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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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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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 = 2.06282 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 -0.85213741 0 2.532518 15.162759
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700 3.2123662 -0.67642106 0 2.5319297 16.310578
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800 3.3016847 -0.76574936 0 2.5318082 15.639067
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900 3.463125 -0.92707601 0 2.5317201 14.770608
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1000 3.3134849 -0.7783474 0 2.5309957 15.658702
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Loop time of 0.202823 on 1 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.12714 (62.6852)
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Neigh time (%) = 0.0455041 (22.4354)
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Comm time (%) = 0.0052371 (2.58211)
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Outpt time (%) = 0.00616384 (3.03902)
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Other time (%) = 0.0187778 (9.25825)
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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: 316 ave 316 max 316 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7747 ave 7747 max 7747 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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 = 2.74947 Mbytes
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Step Temp E_pair E_mol TotEng Press
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1000 0 -0.7783474 0 -0.7783474 12.864955
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1050 0 -2.808351 0 -2.808351 -1.0603061
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1100 0 -2.8586611 0 -2.8586611 -1.1879061
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1150 0 -2.8712625 0 -2.8712625 -1.1887742
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1200 0 -2.8785429 0 -2.8785429 -1.205366
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1250 0 -2.8832131 0 -2.8832131 -1.1782352
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1300 0 -2.8882533 0 -2.8882533 -1.1613481
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1350 0 -2.8953262 0 -2.8953262 -1.19461
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1365 0 -2.895477 0 -2.895477 -1.1948596
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Loop time of 0.286365 on 1 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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-0.778347402608 -2.89547454669 -2.89547702741
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Force two-norm initial, final = 1921.37 0.684479
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Force max component initial, final = 298.456 0.229696
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Final line search alpha, max atom move = 0.00501944 0.00115295
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Iterations, force evaluations = 365 1305
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Pair time (%) = 0.231558 (80.861)
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Neigh time (%) = 0.018275 (6.38172)
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Comm time (%) = 0.00431538 (1.50695)
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Outpt time (%) = 0.00861835 (3.00957)
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Other time (%) = 0.0235987 (8.24077)
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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: 319 ave 319 max 319 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7040 ave 7040 max 7040 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 7040
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Ave neighs/atom = 8.8
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Neighbor list builds = 83
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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 = 2.74947 Mbytes
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Step Temp PotEng Pxx Pyy Pxy
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1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696
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1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612
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1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612
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1500 0 -2.9156371 -0.43928981 -0.16010757 0.0035245948
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1550 0 -2.9163428 -0.10594305 0.28509585 0.0032633165
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1600 0 -2.9130905 0.24756873 0.77173179 0.0031641803
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1650 0 -2.9057825 0.61404479 1.3012733 0.0027648207
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1700 0 -2.89482 0.95908927 1.8613816 0.0019393979
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1750 0 -2.8933049 0.99529993 1.9941577 0.0021678943
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1800 0 -2.8939511 1.0012795 2.0015661 0.0031356568
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1850 0 -2.8950515 0.9885657 1.9848225 0.0042714138
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1900 0 -2.8955548 1.0043227 2.0056317 0.0057590594
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1950 0 -2.8962734 1.0022958 2.003091 0.0067349808
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2000 0 -2.8971275 0.9931408 1.9913265 0.0073647859
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2050 0 -2.8974953 0.99305637 1.98895 0.0076449594
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2100 0 -2.897625 0.99141237 1.9951979 0.0076099706
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2150 0 -2.8978589 0.99614462 1.9926458 0.0077325835
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2200 0 -2.8981266 0.99176161 1.9904497 0.0077484915
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2250 0 -2.8982497 0.99558977 1.9926392 0.0077121837
