1091 lines
94 KiB
Groff
1091 lines
94 KiB
Groff
LAMMPS (30 Jul 2021)
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units lj
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dimension 3
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boundary m m m
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atom_style sphere/bpm
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special_bonds lj 0.0 1.0 1.0 coul 1.0 1.0 1.0
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newton on off
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comm_modify vel yes cutoff 3.3
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region box block -15 15 -15 15 0 60.0
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create_box 1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50
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Created orthogonal box = (-15.000000 -15.000000 0.0000000) to (15.000000 15.000000 60.000000)
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1 by 1 by 1 MPI processor grid
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molecule my_mol "rect.mol"
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Read molecule template my_mol:
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1 molecules
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63 atoms with max type 1
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297 bonds with max type 1
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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region wall_cyl cylinder z 0.0 0.0 10.0 EDGE EDGE side in
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region dropzone cylinder z 0.0 0.0 10.0 40.0 50.0 side in
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pair_style gran/hertz/history 1.0 NULL 0.5 NULL 0.1 1
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bond_style bpm/rotational
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pair_coeff 1 1
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bond_coeff 1 1.0 0.2 0.01 0.01 2.0 0.4 0.02 0.02 0.2 0.04 0.002 0.002
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compute nbond all nbond/atom
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compute tbond all reduce sum c_nbond
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compute_modify thermo_temp dynamic/dof yes
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fix 1 all wall/gran hertz/history 1.0 NULL 0.5 NULL 0.1 1 zplane 0.0 NULL
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fix 2 all wall/gran/region hertz/history 1.0 NULL 0.5 NULL 0.1 1 region wall_cyl
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fix 3 all gravity 1e-4 vector 0 0 -1
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fix 4 all deposit 40 0 1500 712511343 mol my_mol region dropzone near 2.0 vz -0.05 -0.05
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fix 5 all nve/sphere/bpm
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fix 6 all update/special/bonds
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timestep 0.05
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thermo_style custom step ke pe pxx pyy pzz c_tbond
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thermo 100
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dump 1 all custom 500 atomDump id radius x y z c_nbond mol
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run 100000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.3
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ghost atom cutoff = 3.3
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binsize = 0.65, bins = 47 47 93
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gran/hertz/history, perpetual
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attributes: half, newton on, size, history
