635 lines
36 KiB
Groff
635 lines
36 KiB
Groff
LAMMPS (8 Feb 2023)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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variable name string mixer
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thermo_modify flush yes
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variable seed equal 14314
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###############################################
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# Particle parameters
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################################################
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variable rlo equal 0.3
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variable rhi equal 0.6
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variable dlo equal 2.0*${rlo}
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variable dlo equal 2.0*0.3
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variable dhi equal 2.0*${rhi}
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variable dhi equal 2.0*0.6
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variable skin equal ${rhi}
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variable skin equal 0.6
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variable coeffRes equal 0.1
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variable coeffFric equal 0.5
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variable kn equal 10^5
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variable kt equal 0.2*${kn}
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variable kt equal 0.2*100000
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variable gravity equal 1.0
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variable density equal 1.0
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variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
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variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
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variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
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variable a equal (-2.0*log(${coeffRes})/PI)^2
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variable a equal (-2.0*log(0.1)/PI)^2
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variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
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variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
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variable gamma_t equal ${gamma_n}*0.5
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variable gamma_t equal 806.699778405191*0.5
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variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
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variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
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variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
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variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
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variable dt equal ${tcol}*0.02
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variable dt equal 0.00236257621510454*0.02
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timestep ${dt}
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timestep 4.72515243020908e-05
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###############################################
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variable dumpfreq equal 1000
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variable logfreq equal 1000
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newton on
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atom_style sphere
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boundary p p f
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region boxreg block 0 20 0 20 0 20
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create_box 1 boxreg
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Created orthogonal box = (0 0 0) to (20 20 20)
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1 by 1 by 1 MPI processor grid
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pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
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pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
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pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
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pair_coeff * *
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neighbor ${skin} multi
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neighbor 0.6 multi
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thermo ${logfreq}
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thermo 1000
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comm_style brick
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comm_modify mode multi group all vel yes
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balance 1.1 shift xyz 20 1.1
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Balancing ...
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 0
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ghost atom cutoff = 0
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binsize = 20, bins = 1 1 1