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2300 0 -2.8985369 0.99066798 1.9882943 0.0076202125
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2350 0 -2.8986352 0.9942664 1.9906635 0.0072762859
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2400 0 -2.8988022 0.99146069 1.9908564 0.0070241888
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2450 0 -2.8989158 0.99516649 1.9915587 0.0068829039
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2500 0 -2.8990911 0.9915646 1.9907668 0.0066581668
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2550 0 -2.8991871 0.99532047 1.9918817 0.006382668
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2600 0 -2.8993486 0.99183872 1.9914592 0.0060681416
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2650 0 -2.899448 0.99547541 1.9920191 0.0058402105
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2700 0 -2.8996068 0.99193191 1.9912528 0.0055426972
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2750 0 -2.8996874 0.99546923 1.9921572 0.0050653671
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2800 0 -2.8998406 0.99197237 1.9913804 0.0046697215
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2850 0 -2.8999222 0.99559066 1.992314 0.0042365844
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2900 0 -2.9000779 0.99222254 1.9916219 0.0038259745
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2950 0 -2.9001638 0.99571698 1.9924536 0.003472226
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3000 0 -2.9003157 0.99232832 1.9918649 0.003058491
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3050 0 -2.9004128 0.99559345 1.9924259 0.0028157008
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3100 0 -2.9005359 0.99256602 1.9929372 0.0025313906
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3150 0 -2.900648 0.99621425 1.9929077 0.0022715594
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3200 0 -2.900821 0.99255795 1.9919287 0.0019588961
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3250 0 -2.9009336 0.99564849 1.9925536 0.0017431269
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3300 0 -2.9010948 0.99272999 1.9924543 0.0015162674
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3350 0 -2.9012292 0.9956649 1.9926704 0.0015289566
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3400 0 -2.9014175 0.99281944 1.9922749 0.0014151321
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3450 0 -2.9015604 0.99612848 1.9930717 0.0014874993
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3500 0 -2.9017768 0.99283735 1.9924579 0.001562883
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3550 0 -2.9019617 0.99567844 1.9926026 0.0017342061
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3600 0 -2.902198 0.99282006 1.9921791 0.0019547622
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3650 0 -2.9023908 0.99608265 1.9931926 0.002215163
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3700 0 -2.9026678 0.99286877 1.9923654 0.0024753338
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3750 0 -2.9028992 0.99600861 1.9930144 0.0028529718
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3800 0 -2.9032155 0.99257097 1.9910651 0.0032303558
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3850 0 -2.9034183 0.99620478 1.9935804 0.0036325923
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3900 0 -2.9037443 0.99287324 1.9924736 0.0040585391
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3950 0 -2.904025 0.9958276 1.9929886 0.0045308105
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4000 0 -2.9043638 0.99280556 1.9924234 0.0049859237
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4050 0 -2.9046617 0.99582527 1.9929274 0.0055129234
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4100 0 -2.9050302 0.9926886 1.9920078 0.0059846996
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4150 0 -2.9053294 0.9961847 1.9933666 0.0066656521
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4200 0 -2.9057229 0.99281574 1.9923661 0.0073779251
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4250 0 -2.9060488 0.99589526 1.9932547 0.0081443757
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4300 0 -2.9064542 0.99285449 1.9923723 0.0089062547
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4350 0 -2.9068054 0.9960413 1.9933722 0.010078361
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4400 0 -2.9072435 0.99291584 1.9923151 0.011483392
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4450 0 -2.9076347 0.99613857 1.9936336 0.013242664
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4500 0 -2.9081171 0.99298997 1.9930253 0.01529874
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4550 0 -2.9085768 0.99623069 1.9935791 0.018049067
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4600 0 -2.9091216 0.99323445 1.9926588 0.021167236
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4650 0 -2.9096005 0.99592923 1.9929534 0.024673039
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4700 0 -2.9100899 0.99317072 1.9926721 0.027966732
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4750 0 -2.9105316 0.99566334 1.9927923 0.031385416
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4800 0 -2.9109846 0.9931913 1.9929214 0.034620897
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4850 0 -2.9114035 0.99565744 1.9930947 0.03790758
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4900 0 -2.9118616 0.993285 1.9931759 0.041031177
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4950 0 -2.9123267 0.99606745 1.9935959 0.044729933
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5000 0 -2.9127996 0.9990062 1.9957078 0.049138935
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5050 0 -2.9132115 0.99978484 1.9924929 0.052329472
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5100 0 -2.9133625 1.0024495 2.0024917 0.055574393
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5150 0 -2.9138916 0.99874483 1.9956823 0.058956101
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5200 0 -2.9142948 0.99375881 1.9911174 0.061331164
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5250 0 -2.9148611 0.99363549 1.996526 0.065995974