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pair build: half/size/bin/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 7.510 | 7.510 | 7.510 Mbytes
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Step KinEng PotEng Pxx Pyy Pzz c_tbond
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0 -0 0 0 0 0 0
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100 0.0018350004 -4.7142847 -1.4952358e-05 -1.3419249e-05 -1.2232534e-06 9.4285714
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200 0.0026448865 -4.7142836 2.4009175e-06 3.4985286e-06 4.4774541e-06 9.4285714
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300 0.0037671165 -4.71428 7.7868315e-06 4.3344542e-06 5.2003707e-06 9.4285714
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400 0.0060866155 -4.7142466 -2.6407137e-05 -4.6012096e-06 -7.2652236e-06 9.4285714
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500 0.0074581085 -4.7142677 2.91441e-05 2.1596938e-05 1.7547302e-05 9.4285714
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600 0.0078583344 -4.7142826 -1.5003346e-06 1.4512508e-05 2.9703819e-06 9.4285714
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700 0.0075360513 -4.7142727 -2.5876771e-06 1.2941955e-05 1.8800678e-06 9.4285714
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800 0.0073708697 -4.7142811 2.342014e-05 1.3677972e-05 1.7951529e-05 9.4285714
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900 0.0075293135 -4.7142781 -1.0363878e-05 1.3616086e-05 -4.4997782e-06 9.4285714
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1000 0.0075664914 -4.7142805 9.7952433e-06 1.4238252e-05 1.0500218e-05 9.4285714
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1100 0.0075487959 -4.7142816 1.3144826e-05 1.4347122e-05 1.3503414e-05 9.4285714
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1200 0.0075161044 -4.714269 -5.7314502e-06 9.4758079e-06 -3.9561706e-06 9.4285714
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1300 0.0075736256 -4.7142839 1.1243108e-05 1.7774357e-05 1.3346305e-05 9.4285714
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1400 0.0076065814 -4.7142688 6.0289115e-06 1.4598083e-05 8.0109348e-06 9.4285714
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1500 0.0075850039 -4.7142836 9.8106843e-07 7.3175578e-06 1.3244496e-06 9.4285714
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1600 0.0059673005 -4.7142772 5.4481504e-06 2.0461455e-05 1.0148563e-05 9.4285714
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1700 0.008060977 -4.7142767 2.9012609e-06 2.2950155e-05 1.3486974e-06 9.4285714
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1800 0.0087747918 -4.7142819 7.4904656e-06 3.6100052e-05 1.7017909e-05 9.4285714
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1900 0.0087089259 -4.7142751 8.357802e-06 4.0019544e-05 1.680366e-05 9.4285714
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2000 0.0087016626 -4.7142836 6.3761243e-06 2.3991468e-05 6.5215381e-06 9.4285714
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2100 0.008427332 -4.7142785 9.6989453e-06 3.2889581e-05 1.6275771e-05 9.4285714
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2200 0.0083664952 -4.7142818 7.176817e-06 3.0276432e-05 5.9757096e-06 9.4285714
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2300 0.0083480746 -4.7142791 1.0583095e-05 2.448771e-05 1.3325786e-05 9.4285714
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2400 0.0082989793 -4.7142829 1.2568526e-05 3.5256163e-05 1.3898753e-05 9.4285714
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2500 0.0083834043 -4.714283 8.1815532e-06 2.6950039e-05 7.3853891e-06 9.4285714
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2600 0.0084024866 -4.7142832 1.0774493e-05 2.8041987e-05 1.4089582e-05 9.4285714
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2700 0.0083048258 -4.7142846 1.2046208e-05 3.1705653e-05 1.325036e-05 9.4285714
