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 2 by 2 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) = 5.816 | 5.816 | 5.816 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 0.069039547 444 -0 0.015707963
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2000 0.12867095 444 -0 0.031415927
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3000 0.18791426 444 -0 0.04712389
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4000 0.24614388 444 -0 0.062831853
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5000 0.30404486 444 -0 0.078539816
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6000 0.36105446 444 -0 0.09424778
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7000 0.41713358 444 -0 0.10995574
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8000 0.47282802 444 -0 0.12566371
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9000 0.52742586 444 -0 0.14137167
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10000 0.58233488 444 -0 0.15707963
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11000 0.62155506 444 -0 0.1727876
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12000 0.6605457 444 -0 0.18849556
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13000 0.69971591 444 -0 0.20420352
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14000 0.73821845 444 -0 0.21991149
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15000 0.77860211 444 -0 0.23561945
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16000 0.8188072 444 -0 0.25132741
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17000 0.85992964 444 -0 0.26703538
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18000 0.9008443 444 -0 0.28274334
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19000 0.94216466 444 -0 0.2984513
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20000 0.98508697 444 -0 0.31415927
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21000 1.0241468 444 -0 0.32986723
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22000 1.0606191 444 -0 0.34557519
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23000 1.0972735 444 -0 0.36128316
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24000 1.134726 444 -0 0.37699112
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25000 1.1723693 444 -0 0.39269908
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26000 1.211349 444 -0 0.40840704
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27000 1.250291 444 -0 0.42411501
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28000 1.2906408 444 -0 0.43982297
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29000 1.3307315 444 -0 0.45553093
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30000 1.3704867 444 -0 0.4712389
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31000 1.4064392 444 -0 0.48694686
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32000 1.4426955 444 -0 0.50265482
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33000 1.4789666 444 -0 0.51836279
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34000 1.5163037 444 -0 0.53407075
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35000 1.5534135 444 -0 0.54977871
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36000 1.5907054 444 -0 0.56548668
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37000 1.6296055 444 -0 0.58119464
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38000 1.6690167 444 -0 0.5969026
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39000 1.7082024 444 -0 0.61261057
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40000 1.7476796 444 -0 0.62831853
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41000 1.7847465 444 -0 0.64402649
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42000 1.8216975 444 -0 0.65973446
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43000 1.8594424 444 -0 0.67544242
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44000 1.8975401 444 -0 0.69115038
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45000 1.9361216 444 -0 0.70685835
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46000 1.9764821 444 -0 0.72256631
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47000 2.0221252 444 -0 0.73827427
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48000 2.0635337 444 -0 0.75398224
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49000 2.104472 444 -0 0.7696902
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50000 2.1447842 444 -0 0.78539816
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51000 2.1808558 444 -0 0.80110613
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52000 2.2180542 444 -0 0.81681409
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53000 2.2547243 444 -0 0.83252205