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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/multi/newton
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stencil: half/multi/3d
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bin: multi
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
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fix bal all balance 10000 1.1 shift xyz 20 1.01
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####################### Options specific to pouring #########################
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region insreg cylinder z 10 10 8 10 18 side in units box
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region cylreg cylinder z 10 10 10 0 20 side in units box
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variable theta equal (step/400000)*2*PI
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region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
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region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
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region mixer intersect 3 cylreg b1 b2 side in
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fix grav all gravity ${gravity} vector 0 0 -1
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fix grav all gravity 1 vector 0 0 -1
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fix 1 all nve/sphere
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fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
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fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
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fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
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fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
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fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
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fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
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fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
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fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
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fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
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fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
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fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
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Particle insertion: 444 every 84653 steps, 1000 by step 169307
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#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
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#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
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#dump_modify 2 pad 6
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thermo_style custom step cpu atoms ke v_theta
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WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:895)
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thermo_modify flush yes lost warn
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run 200000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2
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@Article{Intveld08,
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author = {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},
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title = {Accurate and Efficient Methods for Modeling Colloidal
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Mixtures in an Explicit Solvent using Molecular Dynamics},
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journal = {Comput.\ Phys.\ Commut.},
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year = 2008,
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volume = 179,
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pages = {320--329}
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}
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@article{Shire2020,
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author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},
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title = {{DEM} Simulations of Polydisperse Media: Efficient Contact
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Detection Applied to Investigate the Quasi-Static Limit},
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journal = {Computational Particle Mechanics},
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year = {2020}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 5.861 | 5.861 | 5.861 Mbytes
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Step CPU Atoms KinEng v_theta
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0 0 0 -0 0
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1000 0.11477344 444 -0 0.015707963
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2000 0.21604269 444 -0 0.031415927
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3000 0.31421365 444 -0 0.04712389
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4000 0.41095902 444 -0 0.062831853
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5000 0.50703042 444 -0 0.078539816
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6000 0.60585007 444 -0 0.09424778
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7000 0.70232419 444 -0 0.10995574