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2800 0.0073772986 -4.7142715 8.6198824e-06 1.9039864e-05 1.1085512e-05 9.4285714
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2900 0.0072860451 -4.7142624 1.1891652e-05 1.8218987e-05 1.3595365e-05 9.4285714
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3000 0.0073542744 -4.7142745 9.9651799e-06 1.6285545e-05 1.2546119e-05 9.4285714
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3100 0.0050337959 -4.7142816 -8.4319836e-06 5.6227207e-06 1.2853509e-05 9.4285714
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3200 0.0046668635 -4.7142709 -1.6368072e-05 -3.17067e-07 9.9751699e-06 9.4285714
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3300 0.0047886997 -4.7142803 2.0946846e-06 8.6138403e-06 1.5568577e-05 9.4285714
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3400 0.0048926937 -4.7142823 1.1568093e-05 1.6320968e-05 1.9143213e-05 9.4285714
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3500 0.0048678488 -4.7142781 1.3448921e-05 1.7493352e-05 1.9488121e-05 9.4285714
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3600 0.0047353657 -4.7142828 1.1700456e-05 1.2677209e-05 1.755821e-05 9.4285714
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3700 0.0045834985 -4.7142758 9.7774984e-06 1.6781792e-05 1.3416903e-05 9.4285714
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3800 0.0045915482 -4.7142684 7.1884339e-06 1.4354611e-05 1.4317569e-05 9.4285714
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3900 0.0048205935 -4.7142818 9.8986884e-06 1.1854311e-05 1.8746075e-05 9.4285714
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4000 0.0049853192 -4.7142848 1.0167455e-05 1.760873e-05 1.6284384e-05 9.4285714
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4100 0.0047076001 -4.7142778 6.2590136e-06 1.4085782e-05 2.0992834e-05 9.4285714
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4200 0.0035992627 -4.7142804 -3.1373644e-05 -2.9347298e-05 9.2692347e-06 9.4285714
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4300 0.0033651005 -4.7142802 -2.3099597e-05 -1.8493562e-05 7.0898163e-06 9.4285714
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4400 0.0034474965 -4.7142725 1.2094981e-05 1.4622497e-05 2.7835335e-05 9.4285714
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4500 0.0035102662 -4.71428 2.1633007e-06 6.2829581e-06 1.5722415e-05 9.4285714
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4600 0.0030538555 -4.7142808 3.1538558e-06 4.2505368e-06 1.8124067e-05 9.4285714
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4700 0.0031841314 -4.7142823 1.2203554e-05 1.1505239e-05 3.6458167e-05 9.4285714
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4800 0.0032104065 -4.7142829 8.6830164e-06 7.7853357e-06 2.7983239e-05 9.4285714
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4900 0.0030545791 -4.7142805 4.4562634e-06 -2.300673e-06 1.8723151e-05 9.4285714
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5000 0.0030341587 -4.7142811 4.1470981e-06 -1.3422263e-05 3.0241014e-05 9.4285714
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5100 0.0031218351 -4.7142847 4.3294152e-06 -1.5226843e-05 3.037912e-05 9.4285714
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5200 0.0031075791 -4.7142824 6.2396634e-06 -1.026582e-06 2.8474574e-05 9.4285714
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5300 0.0030971804 -4.714278 5.7184274e-06 2.7343244e-06 2.1969834e-05 9.4285714
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5400 0.0032655886 -4.714285 6.4600436e-06 6.366647e-06 2.7999963e-05 9.4285714
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5500 0.0033078344 -4.7142841 7.9290988e-06 1.2254361e-05 3.9482333e-05 9.4285714
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5600 0.0032364471 -4.7142798 6.1234404e-06 4.9884485e-06 2.363239e-05 9.4285714
