forked from lijiext/lammps
354 lines
20 KiB
Groff
354 lines
20 KiB
Groff
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LAMMPS (18 Feb 2013)
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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 500 dump.min
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#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 1 pad 4
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thermo 100
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run 1000
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Memory usage per processor = 2.06116 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 0.0670121 on 4 procs for 1000 steps with 800 atoms
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Pair time (%) = 0.0326686 (48.7503)
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Neigh time (%) = 0.0121983 (18.2032)
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Comm time (%) = 0.0145113 (21.6547)
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Outpt time (%) = 0.000176668 (0.263636)
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Other time (%) = 0.0074572 (11.1281)
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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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thermo 50
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minimize 1.0e-6 0.001 1000 10000
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Memory usage per processor = 2.75239 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 0.102816 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 (%) = 0.06445 (62.685)
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Neigh time (%) = 0.00459725 (4.47135)
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Comm time (%) = 0.0176167 (17.1343)
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Outpt time (%) = 0.0001086 (0.105626)
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Other time (%) = 0.0160431 (15.6037)
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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 = 2.75239 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 -2.8966088 -0.28118754 -0.15988163 0.042020855
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1550 0 -2.8967125 0.036820191 0.27480302 0.04324269
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1600 0 -2.8931249 0.36718787 0.74943653 0.044424741
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1650 0 -2.8858731 0.69688815 1.2623711 0.044835267
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1700 0 -2.8755822 0.98073679 1.7977638 0.043907813
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1750 0 -2.8722618 0.99796906 1.9978937 0.040932086
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1800 0 -2.8731203 0.9972851 1.9960832 0.039723601
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1850 0 -2.8733692 1.0063823 2.0084146 0.038402341
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1900 0 -2.8747209 0.98521911 1.9798435 0.03629572
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1950 0 -2.874625 1.0055823 2.0075042 0.034193545
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2000 0 -2.8752902 0.99350208 1.9911933 0.03326557
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2050 0 -2.8752769 1.0018946 2.0024682 0.03231859
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2100 0 -2.8758319 0.99169935 1.9887983 0.031437471
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2150 0 -2.8761892 0.99301192 1.9906401 0.029831022
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2200 0 -2.8765018 0.99825416 1.9982587 0.027754052
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2250 0 -2.8768461 0.99326761 1.9910275 0.027115046
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2300 0 -2.8767423 1.0035487 2.0046857 0.026126393
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2350 0 -2.8770655 0.99795811 1.9973107 0.025614851
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2400 0 -2.877445 0.99163396 1.9870033 0.025156704
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2450 0 -2.8774865 0.99148327 1.9905808 0.024719242