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8000 0.80002622 444 -0 0.12566371
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9000 0.89464008 444 -0 0.14137167
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10000 0.99260726 444 -0 0.15707963
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11000 1.090675 444 -0 0.1727876
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12000 1.1878107 444 -0 0.18849556
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13000 1.2860401 444 -0 0.20420352
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14000 1.3830433 444 -0 0.21991149
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15000 1.4834023 444 -0 0.23561945
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16000 1.5799984 444 -0 0.25132741
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17000 1.6758091 444 -0 0.26703538
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18000 1.7713554 444 -0 0.28274334
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19000 1.8684734 444 -0 0.2984513
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20000 1.9661563 444 -0 0.31415927
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21000 2.0629748 444 -0 0.32986723
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22000 2.1575594 444 -0 0.34557519
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23000 2.2530422 444 -0 0.36128316
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24000 2.3525179 444 -0 0.37699112
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25000 2.4494323 444 -0 0.39269908
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26000 2.5454666 444 -0 0.40840704
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27000 2.6402269 444 -0 0.42411501
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28000 2.7364338 444 -0 0.43982297
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29000 2.8349 444 -0 0.45553093
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30000 2.9327959 444 -0 0.4712389
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31000 3.0304534 444 -0 0.48694686
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32000 3.1315005 444 -0 0.50265482
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33000 3.2290307 444 -0 0.51836279
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34000 3.3243787 444 -0 0.53407075
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35000 3.4232964 444 -0 0.54977871
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36000 3.5235978 444 -0 0.56548668
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37000 3.6214101 444 -0 0.58119464
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38000 3.7179412 444 -0 0.5969026
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39000 3.8159856 444 -0 0.61261057
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40000 3.9121916 444 -0 0.62831853
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41000 4.0080794 444 -0 0.64402649
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42000 4.1087349 444 -0 0.65973446
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43000 4.2059697 444 -0 0.67544242
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44000 4.3043867 444 -0 0.69115038
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45000 4.4014253 444 -0 0.70685835
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46000 4.5000241 444 -0 0.72256631
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47000 4.5970258 444 -0 0.73827427
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48000 4.6929243 444 -0 0.75398224
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49000 4.7894702 444 -0 0.7696902
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50000 4.8858098 444 -0 0.78539816
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51000 4.985063 444 -0 0.80110613
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52000 5.0863877 444 -0 0.81681409
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53000 5.181301 444 -0 0.83252205
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54000 5.2819523 444 -0 0.84823002
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55000 5.3895357 444 -0 0.86393798
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56000 5.5225568 444 -0 0.87964594
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57000 5.6473901 444 -0 0.89535391
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58000 5.7786123 444 -0 0.91106187
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59000 5.8932617 444 -0 0.92676983
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60000 6.004952 444 -0 0.9424778
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61000 6.1168028 444 -0 0.95818576
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62000 6.2274784 444 -0 0.97389372
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63000 6.341172 444 -0 0.98960169
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64000 6.4565154 444 -0 1.0053096
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65000 6.5684785 444 -0 1.0210176
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66000 6.6836542 444 -0 1.0367256
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67000 6.797745 444 -0 1.0524335
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68000 6.9091592 444 -0 1.0681415
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69000 7.0230958 444 -0 1.0838495
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70000 7.140508 444 -0 1.0995574
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71000 7.2547153 444 -0 1.1152654
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72000 7.3698096 444 -0 1.1309734