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5300 0 -2.9149835 1.0020569 2.0021942 0.067663045
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5350 0 -2.9156095 0.998859 1.9959547 0.069858837
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5400 0 -2.9160052 1.005639 2.0021373 0.071715223
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5450 0 -2.9164495 0.99706096 1.9922081 0.071941888
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5500 0 -2.9163204 1.0090495 2.0080766 0.072399968
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5550 0 -2.9168919 0.99651099 1.9996067 0.072534064
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5600 0 -2.9175462 0.99659763 1.9966921 0.072957779
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5650 0 -2.9179285 0.99738806 1.998678 0.073220148
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5700 0 -2.918451 0.99461628 1.995391 0.073118338
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5750 0 -2.9189092 0.99499165 1.9980806 0.073042328
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5800 0 -2.9194799 0.99624278 1.9937132 0.07304114
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5850 0 -2.9198635 0.99577891 1.9980989 0.072620138
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5900 0 -2.9203934 0.99891965 1.9928659 0.072366
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5950 0 -2.9209722 0.99340181 1.9923689 0.071641881
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6000 0 -2.9214463 0.99457938 1.9912102 0.071016324
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6050 0 -2.9220308 1.0008602 1.9970241 0.070278563
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6100 0 -2.9226893 0.99792151 1.9932307 0.06943713
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6150 0 -2.9235098 0.99227063 1.9897419 0.068465698
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6200 0 -2.9237506 1.0038087 2.0025404 0.068249883
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6250 0 -2.9244281 1.0005718 2.0021021 0.067990601
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6300 0 -2.9249697 1.0062933 2.0090234 0.068250892
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6350 0 -2.9257154 1.0030034 2.0036477 0.068940394
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6400 0 -2.9262715 1.0050738 2.0055581 0.070006764
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6450 0 -2.9269133 1.0047577 2.0044087 0.071788673
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6500 0 -2.9273289 1.0033446 2.0072672 0.073499832
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6550 0 -2.9283266 1.0076677 2.0030225 0.077667056
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6600 0 -2.9287195 1.0030896 1.9975323 0.078905039
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6650 0 -2.9290562 0.99432984 1.9996725 0.080216144
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6700 0 -2.9290598 1.0104194 2.008212 0.081793986
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6750 0 -2.9294974 0.99403196 2.00267 0.082537245
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6800 0 -2.9300151 1.005569 2.0036333 0.085755451
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6850 0 -2.9306019 0.99370379 1.9890889 0.086730188
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6900 0 -2.9308139 0.99041002 1.9921336 0.08778407
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6950 0 -2.9309773 0.99599112 1.9922988 0.08894069
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7000 0 -2.9311928 0.99338451 1.9951543 0.090125744
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7050 0 -2.9313893 0.9958889 1.9993482 0.091686979
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7100 0 -2.9313303 1.00816 2.0100033 0.093067025
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7150 0 -2.9317699 1.0047236 1.997872 0.09423765
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7200 0 -2.9321227 0.9975045 1.9946848 0.095521143
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7250 0 -2.9323823 0.98848428 1.9928746 0.096368983
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7300 0 -2.9322751 1.0015163 2.004104 0.097830982
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7350 0 -2.9326179 0.99601059 1.9965114 0.098806079
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7400 0 -2.9326943 1.0052615 2.0013723 0.10039937
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7450 0 -2.9329323 1.0012091 2.001249 0.10169285
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7500 0 -2.933212 1.0036193 1.9987958 0.10340044
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7550 0 -2.9336561 0.99284287 1.9967039 0.10526363
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7600 0 -2.9339919 1.0037499 2.0078067 0.10921457
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7650 0 -2.9348858 0.99864397 1.9937474 0.11311047
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7700 0 -2.9351291 1.0004878 2.0038588 0.11587001
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7750 0 -2.9354359 1.0037756 2.0057263 0.1182476
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7800 0 -2.9357784 1.0044561 2.0038243 0.12009711
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7850 0 -2.9360208 1.0065102 2.0058248 0.12185984
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7900 0 -2.9363878 1.0030446 2.0047489 0.12359256
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7950 0 -2.936912 1.0011868 2.0015998 0.12594296
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8000 0 -2.9374852 0.99365742 1.9935081 0.12745547
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8050 0 -2.9378124 0.99341101 1.9923754 0.12864518
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8100 0 -2.9381419 0.99415804 1.9938563 0.1300876
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8150 0 -2.938484 0.99660796 1.9931718 0.13139602
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8200 0 -2.9387718 0.99901598 1.9954096 0.13237231
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8250 0 -2.9390715 0.99505194 1.996006 0.13307938
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8300 0 -2.939423 0.99385933 1.9956476 0.13395986