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2500 0 -2.8775546 0.9950178 1.9915017 0.024486868
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2550 0 -2.877691 0.9916018 1.9905624 0.02421693
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2600 0 -2.8777627 0.99470414 1.9910618 0.023930399
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2650 0 -2.8778782 0.99170595 1.9907118 0.023475253
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2700 0 -2.877945 0.99480447 1.9913566 0.023271004
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2750 0 -2.8780803 0.99164504 1.9902596 0.023000125
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2800 0 -2.8781378 0.99501379 1.9915144 0.022773904
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2850 0 -2.8782474 0.99219164 1.9915607 0.022481218
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2900 0 -2.8783151 0.99550644 1.9921431 0.022359954
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2950 0 -2.8784484 0.99224048 1.9913612 0.022193155
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3000 0 -2.8785175 0.99532849 1.9920577 0.021941569
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3050 0 -2.8786568 0.99222235 1.9910476 0.021737518
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3100 0 -2.8787309 0.99525548 1.9920127 0.021688272
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3150 0 -2.8788689 0.99228052 1.9913905 0.021446146
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3200 0 -2.8789303 0.99616583 1.992901 0.021394358
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3250 0 -2.8790946 0.99232091 1.9915574 0.02118161
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3300 0 -2.8791847 0.99541221 1.9921056 0.021194771
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3350 0 -2.8793341 0.9922686 1.9915267 0.021013055
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3400 0 -2.8794452 0.99516725 1.9917199 0.021036976
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3450 0 -2.8795969 0.99227386 1.9913259 0.021052828
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3500 0 -2.8797075 0.99538375 1.9920724 0.02124209
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3550 0 -2.8798796 0.99230271 1.9914458 0.021226686
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3600 0 -2.8800015 0.99546439 1.9922124 0.02149345
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3650 0 -2.880188 0.99227706 1.9913914 0.021617113
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3700 0 -2.880312 0.99546322 1.9922772 0.021954501
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3750 0 -2.8805126 0.99224941 1.991302 0.02213367
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3800 0 -2.8806831 0.99459806 1.9906732 0.022675671
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3850 0 -2.8808636 0.9921438 1.9909899 0.022992462
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3900 0 -2.8810051 0.99533223 1.9921709 0.023485422
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3950 0 -2.881225 0.99232174 1.9914377 0.023944603
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4000 0 -2.8813892 0.99554805 1.992182 0.024545033
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4050 0 -2.8816257 0.99218933 1.9910408 0.025105298
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4100 0 -2.8817867 0.99546861 1.9923568 0.025863634
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4150 0 -2.8820302 0.99242518 1.9914814 0.026365444
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4200 0 -2.8822192 0.99526027 1.9919315 0.027062527
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4250 0 -2.8824692 0.99223247 1.9913085 0.027610787
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4300 0 -2.8826625 0.99537467 1.9921185 0.028217161
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4350 0 -2.882922 0.99239179 1.9914342 0.028679998
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4400 0 -2.8831241 0.99556357 1.9922663 0.029235596
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4450 0 -2.8833989 0.9921938 1.9912448 0.029596184