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54000 2.2934546 444 -0 0.84823002
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55000 2.3321909 444 -0 0.86393798
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56000 2.3732179 444 -0 0.87964594
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57000 2.4141133 444 -0 0.89535391
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58000 2.455667 444 -0 0.91106187
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59000 2.4983196 444 -0 0.92676983
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60000 2.5415086 444 -0 0.9424778
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61000 2.581342 444 -0 0.95818576
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62000 2.6215029 444 -0 0.97389372
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63000 2.6633884 444 -0 0.98960169
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64000 2.7048848 444 -0 1.0053096
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65000 2.7497607 444 -0 1.0210176
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66000 2.7952373 444 -0 1.0367256
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67000 2.8399748 444 -0 1.0524335
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68000 2.8851806 444 -0 1.0681415
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69000 2.9303317 444 -0 1.0838495
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70000 2.9815632 444 -0 1.0995574
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71000 3.0257986 444 -0 1.1152654
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72000 3.068788 444 -0 1.1309734
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73000 3.1130125 444 -0 1.1466813
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74000 3.1558178 444 -0 1.1623893
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75000 3.1993327 444 -0 1.1780972
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76000 3.2444469 444 -0 1.1938052
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77000 3.2901781 444 -0 1.2095132
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78000 3.3356302 444 -0 1.2252211
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79000 3.3814834 444 -0 1.2409291
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80000 3.4290631 444 -0 1.2566371
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81000 3.4715671 444 -0 1.272345
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82000 3.5136342 444 -0 1.288053
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83000 3.5566281 444 -0 1.303761
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84000 3.6001405 444 -0 1.3194689
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85000 3.6709788 888 -0 1.3351769
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86000 3.7652387 888 -0 1.3508848
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87000 3.8618109 888 -0 1.3665928
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88000 3.9546406 888 -0 1.3823008
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89000 4.0475587 888 -0 1.3980087
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90000 4.1424919 888 -0 1.4137167
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91000 4.2114594 888 -0 1.4294247
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92000 4.2842588 888 -0 1.4451326
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93000 4.3524161 888 -0 1.4608406
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94000 4.4204131 888 -0 1.4765485
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95000 4.4886628 888 -0 1.4922565
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96000 4.5588224 888 -0 1.5079645
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97000 4.6304943 888 -0 1.5236724
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98000 4.7018695 888 -0 1.5393804
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99000 4.774147 888 -0 1.5550884
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100000 4.847776 888 -0 1.5707963
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101000 4.9173562 888 -0 1.5865043
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102000 4.9886499 888 -0 1.6022123
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103000 5.0618801 888 -0 1.6179202
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104000 5.1331411 888 -0 1.6336282
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105000 5.205209 888 -0 1.6493361
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106000 5.2795148 888 -0 1.6650441
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107000 5.3523346 888 -0 1.6807521
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108000 5.4263886 888 -0 1.69646
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109000 5.5029416 888 -0 1.712168