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73000 7.4846587 444 -0 1.1466813
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74000 7.6005538 444 -0 1.1623893
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75000 7.715498 444 -0 1.1780972
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76000 7.8306339 444 -0 1.1938052
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77000 7.9458861 444 -0 1.2095132
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78000 8.0608796 444 -0 1.2252211
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79000 8.1819612 444 -0 1.2409291
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80000 8.3017939 444 -0 1.2566371
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81000 8.4206794 444 -0 1.272345
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82000 8.5396045 444 -0 1.288053
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83000 8.6588178 444 -0 1.303761
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84000 8.7939815 444 -0 1.3194689
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85000 8.9999511 888 -0 1.3351769
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86000 9.2762515 888 -0 1.3508848
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87000 9.5497189 888 -0 1.3665928
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88000 9.8025426 888 -0 1.3823008
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89000 10.063005 888 -0 1.3980087
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90000 10.343956 888 -0 1.4137167
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91000 10.630004 888 -0 1.4294247
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92000 10.865437 888 -0 1.4451326
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93000 11.090302 888 -0 1.4608406
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94000 11.306921 888 -0 1.4765485
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95000 11.525442 888 -0 1.4922565
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96000 11.786482 888 -0 1.5079645
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97000 12.033336 888 -0 1.5236724
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98000 12.258224 888 -0 1.5393804
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99000 12.486583 888 -0 1.5550884
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100000 12.70566 888 -0 1.5707963
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101000 12.934051 888 -0 1.5865043
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102000 13.194977 888 -0 1.6022123
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103000 13.503561 888 -0 1.6179202
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104000 13.737785 888 -0 1.6336282
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105000 13.96388 888 -0 1.6493361
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106000 14.190156 888 -0 1.6650441
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107000 14.416346 888 -0 1.6807521
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108000 14.642321 888 -0 1.69646
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109000 14.877668 888 -0 1.712168
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110000 15.114644 888 -0 1.727876
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111000 15.354762 888 -0 1.7435839
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112000 15.615795 888 -0 1.7592919
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113000 15.854301 888 -0 1.7749998
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114000 16.099855 888 -0 1.7907078
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115000 16.344044 888 -0 1.8064158
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116000 16.60829 888 -0 1.8221237
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117000 16.847146 888 -0 1.8378317
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118000 17.086787 888 -0 1.8535397
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119000 17.324264 888 -0 1.8692476
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120000 17.563913 888 -0 1.8849556
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121000 17.798333 888 -0 1.9006636
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122000 18.033339 888 -0 1.9163715
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123000 18.275883 888 -0 1.9320795
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124000 18.542879 888 -0 1.9477874
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125000 18.790098 888 -0 1.9634954
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126000 19.034113 888 -0 1.9792034
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127000 19.286183 888 -0 1.9949113
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128000 19.574764 888 -0 2.0106193
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129000 19.832536 888 -0 2.0263273
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130000 20.085705 888 -0 2.0420352
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131000 20.327805 888 -0 2.0577432
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132000 20.576476 888 -0 2.0734512
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133000 20.82021 888 -0 2.0891591
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134000 21.063425 888 -0 2.1048671
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135000 21.304848 888 -0 2.120575
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136000 21.554936 888 -0 2.136283