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4500 0 -2.8836067 0.99557381 1.9922188 0.030181
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4550 0 -2.8838874 0.99214405 1.9912047 0.030371361
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4600 0 -2.8840891 0.99568228 1.9925689 0.030873328
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4650 0 -2.8843766 0.99222214 1.991537 0.031107839
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4700 0 -2.8846039 0.99540851 1.9920535 0.031397701
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4750 0 -2.8849039 0.99221886 1.9907361 0.031483457
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4800 0 -2.8851163 0.99551704 1.9923517 0.031579764
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4850 0 -2.8854144 0.99225442 1.9913169 0.031526446
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4900 0 -2.8856452 0.99550052 1.9922005 0.031417289
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4950 0 -2.8859485 0.99210587 1.9910919 0.03118115
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5000 0 -2.8861801 0.99535546 1.9921671 0.030985542
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5050 0 -2.8864881 0.99209875 1.9911885 0.030438838
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5100 0 -2.8867336 0.99520939 1.9919538 0.029911151
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5150 0 -2.8870413 0.99225176 1.9913023 0.029087623
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5200 0 -2.8873039 0.99488953 1.9914722 0.0283991
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5250 0 -2.8876062 0.99228521 1.991158 0.027574033
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5300 0 -2.8878541 0.99556088 1.9922986 0.026813081
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5350 0 -2.8881769 0.99220208 1.9912481 0.025847812
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5400 0 -2.8884304 0.99556208 1.9922152 0.02492658
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5450 0 -2.8887574 0.99219343 1.9912168 0.023790678
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5500 0 -2.8890085 0.99566139 1.9925529 0.022691755
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5550 0 -2.8893435 0.99223125 1.9912108 0.021332027
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5600 0 -2.8895985 0.99555806 1.9925205 0.019969308
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5650 0 -2.8899325 0.99238332 1.9915515 0.018334611
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5700 0 -2.8902024 0.9950743 1.9920344 0.016688965
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5750 0 -2.8905116 0.99266165 1.9920244 0.014675128
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5800 0 -2.8907908 0.99538343 1.9922424 0.012898355
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5850 0 -2.8911238 0.99274659 1.9916141 0.010718854
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5900 0 -2.891395 0.99586743 1.992946 0.0084079793
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5950 0 -2.8917377 0.99323184 1.9923269 0.0058847015
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6000 0 -2.8920318 0.99618703 1.9931886 0.0031743443
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6050 0 -2.8924173 0.99312644 1.9919607 0.00036370652
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6100 0 -2.8927403 0.99609392 1.9932028 -0.0023282997
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6150 0 -2.8931582 0.99334969 1.9924865 -0.0052253296
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6200 0 -2.8931737 1.0044374 2.0036405 -0.0073374891
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6250 0 -2.8933601 1.0053494 2.0084308 -0.0095543493
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6300 0 -2.8937021 1.0040228 2.0072436 -0.011528379
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6350 0 -2.8941162 1.0040963 2.0067291 -0.014066056
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6400 0 -2.8946376 1.0056964 2.0065238 -0.016998255
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6450 0 -2.8952383 1.002655 2.0052962 -0.019179448