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5700 0.0033181477 -4.7142846 6.386863e-06 7.6799651e-06 2.444522e-05 9.4285714
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5800 0.0033361278 -4.7142841 9.3031619e-06 1.3982741e-05 3.4805953e-05 9.4285714
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5900 0.0033067687 -4.7142831 5.4827276e-06 4.141946e-06 2.7482332e-05 9.4285714
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6000 0.0027689817 -4.7142794 -7.4605788e-06 -8.0999927e-06 1.4793631e-05 9.4285714
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6100 0.0026613204 -4.7142826 -1.2246381e-05 -1.2089415e-05 1.5993189e-05 9.4285714
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6200 0.0026407622 -4.7142625 1.2228456e-05 1.4925079e-05 3.1009041e-05 9.4285714
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6300 0.0025129843 -4.7142773 -1.7041068e-05 -1.0967132e-05 2.3688216e-05 9.4285714
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6400 0.0034367476 -4.7142804 -1.5599931e-05 -2.5715524e-05 1.1133846e-05 9.4285714
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6500 0.0039526936 -4.7142767 1.9551919e-05 1.6372803e-05 2.995376e-05 9.4285714
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6600 0.0039178785 -4.7142686 9.6832405e-06 2.2172442e-05 3.0932177e-05 9.4285714
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6700 0.00381646 -4.714273 -2.7077443e-07 5.6194835e-06 2.0136301e-05 9.4285714
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6800 0.0038317282 -4.7142761 3.1330438e-05 1.9879281e-05 4.1770652e-05 9.4285714
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6900 0.0036860192 -4.7142791 1.3672502e-05 -2.315116e-06 4.0287029e-05 9.4285714
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7000 0.0031397302 -4.7142682 6.1230533e-06 -3.634782e-05 2.0113033e-05 9.4285714
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7100 0.0031062646 -4.7142578 9.7891866e-06 -1.1903464e-05 3.8487858e-05 9.4285714
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7200 0.0035310624 -4.7142779 2.1104359e-05 -1.4279228e-05 5.0866682e-05 9.4285714
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7300 0.0037256457 -4.714283 3.209857e-05 5.3366904e-06 4.9924463e-05 9.4285714
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7400 0.0036183763 -4.714269 -2.9036232e-06 1.8212626e-05 3.5625423e-05 9.4285714
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7500 0.0037194131 -4.714276 3.5400579e-06 6.0425587e-06 3.3391206e-05 9.4285714
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7600 0.0034998963 -4.714285 2.0840607e-05 2.0232103e-05 4.2628317e-05 9.4285714
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7700 0.0034901962 -4.7142769 1.1001749e-05 1.8069835e-05 3.6347915e-05 9.4285714
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7800 0.0036523545 -4.7142779 3.3425415e-06 1.0599205e-05 3.4510975e-05 9.4285714
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7900 0.0040250594 -4.7142817 4.059014e-06 1.8176788e-05 3.2156906e-05 9.4285714
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8000 0.0044512121 -4.7142811 2.8026081e-05 1.583968e-05 3.5880238e-05 9.4285714
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8100 0.0049660908 -4.7142813 2.6616418e-05 1.1210326e-05 3.3793064e-05 9.4285714
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8200 0.0051394397 -4.7142785 2.5104155e-05 -3.9596979e-06 3.722421e-05 9.4285714
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8300 0.0050953458 -4.7142772 3.4855062e-05 -4.1583281e-06 3.9814268e-05 9.4285714
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8400 0.0052765129 -4.7142833 4.1717465e-05 7.8419525e-06 3.5098869e-05 9.4285714
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8500 0.0053422344 -4.714283 3.5875791e-05 8.7167378e-06 5.6556334e-05 9.4285714