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110000 5.5807033 888 -0 1.727876
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111000 5.6574852 888 -0 1.7435839
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112000 5.7320356 888 -0 1.7592919
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113000 5.8097178 888 -0 1.7749998
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114000 5.8858974 888 -0 1.7907078
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115000 5.9636528 888 -0 1.8064158
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116000 6.0421783 888 -0 1.8221237
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117000 6.12052 888 -0 1.8378317
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118000 6.2016349 888 -0 1.8535397
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119000 6.2834058 888 -0 1.8692476
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120000 6.3644485 888 -0 1.8849556
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121000 6.4398727 888 -0 1.9006636
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122000 6.5152081 888 -0 1.9163715
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123000 6.5916482 888 -0 1.9320795
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124000 6.6694407 888 -0 1.9477874
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125000 6.7474201 888 -0 1.9634954
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126000 6.8270768 888 -0 1.9792034
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127000 6.9060885 888 -0 1.9949113
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128000 6.9847809 888 -0 2.0106193
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129000 7.0660497 888 -0 2.0263273
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130000 7.1468939 888 -0 2.0420352
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131000 7.2275386 888 -0 2.0577432
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132000 7.3103515 888 -0 2.0734512
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133000 7.3904073 888 -0 2.0891591
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134000 7.4711333 888 -0 2.1048671
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135000 7.5529594 888 -0 2.120575
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136000 7.6399017 888 -0 2.136283
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137000 7.7263891 888 -0 2.151991
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138000 7.815523 888 -0 2.1676989
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139000 7.9041642 888 -0 2.1834069
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140000 7.9950145 888 -0 2.1991149
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141000 8.0776291 888 -0 2.2148228
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142000 8.1584715 888 -0 2.2305308
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143000 8.2409653 888 -0 2.2462387
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144000 8.326064 888 -0 2.2619467
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145000 8.4107211 888 -0 2.2776547
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146000 8.4946153 888 -0 2.2933626
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147000 8.5784663 888 -0 2.3090706
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148000 8.6648861 888 -0 2.3247786
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149000 8.7503472 888 -0 2.3404865
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150000 8.8378801 888 -0 2.3561945
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151000 8.9221381 888 -0 2.3719025
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152000 9.0101516 888 -0 2.3876104
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153000 9.0982387 888 -0 2.4033184
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154000 9.1851912 888 -0 2.4190263
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155000 9.2744741 888 -0 2.4347343
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156000 9.3697509 888 -0 2.4504423
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157000 9.4640354 888 -0 2.4661502
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158000 9.5594845 888 -0 2.4818582
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159000 9.6572972 888 -0 2.4975662
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160000 9.7543656 888 -0 2.5132741
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161000 9.8485073 888 -0 2.5289821
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162000 9.9446493 888 -0 2.54469
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163000 10.040013 888 -0 2.560398
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164000 10.137116 888 -0 2.576106