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6500 0 -2.8957747 1.0053824 2.0058467 -0.020794074
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6550 0 -2.8963468 1.0031095 2.0056915 -0.021771701
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6600 0 -2.8968938 1.0056478 2.0062435 -0.021988194
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6650 0 -2.8976105 1.0027738 2.0056577 -0.022097734
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6700 0 -2.8985813 1.0049044 2.0041091 -0.022978826
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6750 0 -2.8993763 1.0013212 2.0046643 -0.024685401
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6800 0 -2.8999352 0.99348555 1.9941849 -0.024745246
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6850 0 -2.9002761 0.99611648 1.9915352 -0.024953484
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6900 0 -2.9002655 1.0044443 2.0034446 -0.025004427
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6950 0 -2.9006942 1.0038737 2.0062629 -0.024954287
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7000 0 -2.9012609 1.0022744 2.0036566 -0.024819334
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7050 0 -2.9016604 1.0051803 2.0055167 -0.024458964
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7100 0 -2.9021771 1.0033287 2.0059127 -0.024041683
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7150 0 -2.9026446 1.0051909 2.0057434 -0.023513487
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7200 0 -2.9030997 1.003201 2.0057931 -0.022955905
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7250 0 -2.9035001 1.0053534 2.006177 -0.022222879
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7300 0 -2.9039398 1.003141 2.0056512 -0.021526869
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7350 0 -2.9043194 1.0053552 2.0062897 -0.020600969
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7400 0 -2.9047554 1.0029275 2.0053735 -0.019798089
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7450 0 -2.9051394 1.0050723 2.0057785 -0.018810517
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7500 0 -2.9055639 1.0030839 2.0056435 -0.018085221
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7550 0 -2.9059506 1.00542 2.006424 -0.01743443
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7600 0 -2.906389 1.0034617 2.0060075 -0.017038562
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7650 0 -2.9068088 1.0052048 2.0059319 -0.01659861
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7700 0 -2.907256 1.0032841 2.0057462 -0.016390423
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7750 0 -2.9076758 1.0050008 2.0056173 -0.01606256
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7800 0 -2.9081063 1.0033321 2.0058403 -0.016036071
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7850 0 -2.9085325 1.0050458 2.0057159 -0.015738035
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7900 0 -2.9089602 1.0033725 2.0057939 -0.015561818
|
||
|
|
7950 0 -2.9093746 1.00496 2.0055106 -0.015498031
|
||
|
|
8000 0 -2.9097997 1.0034291 2.0058947 -0.015471401
|
||
|
|
8050 0 -2.9102208 1.0049791 2.0055274 -0.015258479
|
||
|
|
8100 0 -2.9106489 1.0035304 2.0060557 -0.015178684
|
||
|
|
8150 0 -2.9110829 1.0052492 2.0060114 -0.014964657
|
||
|
|
8200 0 -2.9115393 1.0037164 2.006322 -0.014718896
|
||
|
|
8250 0 -2.9120088 1.0051472 2.0058765 -0.014430597
|
||
|
|
8300 0 -2.912515 1.0035172 2.0062174 -0.014197457
|
||
|
|
8350 0 -2.9130749 1.0054557 2.0059921 -0.013814584
|
||
|
|
8400 0 -2.9137199 1.0035594 2.0063641 -0.013128137
|
||
|
|
8450 0 -2.914514 1.0053008 2.0055891 -0.012076819
|
||
|
|
8500 0 -2.9153923 1.0020887 2.0048249 -0.010873863
|
||
|
|
8550 0 -2.9161681 1.005124 2.0041437 -0.009983199
|
||
|
|
8600 0 -2.9166232 1.0035103 2.0031583 -0.0098656588
|
||
|
|
8650 0 -2.9168935 1.0017735 2.0032739 -0.010137246
|
||
|
|
8700 0 -2.9176075 0.99350983 1.9942491 -0.010568888
|
||
|
|
8750 0 -2.9176655 1.0037509 2.0042507 -0.010929755
|
||
|
|
8800 0 -2.9180335 1.0034837 2.0006008 -0.011388
|
||
|
|