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137000 21.797949 888 -0 2.151991
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138000 22.041181 888 -0 2.1676989
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139000 22.288509 888 -0 2.1834069
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140000 22.539512 888 -0 2.1991149
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141000 22.786046 888 -0 2.2148228
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142000 23.052553 888 -0 2.2305308
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143000 23.321282 888 -0 2.2462387
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144000 23.619171 888 -0 2.2619467
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145000 23.918581 888 -0 2.2776547
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146000 24.200849 888 -0 2.2933626
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147000 24.500127 888 -0 2.3090706
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148000 24.756357 888 -0 2.3247786
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149000 25.015262 888 -0 2.3404865
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150000 25.271136 888 -0 2.3561945
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151000 25.519846 888 -0 2.3719025
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152000 25.780481 888 -0 2.3876104
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153000 26.027917 888 -0 2.4033184
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154000 26.277021 888 -0 2.4190263
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155000 26.54158 888 -0 2.4347343
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156000 26.828357 888 -0 2.4504423
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157000 27.172993 888 -0 2.4661502
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158000 27.454171 888 -0 2.4818582
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159000 27.72964 888 -0 2.4975662
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160000 28.007464 888 -0 2.5132741
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161000 28.28268 888 -0 2.5289821
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162000 28.561094 888 -0 2.54469
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163000 28.839295 888 -0 2.560398
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164000 29.117588 888 -0 2.576106
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165000 29.394126 888 -0 2.5918139
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166000 29.675102 888 -0 2.6075219
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167000 29.951524 888 -0 2.6232299
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168000 30.233181 888 -0 2.6389378
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169000 30.516798 888 -0 2.6546458
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170000 30.818897 1000 -0 2.6703538
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171000 31.215403 1000 -0 2.6860617
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172000 31.528362 1000 -0 2.7017697
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173000 31.844759 1000 -0 2.7174776
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174000 32.159787 1000 -0 2.7331856
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175000 32.482605 1000 -0 2.7488936
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176000 32.798004 1000 -0 2.7646015
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177000 33.112668 1000 -0 2.7803095
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178000 33.429501 1000 -0 2.7960175
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179000 33.74646 1000 -0 2.8117254
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180000 34.059172 1000 -0 2.8274334
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181000 34.381226 1000 -0 2.8431414
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182000 34.697465 1000 -0 2.8588493
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183000 35.008892 1000 -0 2.8745573
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184000 35.332856 1000 -0 2.8902652
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185000 35.650733 1000 -0 2.9059732
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186000 35.971328 1000 -0 2.9216812
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187000 36.298046 1000 -0 2.9373891
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188000 36.622634 1000 -0 2.9530971
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189000 36.945728 1000 -0 2.9688051
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190000 37.268801 1000 -0 2.984513
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191000 37.592615 1000 -0 3.000221
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192000 37.915197 1000 -0 3.0159289
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193000 38.226138 1000 -0 3.0316369
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194000 38.534735 1000 -0 3.0473449
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195000 38.844711 1000 -0 3.0630528
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196000 39.159518 1000 -0 3.0787608
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197000 39.474235 1000 -0 3.0944688
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198000 39.786609 1000 -0 3.1101767
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199000 40.10213 1000 -0 3.1258847
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200000 40.421226 1000 -0 3.1415927