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8600 0.0051949467 -4.7142757 2.8680914e-05 1.2039892e-05 5.1463281e-05 9.4285714
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8700 0.0052661124 -4.7142818 3.3742171e-05 1.3900348e-05 3.4296617e-05 9.4285714
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8800 0.0054374336 -4.714285 3.0744041e-05 8.9686419e-06 6.0174371e-05 9.4285714
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8900 0.0053756411 -4.7142806 3.2270678e-05 1.4601555e-05 5.4690431e-05 9.4285714
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9000 0.0053513602 -4.7142825 3.2707594e-05 1.3622959e-05 4.2467194e-05 9.4285714
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9100 0.0048583462 -4.7142844 3.3544037e-05 1.4560902e-05 5.7876331e-05 9.4285714
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9200 0.0049036455 -4.7142829 3.7043389e-05 1.8906672e-05 5.4239393e-05 9.4285714
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9300 0.0048728297 -4.714284 3.0272074e-05 1.0439597e-05 5.8502965e-05 9.4285714
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9400 0.004695311 -4.7142839 2.6574458e-05 1.8727884e-05 5.7158486e-05 9.4285714
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9500 0.0046368525 -4.7142821 2.6890322e-05 2.233081e-05 5.7305818e-05 9.4285714
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9600 0.0045731106 -4.714275 3.376527e-05 1.6278618e-05 7.4839206e-05 9.4285714
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9700 0.0045210556 -4.7142752 1.6911434e-05 1.5671756e-05 5.5103883e-05 9.4285714
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9800 0.004669058 -4.7142788 2.1211826e-05 1.754775e-05 5.4285693e-05 9.4285714
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9900 0.0048475458 -4.7142841 4.1292334e-05 2.3525582e-05 6.7587269e-05 9.4285714
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10000 0.0047748556 -4.714284 1.8549207e-05 1.024854e-05 5.5518527e-05 9.4285714
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10100 0.004607819 -4.7142795 1.3431866e-05 4.4653347e-06 5.1605148e-05 9.4285714
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10200 0.0046058541 -4.7142818 9.3186734e-06 7.8432738e-06 5.8052962e-05 9.4285714
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10300 0.0045744643 -4.7142845 -1.6192412e-05 -3.1703566e-06 5.7296626e-05 9.4285714
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10400 0.0042916807 -4.7142768 -4.236192e-05 1.7976385e-05 5.76178e-05 9.4285714
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10500 0.0043073933 -4.7142753 -4.0059842e-05 1.0921413e-05 5.6207624e-05 9.4285714
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10600 0.0045612673 -4.7142821 1.0170099e-05 2.331982e-05 4.8364557e-05 9.4285714
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10700 0.0054866392 -4.7142815 2.2257739e-05 7.2976211e-05 6.560597e-05 9.4285714
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10800 0.0058051726 -4.7142773 8.8744762e-06 2.5329518e-05 7.1155805e-05 9.4285714
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10900 0.0057009262 -4.714281 1.0142709e-05 2.1247162e-05 6.298131e-05 9.4285714
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11000 0.0057842643 -4.714283 1.391631e-05 7.0910303e-05 7.4720703e-05 9.4285714
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11100 0.0057980972 -4.7142798 1.6509238e-05 4.6643484e-05 7.0715006e-05 9.4285714
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11200 0.0057183542 -4.7142743 1.5309415e-05 3.805824e-05 6.9294024e-05 9.4285714
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11300 0.0054292945 -4.7142815 9.5894752e-06 3.546016e-05 4.2324372e-05 9.4285714