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165000 10.23506 888 -0 2.5918139
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166000 10.335537 888 -0 2.6075219
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167000 10.436607 888 -0 2.6232299
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168000 10.537429 888 -0 2.6389378
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169000 10.642458 888 -0 2.6546458
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170000 10.74705 1000 -0 2.6703538
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171000 10.857156 1000 -0 2.6860617
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172000 10.965939 1000 -0 2.7017697
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173000 11.076233 1000 -0 2.7174776
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174000 11.184172 1000 -0 2.7331856
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175000 11.293846 1000 -0 2.7488936
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176000 11.402493 1000 -0 2.7646015
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177000 11.513895 1000 -0 2.7803095
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178000 11.625438 1000 -0 2.7960175
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179000 11.738308 1000 -0 2.8117254
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180000 11.854793 1000 -0 2.8274334
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181000 11.968344 1000 -0 2.8431414
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182000 12.082268 1000 -0 2.8588493
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183000 12.196356 1000 -0 2.8745573
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184000 12.313359 1000 -0 2.8902652
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185000 12.429559 1000 -0 2.9059732
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186000 12.545853 1000 -0 2.9216812
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187000 12.661447 1000 -0 2.9373891
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188000 12.777355 1000 -0 2.9530971
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189000 12.894856 1000 -0 2.9688051
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190000 13.0103 1000 -0 2.984513
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191000 13.126221 1000 -0 3.000221
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192000 13.241507 1000 -0 3.0159289
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193000 13.356198 1000 -0 3.0316369
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194000 13.468168 1000 -0 3.0473449
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195000 13.582232 1000 -0 3.0630528
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196000 13.700446 1000 -0 3.0787608
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197000 13.816948 1000 -0 3.0944688
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198000 13.934106 1000 -0 3.1101767
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199000 14.053497 1000 -0 3.1258847
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200000 14.171799 1000 -0 3.1415927
|
|
Loop time of 14.1719 on 4 procs for 200000 steps with 1000 atoms
|
|
|
|
Performance: 57614.644 tau/day, 14112.479 timesteps/s, 14.112 Matom-step/s
|
|
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.46468 | 0.82686 | 1.2428 | 39.9 | 5.83
|
|
Neigh | 0.010644 | 0.013047 | 0.015567 | 2.0 | 0.09
|
|
Comm | 2.2447 | 2.716 | 3.2525 | 28.2 | 19.16
|
|
Output | 0.0040193 | 0.0057101 | 0.0084742 | 2.2 | 0.04
|
|
Modify | 7.9913 | 8.6193 | 9.394 | 20.9 | 60.82
|
|
Other | | 1.991 | | | 14.05
|
|
|
|
Nlocal: 250 ave 266 max 237 min
|
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
|
Nghost: 294 ave 335 max 253 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 960.25 ave 1454 max 492 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3841
|
|
Ave neighs/atom = 3.841
|
|
Neighbor list builds = 201
|
|
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) = 11.87 | 11.89 | 11.9 Mbytes
|
|
Step CPU Atoms KinEng v_theta
|
|
200000 0 1000 1.0060272 3.1415927
|
|
201000 0.11023112 1000 1.0117513 3.1573006
|
|
202000 0.22297119 1000 1.0121624 3.1730086
|
|
203000 0.33090251 1000 1.0099707 3.1887165
|
|
204000 0.43921623 1000 1.0099624 3.2044245
|
|
205000 0.54813391 1000 1.009398 3.2201325
|
|
206000 0.6597641 1000 0.99686298 3.2358404
|
|
207000 0.76806828 1000 0.96520673 3.2515484
|
|
208000 0.88217705 1000 0.96521294 3.2672564
|
|
209000 0.99810181 1000 0.96501099 3.2829643
|
|
210000 1.1113988 1000 0.96426624 3.2986723
|
|
211000 1.2252752 1000 0.9564358 3.3143802
|
|
212000 1.3381064 1000 0.95482019 3.3300882
|
|
213000 1.4513852 1000 0.9446233 3.3457962
|
|
214000 1.5630713 1000 0.92461651 3.3615041