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Loop time of 40.4213 on 1 procs for 200000 steps with 1000 atoms
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Performance: 20199.903 tau/day, 4947.886 timesteps/s, 4.948 Matom-step/s
|
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 3.6681 | 3.6681 | 3.6681 | 0.0 | 9.07
|
|
Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 0.12
|
|
Comm | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.32
|
|
Output | 0.0071363 | 0.0071363 | 0.0071363 | 0.0 | 0.02
|
|
Modify | 35.563 | 35.563 | 35.563 | 0.0 | 87.98
|
|
Other | | 0.5999 | | | 1.48
|
|
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 197 ave 197 max 197 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 3812 ave 3812 max 3812 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 3812
|
|
Ave neighs/atom = 3.812
|
|
Neighbor list builds = 205
|
|
Dangerous builds = 0
|
|
unfix ins
|
|
run 200000
|
|
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
|
|
Step CPU Atoms KinEng v_theta
|
|
200000 0 1000 1.0188213 3.1415927
|
|
201000 0.31745969 1000 1.0237918 3.1573006
|
|
202000 0.6315036 1000 1.0177231 3.1730086
|
|
203000 0.9480314 1000 1.0127096 3.1887165
|
|
204000 1.2572431 1000 1.0084386 3.2044245
|
|
205000 1.5683429 1000 0.9957528 3.2201325
|
|
206000 1.8801922 1000 1.0003921 3.2358404
|
|
207000 2.1905883 1000 0.99358387 3.2515484
|
|
208000 2.4948426 1000 0.99103748 3.2672564
|
|
209000 2.8195665 1000 0.98488628 3.2829643
|
|
210000 3.1420952 1000 0.98305824 3.2986723
|
|
211000 3.4618849 1000 0.97185818 3.3143802
|
|
212000 3.7910078 1000 0.96191966 3.3300882
|
|
213000 4.1184009 1000 0.95953159 3.3457962
|
|
214000 4.4491355 1000 0.95307268 3.3615041
|
|
215000 4.7782398 1000 0.95612155 3.3772121
|
|
216000 5.1088177 1000 0.96582166 3.3929201
|
|
217000 5.4376503 1000 0.96124408 3.408628
|
|
218000 5.7707229 1000 0.95705813 3.424336
|
|
219000 6.1055922 1000 0.9660222 3.440044
|
|
220000 6.4418056 1000 0.97539486 3.4557519
|
|
221000 6.7755181 1000 0.97919396 3.4714599
|
|
222000 7.104521 1000 0.97448171 3.4871678
|
|
223000 7.4368025 1000 0.95742917 3.5028758
|
|
224000 7.7623405 1000 0.94218245 3.5185838
|
|
225000 8.0932682 1000 0.93056484 3.5342917
|
|
226000 8.4217598 1000 0.92009109 3.5499997
|
|
227000 8.747426 1000 0.90684871 3.5657077
|
|
228000 9.0818038 1000 0.91719046 3.5814156
|
|
229000 9.4125504 1000 0.92681746 3.5971236
|
|
230000 9.7439963 1000 0.9195493 3.6128316
|
|
231000 10.075499 1000 0.93275667 3.6285395
|
|
232000 10.404017 1000 0.9494565 3.6442475
|
|
233000 10.774786 1000 0.95036607 3.6599554
|
|
234000 11.158713 1000 0.9596283 3.6756634
|
|
235000 11.566878 1000 0.98314341 3.6913714
|
|
236000 11.977294 1000 0.98115865 3.7070793
|
|
237000 12.347191 1000 0.9723466 3.7227873
|
|
238000 12.686388 1000 0.95267817 3.7384953
|
|
239000 13.031631 1000 0.92661956 3.7542032
|
|
240000 13.451121 1000 0.92237207 3.7699112
|
|
241000 13.855031 1000 0.91301732 3.7856191
|
|
242000 14.272001 1000 0.90488754 3.8013271
|
|
243000 14.632631 1000 0.90430417 3.8170351
|
|
244000 14.97608 1000 0.90179051 3.832743
|
|
245000 15.419173 1000 0.89658897 3.848451
|
|
246000 15.903699 1000 0.89583335 3.864159
|
|
247000 16.312374 1000 0.89409138 3.8798669
|
|
248000 16.660472 1000 0.89948364 3.8955749
|
|
249000 17.063147 1000 0.90196936 3.9112829
|
|
250000 17.423622 1000 0.89616943 3.9269908
|
|
251000 17.76439 1000 0.87816303 3.9426988
|
|
252000 18.103828 1000 0.86705341 3.9584067
|
|
253000 18.454644 1000 0.84494344 3.9741147
|
|
254000 18.876297 1000 0.81541663 3.9898227
|
|
255000 19.264851 1000 0.80071805 4.0055306
|
|
256000 19.669757 1000 0.80290754 4.0212386
|
|
257000 20.066097 1000 0.80000385 4.0369466
|
|
258000 20.481516 1000 0.80379277 4.0526545
|
|
259000 20.851537 1000 0.81091684 4.0683625
|
|
260000 21.246226 1000 0.80124855 4.0840704
|
|
261000 21.586832 1000 0.79581606 4.0997784
|
|
262000 21.968726 1000 0.78415946 4.1154864
|
|
263000 22.388474 1000 0.78837276 4.1311943
|
|
264000 22.76238 1000 0.78962435 4.1469023
|
|
265000 23.13787 1000 0.79388706 4.1626103
|
|
266000 23.470742 1000 0.80484385 4.1783182
|
|
267000 23.801402 1000 0.79505699 4.1940262
|
|
268000 24.14266 1000 0.78663829 4.2097342
|
|
269000 24.545281 1000 0.77557297 4.2254421
|
|
270000 24.886776 1000 0.76992342 4.2411501
|
|
271000 25.218744 1000 0.75955867 4.256858
|
|
272000 25.549898 1000 0.76207709 4.272566
|
|
273000 25.882738 1000 0.76891185 4.288274
|
|
274000 26.212384 1000 0.77380617 4.3039819
|
|
275000 26.540612 1000 0.77349795 4.3196899
|
|
276000 26.869636 1000 0.77559636 4.3353979
|
|
277000 27.200449 1000 0.76806972 4.3511058
|
|
278000 27.548549 1000 0.76223861 4.3668138
|
|
279000 27.883681 1000 0.76306533 4.3825218
|
|
280000 28.221552 1000 0.76369569 4.3982297
|
|
281000 28.558479 1000 0.75945303 4.4139377
|
|
282000 28.892758 1000 0.75872312 4.4296456
|
|
283000 29.224927 1000 0.75354345 4.4453536
|
|
284000 29.565477 1000 0.74433058 4.4610616
|
|
285000 29.914679 1000 0.7349005 4.4767695
|
|
286000 30.265305 1000 0.73182808 4.4924775
|
|
287000 30.607982 1000 0.73334122 4.5081855
|
|
288000 30.94168 1000 0.73308623 4.5238934
|
|
289000 31.276062 1000 0.73620818 4.5396014
|
|
290000 31.614934 1000 0.73906492 4.5553093
|
|
291000 31.959782 1000 0.73921306 4.5710173
|
|
292000 32.296279 1000 0.73919766 4.5867253
|
|
293000 32.615262 1000 0.75148875 4.6024332
|
|
294000 32.93925 1000 0.76390126 4.6181412
|
|
295000 33.266316 1000 0.76421084 4.6338492
|
|
296000 33.591115 1000 0.78124272 4.6495571
|
|
297000 33.924279 1000 0.78526224 4.6652651
|
|
298000 34.256265 1000 0.78279226 4.6809731