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11400 0.0052373967 -4.7142793 1.1355496e-05 3.836308e-06 1.0078659e-05 9.4285714
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11500 0.0053496759 -4.7142584 1.2217701e-05 5.2477138e-05 7.1219435e-05 9.4285714
|
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11600 0.0054219323 -4.7142776 1.209997e-05 5.5427326e-05 6.361181e-05 9.4285714
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11700 0.0054476705 -4.7142841 7.7643649e-06 2.0350139e-05 5.1808602e-05 9.4285714
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11800 0.0051968972 -4.7142775 1.3078814e-05 4.9366102e-05 5.3887386e-05 9.4285714
|
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11900 0.0050226144 -4.7142762 1.022748e-05 -9.3277927e-07 5.2839528e-05 9.4285714
|
|
12000 0.0051468502 -4.7142786 8.1695713e-06 2.5695194e-05 5.2808343e-05 9.4285714
|
|
12100 0.0048714487 -4.7142831 1.1192092e-05 5.8121129e-05 4.0491175e-05 9.4285714
|
|
12200 0.0048727463 -4.714281 9.5527097e-06 2.4531028e-05 5.3861009e-05 9.4285714
|
|
12300 0.0048677682 -4.7142745 1.5986509e-05 4.2562572e-05 6.8718914e-05 9.4285714
|
|
12400 0.0050652333 -4.714284 1.3602349e-05 6.718973e-05 5.5249685e-05 9.4285714
|
|
12500 0.0050841332 -4.7142842 2.5307064e-05 5.5840292e-05 8.0668188e-05 9.4285714
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|
12600 0.0047212717 -4.7142811 1.4622117e-05 2.1694817e-05 5.1597662e-05 9.4285714
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12700 0.0042675085 -4.7142798 -8.883711e-06 -3.3482335e-05 2.6280041e-05 9.4285714
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12800 0.0043068913 -4.7142813 2.203984e-05 1.7751116e-05 8.5428604e-05 9.4285714
|
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12900 0.0042641798 -4.7142768 3.5402247e-05 5.043008e-05 7.2889153e-05 9.4285714
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13000 0.004115505 -4.7142793 -5.6465558e-06 2.704517e-05 3.5342748e-05 9.4285714
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13100 0.0041665721 -4.7142794 2.3933885e-05 2.8848877e-05 -5.878205e-06 9.4285714
|
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13200 0.0041738593 -4.7142813 2.967576e-05 3.6377865e-05 2.7985848e-05 9.4285714
|
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13300 0.0042583152 -4.7142821 1.0917336e-05 2.6345256e-05 5.201179e-05 9.4285714
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13400 0.0042690979 -4.7142768 1.9938874e-05 3.4580763e-05 5.692194e-05 9.4285714
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13500 0.0043443987 -4.7142829 6.3848177e-06 4.2214607e-05 9.9667904e-05 9.4285714
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13600 0.0039435204 -4.7142828 3.1227709e-05 7.4517788e-06 7.119048e-05 9.4285714
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13700 0.0035798612 -4.7142655 2.8503134e-05 9.0281553e-06 3.856119e-05 9.4285714
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|
|
91500 1.4005544e-06 -4.7142857 -1.5509174e-05 -1.6384764e-05 -1.4041048e-05 9.4285714
|
|
91600 1.3953038e-06 -4.7142857 -1.5420434e-05 -1.6185723e-05 -1.4225674e-05 9.4285714
|
|
91700 1.3106567e-06 -4.7142857 -1.5056173e-05 -1.594025e-05 -1.4320215e-05 9.4285714
|
|
91800 1.3340271e-06 -4.7142857 -1.4654593e-05 -1.5633558e-05 -1.4315921e-05 9.4285714
|
|
91900 1.3522582e-06 -4.7142857 -1.4498864e-05 -1.5494489e-05 -1.4458407e-05 9.4285714
|
|
92000 1.3158871e-06 -4.7142857 -1.4491876e-05 -1.5514912e-05 -1.4653442e-05 9.4285714
|
|
92100 1.3643585e-06 -4.7142857 -1.453065e-05 -1.5710343e-05 -1.4811466e-05 9.4285714
|
|
92200 1.4729997e-06 -4.7142857 -1.4690811e-05 -1.5971338e-05 -1.5095179e-05 9.4285714
|
|
92300 1.5358294e-06 -4.7142857 -1.4914728e-05 -1.6032194e-05 -1.5448421e-05 9.4285714
|
|
92400 1.5170825e-06 -4.7142857 -1.5249304e-05 -1.6217016e-05 -1.581467e-05 9.4285714
|
|