8850 0 -2.9184726 0.99722599 1.9972524 -0.012308771
|
||
|
|
8900 0 -2.9185896 1.0070137 2.0062244 -0.012981266
|
||
|
|
8950 0 -2.9189395 0.99775846 2.0046927 -0.013843916
|
||
|
|
9000 0 -2.9194348 0.99994718 1.9961545 -0.01430817
|
||
|
|
9050 0 -2.9199623 0.99913876 1.9945451 -0.015066366
|
||
|
|
9100 0 -2.9200915 1.0053667 2.0015458 -0.015628169
|
||
|
|
9150 0 -2.9203602 1.0029844 1.9981877 -0.015943776
|
||
|
|
9200 0 -2.9204472 1.007234 2.0012475 -0.01621898
|
||
|
|
9250 0 -2.9207559 1.0000323 1.9994854 -0.01673357
|
||
|
|
9300 0 -2.9208476 1.0070892 2.004772 -0.016969206
|
||
|
|
9350 0 -2.9212065 0.9954353 2.002531 -0.017293607
|
||
|
|
9400 0 -2.9213536 1.011464 1.9987715 -0.016468707
|
||
|
|
9450 0 -2.9216568 1.0004584 1.992812 -0.016331783
|
||
|
|
9500 0 -2.9215087 1.0030182 2.006723 -0.016328481
|
||
|
|
9550 0 -2.9218914 1.0097858 1.9978241 -0.01513886
|
||
|
|
9600 0 -2.9221223 1.0064187 1.9937476 -0.014411434
|
||
|
|
9650 0 -2.9224212 1.0060439 1.9885122 -0.013032442
|
||
|
|
9700 0 -2.9220952 1.00799 2.0115738 -0.012619136
|
||
|
|
9750 0 -2.9226088 0.99323702 1.9948387 -0.011548183
|
||
|
|
9800 0 -2.9225553 0.99626951 2.0047326 -0.010162452
|
||
|
|
9850 0 -2.9227332 1.006235 2.0036748 -0.0075392887
|
||
|
|
9900 0 -2.9232122 0.98911031 1.9917417 -0.0055326528
|
||
|
|
9950 0 -2.9231491 0.99681615 1.9994126 -0.0037310254
|
||
|
|
10000 0 -2.9235123 0.9884299 1.9875481 -0.0021912307
|
||
|
|
10050 0 -2.9237223 0.9999364 1.9825867 0.00099300384
|
||
|
|
10100 0 -2.9235973 0.99000996 1.9970993 0.0021504958
|
||
|
|
10150 0 -2.9233485 1.0077913 2.0121611 0.004525478
|
||
|
|
10200 0 -2.9236768 1.0032927 2.0035362 0.007071254
|
||
|
|
10250 0 -2.9238478 1.0002834 2.003131 0.0096263035
|
||
|
|
10300 0 -2.9240364 0.99131539 2.0026965 0.011952105
|
||
|
|
10350 0 -2.9242833 0.99641849 1.9947521 0.014575055
|
||
|
|
10400 0 -2.9244439 0.99508819 1.9965681 0.018000688
|
||
|
|
10450 0 -2.9243187 1.0124534 2.0090192 0.021804357
|
||
|
|
10500 0 -2.9246558 0.99263574 2.0030149 0.023531827
|
||
|
|
10550 0 -2.9250009 0.99916756 1.9950546 0.027624091
|
||
|
|
10600 0 -2.9248637 1.0079577 2.0069131 0.02964918
|
||
|
|
10650 0 -2.9253535 1.0010931 1.994458 0.032931815
|
||
|
|
10700 0 -2.925576 0.99564043 1.9973125 0.03610588
|
||
|
|
10750 0 -2.9255597 1.0108614 2.0075111 0.0396819
|
||
|
|
10800 0 -2.9261759 0.9865698 1.9969888 0.0427848
|
||
|
|
10850 0 -2.9265088 0.99539121 1.9933442 0.046588103
|
||
|
|
10900 0 -2.9270268 0.9946174 1.9930678 0.052105624
|
||
|
|
10950 0 -2.9270626 1.0042522 2.0070013 0.055801296
|
||
|
|
11000 0 -2.9274337 1.0073265 2.0057225 0.059701269
|
||
|
|
11050 0 -2.927977 0.99674096 1.9951088 0.062406122
|
||
|
|
11100 0 -2.9280496 1.0088979 2.0105292 0.066470787
|
||
|
|
11150 0 -2.928782 0.99018003 1.990749 0.068640734
|
||
|
|
11200 0 -2.9290447 0.99949136 2.0055469 0.073700453
|
||
|
|
11250 0 -2.9297585 1.0015608 1.9941199 0.078090219
|
||
|
|
11300 0 -2.929934 1.0057572 2.0034521 0.080757029
|
||
|
|
11350 0 -2.9305123 0.99951982 1.9941245 0.083214206
|
||
|
|
11365 0 -2.9302543 1.0058576 2.0105109 0.083648804
|
||
|
|
Loop time of 1.04051 on 4 procs for 10000 steps with 800 atoms
|
||
|
|
|
||
|
|
Minimization stats:
|
||
|
|
Stopping criterion = max iterations
|
||
|
|
Energy initial, next-to-last, final =
|
||
|
|
-2.8790759758 -2.93081588364 -2.93025426371
|
||
|
|
Force two-norm initial, final = 3556.23 12.2587
|
||
|
|
Force max component initial, final = 2979.1 9.18102
|
||
|
|
Final line search alpha, max atom move = 2.99243e-05 0.000274736
|
||
|
|
Iterations, force evaluations = 10000 10062
|
||
|
|
|
||
|
|
Pair time (%) = 0.499169 (47.9735)
|
||
|
|
Neigh time (%) = 0.00172853 (0.166124)
|
||
|
|
Comm time (%) = 0.124863 (12.0002)
|
||
|
|
Outpt time (%) = 0.00372344 (0.357848)
|
||
|
|
Other time (%) = 0.411025 (39.5023)
|
||
|
|
|
||
|
|
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: 1857.25 ave 1884 max 1824 min
|
||
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||
|
|
|
||
|
|
Total # of neighbors = 7429
|
||
|
|
Ave neighs/atom = 9.28625
|
||
|
|
Neighbor list builds = 29
|
||
|
|
Dangerous builds = 0
|