|
|
299000 34.584382 1000 0.78390001 4.696681
|
|
300000 34.910629 1000 0.78017239 4.712389
|
|
301000 35.233205 1000 0.77432653 4.7280969
|
|
302000 35.55956 1000 0.7627792 4.7438049
|
|
303000 35.885484 1000 0.75222273 4.7595129
|
|
304000 36.205453 1000 0.73765921 4.7752208
|
|
305000 36.525101 1000 0.72338298 4.7909288
|
|
306000 36.845236 1000 0.71944975 4.8066368
|
|
307000 37.168044 1000 0.71547274 4.8223447
|
|
308000 37.491196 1000 0.71267737 4.8380527
|
|
309000 37.827079 1000 0.70506173 4.8537606
|
|
310000 38.168049 1000 0.70685173 4.8694686
|
|
311000 38.504282 1000 0.70327488 4.8851766
|
|
312000 38.846152 1000 0.69732519 4.9008845
|
|
313000 39.191958 1000 0.70137823 4.9165925
|
|
314000 39.532177 1000 0.70613806 4.9323005
|
|
315000 39.876728 1000 0.70981591 4.9480084
|
|
316000 40.225244 1000 0.72246602 4.9637164
|
|
317000 40.573681 1000 0.71946499 4.9794244
|
|
318000 40.918134 1000 0.73275857 4.9951323
|
|
319000 41.261914 1000 0.74357547 5.0108403
|
|
320000 41.607984 1000 0.74138038 5.0265482
|
|
321000 41.957822 1000 0.73285846 5.0422562
|
|
322000 42.30176 1000 0.72990718 5.0579642
|
|
323000 42.644077 1000 0.72024459 5.0736721
|
|
324000 42.985509 1000 0.71052943 5.0893801
|
|
325000 43.323921 1000 0.69560261 5.1050881
|
|
326000 43.664945 1000 0.69939398 5.120796
|
|
327000 44.004741 1000 0.71331291 5.136504
|
|
328000 44.347204 1000 0.72181082 5.152212
|
|
329000 44.689866 1000 0.72534262 5.1679199
|
|
330000 45.055673 1000 0.73874292 5.1836279
|
|
331000 45.400501 1000 0.74135464 5.1993358
|
|
332000 45.743289 1000 0.73578005 5.2150438
|
|
333000 46.087061 1000 0.72662516 5.2307518
|
|
334000 46.427231 1000 0.72030125 5.2464597
|
|
335000 46.767813 1000 0.72801784 5.2621677
|
|
336000 47.108619 1000 0.73020974 5.2778757
|
|
337000 47.44666 1000 0.7344527 5.2935836
|
|
338000 47.784653 1000 0.73826638 5.3092916
|
|
339000 48.124114 1000 0.74079395 5.3249995
|
|
340000 48.463953 1000 0.74030413 5.3407075
|
|
341000 48.804616 1000 0.74815855 5.3564155
|
|
342000 49.143226 1000 0.75762011 5.3721234
|
|
343000 49.482788 1000 0.76311094 5.3878314
|
|
344000 49.822597 1000 0.76394459 5.4035394
|
|
345000 50.162186 1000 0.75550163 5.4192473
|
|
346000 50.496689 1000 0.7594991 5.4349553
|
|
347000 50.831695 1000 0.76650932 5.4506633
|
|
348000 51.167201 1000 0.76750437 5.4663712
|
|
349000 51.501847 1000 0.77084248 5.4820792
|
|
350000 51.841805 1000 0.76487701 5.4977871
|
|
351000 52.179907 1000 0.76870148 5.5134951
|
|
352000 52.517605 1000 0.77597853 5.5292031
|
|
353000 52.850047 1000 0.77929348 5.544911
|
|
354000 53.182408 1000 0.7744937 5.560619
|
|
355000 53.512931 1000 0.76114616 5.576327
|
|
356000 53.845782 1000 0.75392687 5.5920349
|
|
357000 54.178336 1000 0.74858889 5.6077429
|
|
358000 54.514517 1000 0.75630978 5.6234508
|
|
359000 54.850783 1000 0.75781107 5.6391588
|
|
360000 55.183323 1000 0.75613713 5.6548668
|
|
361000 55.518704 1000 0.75250391 5.6705747
|
|
362000 55.851425 1000 0.75790051 5.6862827
|
|
363000 56.212376 1000 0.75283475 5.7019907
|
|
364000 56.542027 1000 0.7431151 5.7176986
|
|
365000 56.874325 1000 0.73274509 5.7334066
|
|
366000 57.208926 1000 0.72261631 5.7491146
|
|
367000 57.596495 1000 0.71279773 5.7648225
|
|
368000 58.007863 1000 0.70452113 5.7805305
|
|
369000 58.346944 1000 0.69777381 5.7962384
|
|
370000 58.686215 1000 0.69698007 5.8119464
|
|
371000 59.030366 1000 0.69322062 5.8276544
|
|
372000 59.368607 1000 0.67728454 5.8433623
|
|
373000 59.704376 1000 0.67335006 5.8590703
|
|
374000 60.044772 1000 0.66920493 5.8747783
|
|
375000 60.382875 1000 0.65614401 5.8904862
|
|
376000 60.72002 1000 0.65874131 5.9061942
|
|
377000 61.058554 1000 0.67072465 5.9219022
|
|
378000 61.400078 1000 0.68118419 5.9376101
|
|
379000 61.748931 1000 0.68481865 5.9533181
|
|
380000 62.098203 1000 0.68840839 5.969026
|
|
381000 62.444961 1000 0.69447162 5.984734
|
|
382000 62.797286 1000 0.69881397 6.000442
|
|
383000 63.154921 1000 0.69610171 6.0161499
|
|
384000 63.508448 1000 0.70059329 6.0318579
|
|
385000 63.857115 1000 0.71085103 6.0475659
|
|
386000 64.207915 1000 0.71532684 6.0632738
|
|
387000 64.561127 1000 0.72968624 6.0789818
|
|
388000 64.939826 1000 0.74729894 6.0946897
|
|
389000 65.284635 1000 0.76268063 6.1103977
|
|
390000 65.631752 1000 0.77170089 6.1261057
|
|
391000 65.981566 1000 0.77212462 6.1418136
|
|
392000 66.328406 1000 0.773784 6.1575216
|
|
393000 66.655905 1000 0.7731096 6.1732296
|
|
394000 66.993751 1000 0.77245259 6.1889375
|
|
395000 67.322842 1000 0.76912533 6.2046455
|
|
396000 67.647532 1000 0.76397972 6.2203535
|
|
397000 67.977448 1000 0.75736166 6.2360614
|
|
398000 68.310064 1000 0.75287599 6.2517694
|
|
399000 68.635966 1000 0.75354368 6.2674773
|
|
400000 68.963492 1000 0.75582397 6.2831853
|
|
Loop time of 68.9635 on 1 procs for 200000 steps with 1000 atoms
|
|
|
|
Performance: 11839.683 tau/day, 2900.084 timesteps/s, 2.900 Matom-step/s
|
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 11.238 | 11.238 | 11.238 | 0.0 | 16.30
|
|
Neigh | 0.077817 | 0.077817 | 0.077817 | 0.0 | 0.11
|
|
Comm | 1.5441 | 1.5441 | 1.5441 | 0.0 | 2.24
|
|
Output | 0.0082341 | 0.0082341 | 0.0082341 | 0.0 | 0.01
|
|
Modify | 55.304 | 55.304 | 55.304 | 0.0 | 80.19
|
|
Other | | 0.7909 | | | 1.15
|
|
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 278 ave 278 max 278 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 5072 ave 5072 max 5072 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 5072
|
|
Ave neighs/atom = 5.072
|
|
Neighbor list builds = 166
|
|
Dangerous builds = 0
|
|
Total wall time: 0:01:49
|