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8350 0 -2.9397799 0.99480714 1.9917444 0.13496967
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8400 0 -2.9401728 0.99282971 1.9926565 0.13599307
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8450 0 -2.9404807 0.99773074 1.9927352 0.13715329
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8500 0 -2.9408624 0.99302383 1.9923586 0.13797646
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8550 0 -2.9412431 0.99552116 1.9926935 0.13916828
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8600 0 -2.9415984 0.99318371 1.99432 0.13996321
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8650 0 -2.9420325 0.99392787 1.9914978 0.14111571
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8700 0 -2.9423194 0.99346973 1.9931288 0.14199262
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8750 0 -2.9426423 0.99354643 1.9934267 0.14292686
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8800 0 -2.9429109 0.99340612 1.9946868 0.14374725
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8850 0 -2.943365 0.99056338 1.9888312 0.14479857
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8900 0 -2.9436688 0.99589617 1.9932265 0.14623597
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8950 0 -2.9442012 0.99350323 1.9930137 0.14787782
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9000 0 -2.9448056 0.99605027 1.9935613 0.15036262
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9050 0 -2.9457 0.9937002 1.9933526 0.15430149
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9100 0 -2.9461435 0.99743873 1.9955187 0.15685614
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9150 0 -2.9466789 0.99777376 1.9920466 0.1591211
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9200 0 -2.9469111 0.99313958 1.9943908 0.16003968
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9250 0 -2.9469552 1.0056783 2.0016512 0.16137227
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9300 0 -2.9472939 1.0017975 1.9989921 0.16215333
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9350 0 -2.9475134 0.99805495 2.0059438 0.16298775
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9400 0 -2.9477067 1.0051775 2.0062197 0.16391539
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9450 0 -2.9479111 0.99831145 2.0047546 0.16407774
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9500 0 -2.9482447 0.99930603 1.9963738 0.16447053
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9550 0 -2.948327 1.0101585 2.0000122 0.16506399
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9600 0 -2.9488093 0.99066285 1.9949896 0.1644946
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9650 0 -2.9495068 1.0060732 1.998603 0.16487638
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9700 0 -2.9498927 0.99416934 1.993023 0.16431692
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9750 0 -2.9501915 0.99794357 1.9977593 0.16409568
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9800 0 -2.9503301 1.0013601 2.0015327 0.16394552
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9850 0 -2.9509928 0.99540881 1.9906278 0.16340106
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9900 0 -2.9510973 1.0028842 1.9950601 0.16326575
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9950 0 -2.9513759 0.98845981 1.996388 0.16215709
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10000 0 -2.9520177 0.99596367 1.9897363 0.16157811
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10050 0 -2.9522468 0.99679581 2.0001656 0.16070069
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10100 0 -2.9524726 1.0022967 2.0041742 0.16051775
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10150 0 -2.9533965 1.0066965 2.0041661 0.15987033
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10200 0 -2.95372 1.0064187 2.0080976 0.15944129
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10250 0 -2.9542481 1.00212 2.003804 0.15894079
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10300 0 -2.9547387 1.0002364 2.0030264 0.15845404
|
|
10350 0 -2.9550625 1.0023699 2.0048795 0.15811212
|
|
10400 0 -2.9555375 1.0057419 2.0057972 0.15758359
|
|
10450 0 -2.9558283 1.0068905 2.0070409 0.15712094
|
|
10500 0 -2.9564079 1.0054007 2.006672 0.1561737
|
|
10550 0 -2.9570593 1.0026508 2.0042346 0.1552457
|
|
10600 0 -2.9574214 1.0059383 2.0058107 0.15489731
|
|
10650 0 -2.9577546 1.005882 2.0057875 0.15467861
|
|
10700 0 -2.9581171 1.0052836 2.0050208 0.15448129
|
|
10750 0 -2.9584536 1.0060913 2.0077875 0.1542476
|
|
10800 0 -2.9588969 1.0015916 2.0047995 0.15397106
|
|
10850 0 -2.9593001 1.0001643 2.0022744 0.15384155
|
|
10900 0 -2.9596522 1.0060791 2.0077143 0.15364284
|
|
10950 0 -2.9601255 1.0049537 2.0052504 0.15341378
|
|
11000 0 -2.9604759 1.0054856 2.0067028 0.15320131
|
|
11050 0 -2.9610382 1.0052597 2.0063512 0.15273334
|
|
11100 0 -2.9618788 1.0029076 2.0053227 0.15159317
|
|
11150 0 -2.9623432 1.0053897 2.0059129 0.1505748
|
|
11200 0 -2.9628034 1.0059443 2.0077882 0.14932624
|
|
11250 0 -2.9633145 1.0049694 2.0084286 0.14765038
|
|
11300 0 -2.9639729 0.99732434 1.9995257 0.145922
|
|
11350 0 -2.964303 1.0049486 2.000248 0.14460607
|
|
11365 0 -2.9643087 1.0049729 2.0053533 0.14403899
|
|
Loop time of 2.83502 on 1 procs for 10000 steps with 800 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max iterations
|
|
Energy initial, next-to-last, final =
|
|
-2.89547702741 -2.96460328213 -2.96430868154
|
|
Force two-norm initial, final = 3665.97 9.17614
|
|
Force max component initial, final = 2998.7 4.66725
|
|
Final line search alpha, max atom move = 3.63787e-05 0.000169788
|
|
Iterations, force evaluations = 10000 10013
|
|
|
|
Pair time (%) = 1.92875 (68.033)
|
|
Neigh time (%) = 0.00763345 (0.269255)
|
|
Comm time (%) = 0.0281737 (0.993773)
|
|
Outpt time (%) = 0.247626 (8.73452)
|
|
Other time (%) = 0.622838 (21.9694)
|
|
|
|
Nlocal: 800 ave 800 max 800 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 329 ave 329 max 329 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 7348 ave 7348 max 7348 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 7348
|
|
Ave neighs/atom = 9.185
|
|
Neighbor list builds = 34
|
|
Dangerous builds = 0
|