92500 1.5226394e-06 -4.7142857 -1.5593531e-05 -1.6344887e-05 -1.6143519e-05 9.4285714
|
|
92600 1.5654443e-06 -4.7142857 -1.559349e-05 -1.5992274e-05 -1.6231767e-05 9.4285714
|
|
92700 1.4702831e-06 -4.7142857 -1.5734905e-05 -1.5835612e-05 -1.640086e-05 9.4285714
|
|
92800 1.2729797e-06 -4.7142857 -1.601544e-05 -1.58833e-05 -1.6617643e-05 9.4285714
|
|
92900 1.1993055e-06 -4.7142857 -1.6370313e-05 -1.6035241e-05 -1.6710816e-05 9.4285714
|
|
93000 1.103877e-06 -4.7142857 -1.676123e-05 -1.6053346e-05 -1.6779897e-05 9.4285714
|
|
93100 9.766923e-07 -4.7142857 -1.6867719e-05 -1.605566e-05 -1.6723947e-05 9.4285714
|
|
93200 1.0109827e-06 -4.7142857 -1.6676395e-05 -1.5946366e-05 -1.6627526e-05 9.4285714
|
|
93300 1.0527596e-06 -4.7142857 -1.6257661e-05 -1.554464e-05 -1.6513078e-05 9.4285714
|
|
93400 9.8053255e-07 -4.7142857 -1.5807503e-05 -1.5445853e-05 -1.6341358e-05 9.4285714
|
|
93500 9.1694875e-07 -4.7142857 -1.5533112e-05 -1.5516565e-05 -1.6228406e-05 9.4285714
|
|
93600 8.8303951e-07 -4.7142857 -1.5069959e-05 -1.5529544e-05 -1.6132536e-05 9.4285714
|
|
93700 8.2246174e-07 -4.7142857 -1.472233e-05 -1.6179351e-05 -1.6113594e-05 9.4285714
|
|
93800 7.4646055e-07 -4.7142857 -1.4618489e-05 -1.6810345e-05 -1.6177715e-05 9.4285714
|
|
93900 6.9678557e-07 -4.7142857 -1.4437826e-05 -1.7139561e-05 -1.6194232e-05 9.4285714
|
|
94000 6.9952571e-07 -4.7142857 -1.43724e-05 -1.732509e-05 -1.620084e-05 9.4285714
|
|
94100 6.9465388e-07 -4.7142857 -1.426563e-05 -1.6905551e-05 -1.6207167e-05 9.4285714
|
|
94200 6.534208e-07 -4.7142857 -1.4215548e-05 -1.6577799e-05 -1.6283956e-05 9.4285714
|
|
94300 6.3618037e-07 -4.7142857 -1.4523483e-05 -1.653617e-05 -1.64375e-05 9.4285714
|
|
94400 6.2939519e-07 -4.7142857 -1.4685124e-05 -1.6404885e-05 -1.6365934e-05 9.4285714
|
|
94500 5.8077775e-07 -4.7142857 -1.4919583e-05 -1.646521e-05 -1.6155952e-05 9.4285714
|
|
94600 5.5073819e-07 -4.7142857 -1.5396415e-05 -1.6362774e-05 -1.5992816e-05 9.4285714
|
|
94700 5.2312334e-07 -4.7142857 -1.5511011e-05 -1.6117244e-05 -1.5722347e-05 9.4285714
|
|
94800 4.3781721e-07 -4.7142857 -1.5578497e-05 -1.6104756e-05 -1.5517678e-05 9.4285714
|
|
94900 3.7231868e-07 -4.7142857 -1.555009e-05 -1.6057524e-05 -1.5346006e-05 9.4285714
|
|
95000 3.6663445e-07 -4.7142857 -1.5290067e-05 -1.6097112e-05 -1.5071108e-05 9.4285714
|
|
95100 3.7586183e-07 -4.7142857 -1.5105309e-05 -1.6192294e-05 -1.4871355e-05 9.4285714
|
|
95200 3.8418758e-07 -4.7142857 -1.4861047e-05 -1.6053586e-05 -1.4728481e-05 9.4285714
|
|
95300 3.9338354e-07 -4.7142857 -1.4584146e-05 -1.5916531e-05 -1.4597814e-05 9.4285714
|
|
95400 4.1470007e-07 -4.7142857 -1.4406666e-05 -1.5799083e-05 -1.4509796e-05 9.4285714
|
|
95500 4.1217771e-07 -4.7142857 -1.4216838e-05 -1.572919e-05 -1.4450868e-05 9.4285714
|
|
95600 3.7339985e-07 -4.7142857 -1.4085441e-05 -1.5855742e-05 -1.4482855e-05 9.4285714
|
|
95700 3.6224929e-07 -4.7142857 -1.395535e-05 -1.5867623e-05 -1.4507753e-05 9.4285714
|
|
95800 3.6700427e-07 -4.7142857 -1.3811124e-05 -1.5872957e-05 -1.4523805e-05 9.4285714
|
|
95900 3.5928171e-07 -4.7142857 -1.3872826e-05 -1.600523e-05 -1.4590433e-05 9.4285714
|
|
96000 3.613478e-07 -4.7142857 -1.4044344e-05 -1.6103734e-05 -1.4662603e-05 9.4285714
|
|
96100 3.7441468e-07 -4.7142857 -1.4197803e-05 -1.6194892e-05 -1.4788716e-05 9.4285714
|
|
96200 3.6782696e-07 -4.7142857 -1.4369157e-05 -1.6198825e-05 -1.4994034e-05 9.4285714
|
|
96300 3.366289e-07 -4.7142857 -1.4548485e-05 -1.6105141e-05 -1.5216323e-05 9.4285714
|
|
96400 3.1488125e-07 -4.7142857 -1.4852391e-05 -1.6071107e-05 -1.5417112e-05 9.4285714
|
|
96500 3.1962522e-07 -4.7142857 -1.5196988e-05 -1.6060678e-05 -1.5546629e-05 9.4285714
|
|
96600 3.2545372e-07 -4.7142857 -1.5474772e-05 -1.6056875e-05 -1.560179e-05 9.4285714
|
|
96700 3.2075147e-07 -4.7142857 -1.5663715e-05 -1.6024881e-05 -1.5608974e-05 9.4285714
|
|
