0 -2.924115 1.0010028 1.9948024 0.013005956
|
|
10600 0 -2.9241951 0.99553091 1.9995839 0.015682423
|
|
10650 0 -2.9244907 0.99285012 1.9946234 0.019162956
|
|
10700 0 -2.9244299 1.006106 2.0030262 0.022319215
|
|
10750 0 -2.924846 0.99853313 1.9962008 0.026667777
|
|
10800 0 -2.9251948 0.99061339 1.9921659 0.030216187
|
|
10850 0 -2.9256677 0.99267741 1.99072 0.037019074
|
|
10900 0 -2.925891 0.99070701 1.9947866 0.040699308
|
|
10950 0 -2.9260822 0.99861686 1.9949331 0.043805098
|
|
11000 0 -2.9263829 0.9958498 1.9960836 0.047265756
|
|
11050 0 -2.926857 0.99510422 1.9918631 0.051663736
|
|
11100 0 -2.9272027 1.0012537 1.9979068 0.056939839
|
|
11150 0 -2.9275484 0.99693761 1.9999955 0.060601765
|
|
11200 0 -2.9280849 0.99569292 1.9942811 0.064732592
|
|
11250 0 -2.9286135 0.99170686 1.9913206 0.068852289
|
|
11300 0 -2.9288315 0.99652109 1.993871 0.071466174
|
|
11350 0 -2.9291322 0.99683019 2.0011103 0.075036039
|
|
11365 0 -2.9293296 0.99866306 1.9934484 0.075716815
|
|
Loop time of 1.26641 on 4 procs for 10000 steps with 800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2.8790759758 -2.9296800688 -2.92932964187
|
|
Force two-norm initial, final = 3556.23 8.72586
|
|
Force max component initial, final = 2979.1 5.72551
|
|
Final line search alpha, max atom move = 4.8931e-05 0.000280155
|
|
Iterations, force evaluations = 10000 10049
|
|
|
|
Pair time (%) = 0.498641 (39.3744)
|
|
Neigh time (%) = 0.00170106 (0.134321)
|
|
Comm time (%) = 0.104978 (8.28939)
|
|
Outpt time (%) = 0.206677 (16.3199)
|
|
Other time (%) = 0.454413 (35.882)
|
|
|
|
Nlocal: 200 ave 205 max 194 min
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
Nghost: 178 ave 181 max 173 min
|
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
Neighs: 1857.5 ave 1884 max 1825 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 7430
|
|
Ave neighs/atom = 9.2875
|
|
Neighbor list builds = 29
|
|
Dangerous builds = 0
|