|
|
215000 1.6785702 1000 0.92106646 3.3772121
|
|
216000 1.7937182 1000 0.92058667 3.3929201
|
|
217000 1.9092992 1000 0.91797493 3.408628
|
|
218000 2.0251567 1000 0.91351081 3.424336
|
|
219000 2.1419482 1000 0.91991749 3.440044
|
|
220000 2.258391 1000 0.92943198 3.4557519
|
|
221000 2.3747328 1000 0.93176684 3.4714599
|
|
222000 2.4930355 1000 0.92625008 3.4871678
|
|
223000 2.6111794 1000 0.9216243 3.5028758
|
|
224000 2.729971 1000 0.92332955 3.5185838
|
|
225000 2.8489286 1000 0.91963985 3.5342917
|
|
226000 2.97003 1000 0.91913679 3.5499997
|
|
227000 3.0874646 1000 0.92381436 3.5657077
|
|
228000 3.2089543 1000 0.93085242 3.5814156
|
|
229000 3.3281962 1000 0.92872221 3.5971236
|
|
230000 3.4476271 1000 0.92536664 3.6128316
|
|
231000 3.5681706 1000 0.92953138 3.6285395
|
|
232000 3.6911427 1000 0.93937257 3.6442475
|
|
233000 3.8115833 1000 0.95916002 3.6599554
|
|
234000 3.9301977 1000 0.96652709 3.6756634
|
|
235000 4.0481963 1000 0.96753364 3.6913714
|
|
236000 4.1684171 1000 0.96096249 3.7070793
|
|
237000 4.2874672 1000 0.97028893 3.7227873
|
|
238000 4.4072896 1000 0.95323014 3.7384953
|
|
239000 4.5292898 1000 0.94143454 3.7542032
|
|
240000 4.6529563 1000 0.9334569 3.7699112
|
|
241000 4.7701737 1000 0.93340822 3.7856191
|
|
242000 4.8891772 1000 0.93517762 3.8013271
|
|
243000 5.0078759 1000 0.92632745 3.8170351
|
|
244000 5.1260291 1000 0.91858996 3.832743
|
|
245000 5.2472736 1000 0.90006015 3.848451
|
|
246000 5.363907 1000 0.8850116 3.864159
|
|
247000 5.4838317 1000 0.87807775 3.8798669
|
|
248000 5.6039445 1000 0.85981326 3.8955749
|
|
249000 5.7262584 1000 0.85764597 3.9112829
|
|
250000 5.8488174 1000 0.86748856 3.9269908
|
|
251000 5.9665578 1000 0.85889952 3.9426988
|
|
252000 6.084021 1000 0.84476495 3.9584067
|
|
253000 6.203987 1000 0.84094974 3.9741147
|
|
254000 6.3221073 1000 0.82638568 3.9898227
|
|
255000 6.441682 1000 0.81449512 4.0055306
|
|
256000 6.5625653 1000 0.80130582 4.0212386
|
|
257000 6.6860772 1000 0.79100139 4.0369466
|
|
258000 6.8117355 1000 0.78531082 4.0526545
|
|
259000 6.9379959 1000 0.7678277 4.0683625
|
|
260000 7.0606907 1000 0.74798797 4.0840704
|
|
261000 7.1846943 1000 0.73902576 4.0997784
|
|
262000 7.3084818 1000 0.73326104 4.1154864
|
|
263000 7.4304296 1000 0.7370234 4.1311943
|
|
264000 7.5536012 1000 0.73817854 4.1469023
|
|
265000 7.6792395 1000 0.74675482 4.1626103
|
|
266000 7.8061753 1000 0.7480056 4.1783182
|
|
267000 7.9331093 1000 0.748671 4.1940262
|
|
268000 8.0593048 1000 0.74430146 4.2097342
|
|
269000 8.1888555 1000 0.73246199 4.2254421
|
|
270000 8.3184687 1000 0.71666285 4.2411501
|
|
271000 8.4489277 1000 0.69699332 4.256858
|
|
272000 8.5822473 1000 0.69724726 4.272566
|
|
273000 8.7148666 1000 0.69752702 4.288274
|
|
274000 8.8426159 1000 0.69393439 4.3039819
|
|
275000 8.9746848 1000 0.67961922 4.3196899
|
|
276000 9.1020134 1000 0.67808365 4.3353979
|
|
277000 9.232486 1000 0.66241302 4.3511058
|
|
278000 9.3607588 1000 0.65559661 4.3668138
|
|
279000 9.4879578 1000 0.64949975 4.3825218
|
|
280000 9.6142148 1000 0.65351945 4.3982297
|
|
281000 9.7437802 1000 0.66566267 4.4139377
|
|
282000 9.87097 1000 0.68284419 4.4296456
|
|
283000 9.9975944 1000 0.68906456 4.4453536
|
|
284000 10.124724 1000 0.69474503 4.4610616
|
|
285000 10.25369 1000 0.71686298 4.4767695
|
|
286000 10.38212 1000 0.70966561 4.4924775
|
|
287000 10.513274 1000 0.70173402 4.5081855
|
|
288000 10.641359 1000 0.69841037 4.5238934
|
|
289000 10.765608 1000 0.68947449 4.5396014
|
|
290000 10.893738 1000 0.68391661 4.5553093
|
|
291000 11.018982 1000 0.69112115 4.5710173
|
|
292000 11.146639 1000 0.70208247 4.5867253
|
|
293000 11.269392 1000 0.70044553 4.6024332
|
|
294000 11.39243 1000 0.69973655 4.6181412
|
|
295000 11.517741 1000 0.70719661 4.6338492
|
|
296000 11.643013 1000 0.69961909 4.6495571
|
|
297000 11.771064 1000 0.7038606 4.6652651
|
|
298000 11.899855 1000 0.70651383 4.6809731
|
|
299000 12.024499 1000 0.72028817 4.696681
|
|
300000 12.151124 1000 0.72141372 4.712389
|
|
301000 12.278902 1000 0.73011344 4.7280969
|
|
302000 12.402615 1000 0.74750506 4.7438049
|
|
303000 12.524021 1000 0.74362139 4.7595129
|
|
304000 12.645914 1000 0.73643471 4.7752208
|
|
305000 12.766721 1000 0.73250587 4.7909288
|
|
306000 12.945373 1000 0.72450933 4.8066368
|
|
307000 13.084062 1000 0.71650682 4.8223447
|
|
308000 13.210593 1000 0.71012044 4.8380527
|
|
309000 13.339536 1000 0.7045498 4.8537606
|
|
310000 13.477512 1000 0.69904261 4.8694686
|
|
311000 13.617832 1000 0.69370407 4.8851766
|
|
312000 13.802532 1000 0.70012261 4.9008845
|
|
313000 13.9682 1000 0.69796658 4.9165925
|
|
314000 14.139079 1000 0.70673901 4.9323005
|
|
315000 14.290205 1000 0.70285296 4.9480084
|
|
316000 14.414474 1000 0.69917788 4.9637164
|
|