96800 3.1900741e-07 -4.7142857 -1.5627356e-05 -1.5884542e-05 -1.5557193e-05 9.4285714
|
|
96900 3.0937398e-07 -4.7142857 -1.5541895e-05 -1.5824716e-05 -1.5490677e-05 9.4285714
|
|
97000 2.888521e-07 -4.7142857 -1.5532377e-05 -1.5849941e-05 -1.5408808e-05 9.4285714
|
|
97100 2.8062675e-07 -4.7142857 -1.5424709e-05 -1.5789425e-05 -1.5344008e-05 9.4285714
|
|
97200 2.7259018e-07 -4.7142857 -1.525213e-05 -1.5742591e-05 -1.5351193e-05 9.4285714
|
|
97300 2.5079618e-07 -4.7142857 -1.493221e-05 -1.5647665e-05 -1.5377934e-05 9.4285714
|
|
97400 2.3092654e-07 -4.7142857 -1.4505065e-05 -1.5570683e-05 -1.5393542e-05 9.4285714
|
|
97500 2.1183478e-07 -4.7142857 -1.4200896e-05 -1.5596033e-05 -1.5370916e-05 9.4285714
|
|
97600 1.923775e-07 -4.7142857 -1.402574e-05 -1.5643771e-05 -1.5326364e-05 9.4285714
|
|
97700 1.8014686e-07 -4.7142857 -1.4007076e-05 -1.5714621e-05 -1.5292616e-05 9.4285714
|
|
97800 1.6753369e-07 -4.7142857 -1.4231796e-05 -1.5816585e-05 -1.5277392e-05 9.4285714
|
|
97900 1.5488872e-07 -4.7142857 -1.4550906e-05 -1.5989734e-05 -1.5306236e-05 9.4285714
|
|
98000 1.5029351e-07 -4.7142857 -1.4825876e-05 -1.6149927e-05 -1.5326564e-05 9.4285714
|
|
98100 1.5505857e-07 -4.7142857 -1.5020894e-05 -1.6204111e-05 -1.5368077e-05 9.4285714
|
|
98200 1.6761414e-07 -4.7142857 -1.5104049e-05 -1.615858e-05 -1.5429562e-05 9.4285714
|
|
98300 1.827265e-07 -4.7142857 -1.5148942e-05 -1.6006424e-05 -1.5463864e-05 9.4285714
|
|
98400 1.9319974e-07 -4.7142857 -1.5208115e-05 -1.5889727e-05 -1.5534896e-05 9.4285714
|
|
98500 1.9088949e-07 -4.7142857 -1.5199072e-05 -1.5861978e-05 -1.5589091e-05 9.4285714
|
|
98600 1.7799024e-07 -4.7142857 -1.5153971e-05 -1.5845374e-05 -1.5615417e-05 9.4285714
|
|
98700 1.650016e-07 -4.7142857 -1.5071686e-05 -1.5871434e-05 -1.5646712e-05 9.4285714
|
|
98800 1.5381591e-07 -4.7142857 -1.4976039e-05 -1.5916557e-05 -1.5639779e-05 9.4285714
|
|
98900 1.4561701e-07 -4.7142857 -1.4948048e-05 -1.5942893e-05 -1.5591273e-05 9.4285714
|
|
99000 1.409876e-07 -4.7142857 -1.4938783e-05 -1.5964216e-05 -1.552527e-05 9.4285714
|
|
99100 1.3647033e-07 -4.7142857 -1.4929778e-05 -1.5954524e-05 -1.5435251e-05 9.4285714
|
|
99200 1.3362811e-07 -4.7142857 -1.493995e-05 -1.5899959e-05 -1.536751e-05 9.4285714
|
|
99300 1.332697e-07 -4.7142857 -1.4901845e-05 -1.5823408e-05 -1.5288535e-05 9.4285714
|
|
99400 1.3246942e-07 -4.7142857 -1.4863126e-05 -1.58044e-05 -1.5177726e-05 9.4285714
|
|
99500 1.2902143e-07 -4.7142857 -1.4839913e-05 -1.5850368e-05 -1.5096824e-05 9.4285714
|
|
99600 1.2026e-07 -4.7142857 -1.4783678e-05 -1.5936741e-05 -1.5045878e-05 9.4285714
|
|
99700 1.0682618e-07 -4.7142857 -1.4722651e-05 -1.6094168e-05 -1.5037704e-05 9.4285714
|
|
99800 1.0135835e-07 -4.7142857 -1.4653152e-05 -1.6166665e-05 -1.5083701e-05 9.4285714
|
|
99900 1.0408582e-07 -4.7142857 -1.4564358e-05 -1.6121388e-05 -1.5103438e-05 9.4285714
|
|
100000 1.0680034e-07 -4.7142857 -1.4507587e-05 -1.604874e-05 -1.5136253e-05 9.4285714
|
|
Loop time of 290.919 on 1 procs for 100000 steps with 2520 atoms
|
|
|
|
Performance: 1484950.148 tau/day, 343.738 timesteps/s
|
|
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 5.4111 | 5.4111 | 5.4111 | 0.0 | 1.86
|
|
Bond | 255.11 | 255.11 | 255.11 | 0.0 | 87.69
|
|
Neigh | 4.7124 | 4.7124 | 4.7124 | 0.0 | 1.62
|
|
Comm | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.04
|
|
Output | 0.61128 | 0.61128 | 0.61128 | 0.0 | 0.21
|
|
Modify | 24.262 | 24.262 | 24.262 | 0.0 | 8.34
|
|
Other | | 0.6856 | | | 0.24
|
|
|
|
Nlocal: 2520.00 ave 2520 max 2520 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 0.00000 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 9690.00 ave 9690 max 9690 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 9690
|
|
Ave neighs/atom = 3.8452381
|
|
Ave special neighs/atom = 36.317460
|
|
Neighbor list builds = 5077
|
|
Dangerous builds = 354
|
|
Total wall time: 0:04:50
|