317000 14.541743 1000 0.69153454 4.9794244
|
|
318000 14.672817 1000 0.69630312 4.9951323
|
|
319000 14.800594 1000 0.70732059 5.0108403
|
|
320000 14.982014 1000 0.71069744 5.0265482
|
|
321000 15.126459 1000 0.70982909 5.0422562
|
|
322000 15.264165 1000 0.70514067 5.0579642
|
|
323000 15.391036 1000 0.70591206 5.0736721
|
|
324000 15.518096 1000 0.70992653 5.0893801
|
|
325000 15.644416 1000 0.70605327 5.1050881
|
|
326000 15.772686 1000 0.70492617 5.120796
|
|
327000 15.899812 1000 0.69711977 5.136504
|
|
328000 16.050906 1000 0.68791974 5.152212
|
|
329000 16.197987 1000 0.68350425 5.1679199
|
|
330000 16.346901 1000 0.67886559 5.1836279
|
|
331000 16.511885 1000 0.6838106 5.1993358
|
|
332000 16.666556 1000 0.68570448 5.2150438
|
|
333000 16.820557 1000 0.68347768 5.2307518
|
|
334000 16.972048 1000 0.67352858 5.2464597
|
|
335000 17.171176 1000 0.67154375 5.2621677
|
|
336000 17.380218 1000 0.67050288 5.2778757
|
|
337000 17.561848 1000 0.66093797 5.2935836
|
|
338000 17.746525 1000 0.65261747 5.3092916
|
|
339000 17.926411 1000 0.65084314 5.3249995
|
|
340000 18.105197 1000 0.65003008 5.3407075
|
|
341000 18.235972 1000 0.65397536 5.3564155
|
|
342000 18.389741 1000 0.67129271 5.3721234
|
|
343000 18.604032 1000 0.68934086 5.3878314
|
|
344000 18.788879 1000 0.71225704 5.4035394
|
|
345000 18.935273 1000 0.72645711 5.4192473
|
|
346000 19.136926 1000 0.73153889 5.4349553
|
|
347000 19.310095 1000 0.74047453 5.4506633
|
|
348000 19.476545 1000 0.74508084 5.4663712
|
|
349000 19.599138 1000 0.74030176 5.4820792
|
|
350000 19.753114 1000 0.72037009 5.4977871
|
|
351000 19.893497 1000 0.71009934 5.5134951
|
|
352000 20.020982 1000 0.69475509 5.5292031
|
|
353000 20.149857 1000 0.68883962 5.544911
|
|
354000 20.278476 1000 0.68764856 5.560619
|
|
355000 20.407747 1000 0.6853423 5.576327
|
|
356000 20.53591 1000 0.69528948 5.5920349
|
|
357000 20.668654 1000 0.70787069 5.6077429
|
|
358000 20.802835 1000 0.70110924 5.6234508
|
|
359000 20.950394 1000 0.69356484 5.6391588
|
|
360000 21.076061 1000 0.69727901 5.6548668
|
|
361000 21.224785 1000 0.69878093 5.6705747
|
|
362000 21.416947 1000 0.70063124 5.6862827
|
|
363000 21.632619 1000 0.68842038 5.7019907
|
|
364000 21.836231 1000 0.68478573 5.7176986
|
|
365000 21.963636 1000 0.68232032 5.7334066
|
|
366000 22.092926 1000 0.66971225 5.7491146
|
|
367000 22.219251 1000 0.67006227 5.7648225
|
|
368000 22.344723 1000 0.6694355 5.7805305
|
|
369000 22.470654 1000 0.66622377 5.7962384
|
|
370000 22.59941 1000 0.66501888 5.8119464
|
|
371000 22.732869 1000 0.66108622 5.8276544
|
|
372000 22.859824 1000 0.65989005 5.8433623
|
|
373000 22.989282 1000 0.65277032 5.8590703
|
|
374000 23.116089 1000 0.64599939 5.8747783
|
|
375000 23.243733 1000 0.64279675 5.8904862
|
|
376000 23.371971 1000 0.64321129 5.9061942
|
|
377000 23.505382 1000 0.65596736 5.9219022
|
|
378000 23.638755 1000 0.68055295 5.9376101
|
|
379000 23.770714 1000 0.71147476 5.9533181
|
|
380000 23.906376 1000 0.7478441 5.969026
|
|
381000 24.040685 1000 0.76216879 5.984734
|
|
382000 24.173446 1000 0.78574658 6.000442
|
|
383000 24.30114 1000 0.80947952 6.0161499
|
|
384000 24.426872 1000 0.81514681 6.0318579
|
|
385000 24.555905 1000 0.81469775 6.0475659
|
|
386000 24.684891 1000 0.80579609 6.0632738
|
|
387000 24.811946 1000 0.79952446 6.0789818
|
|
388000 24.940028 1000 0.78668384 6.0946897
|
|
389000 25.061479 1000 0.78375511 6.1103977
|
|
390000 25.18315 1000 0.78124583 6.1261057
|
|
391000 25.303012 1000 0.77072038 6.1418136
|
|
392000 25.423275 1000 0.75748297 6.1575216
|
|
393000 25.542996 1000 0.74703682 6.1732296
|
|
394000 25.661826 1000 0.74135384 6.1889375
|
|
395000 25.782254 1000 0.73344196 6.2046455
|
|
396000 25.903156 1000 0.72305463 6.2203535
|
|
397000 26.026207 1000 0.71221263 6.2360614
|
|
398000 26.145498 1000 0.70602241 6.2517694
|
|
399000 26.266146 1000 0.69822375 6.2674773
|
|
400000 26.387762 1000 0.69567985 6.2831853
|
|
Loop time of 26.3878 on 4 procs for 200000 steps with 1000 atoms
|
|
|
|
Performance: 30942.580 tau/day, 7579.263 timesteps/s, 7.579 Matom-step/s
|
|
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.6871 | 2.8172 | 3.925 | 64.8 | 10.68
|
|
Neigh | 0.017325 | 0.021917 | 0.026669 | 3.1 | 0.08
|
|
Comm | 4.7404 | 6.0917 | 7.4409 | 54.5 | 23.09
|
|
Output | 0.0043138 | 0.0065642 | 0.0087622 | 1.9 | 0.02
|
|
Modify | 13.258 | 14.716 | 16.132 | 35.6 | 55.77
|
|
Other | | 2.735 | | | 10.36
|
|
|
|
Nlocal: 250 ave 257 max 241 min
|
|
Histogram: 1 0 0 0 0 1 0 1 0 1
|
|
Nghost: 387.5 ave 477 max 299 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 1233.5 ave 1523 max 917 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 4934
|
|
Ave neighs/atom = 4.934
|
|
Neighbor list builds = 168
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:40
|