643 lines
37 KiB
Groff
643 lines
37 KiB
Groff
LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
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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/atomonly/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. (../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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#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 (../output.cpp:904)
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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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@article{Monti2022,
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author = {Monti, Joseph M. and Clemmer, Joel T. and Srivastava,
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Ishan and Silbert, Leonardo E. and Grest, Gary S.
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and Lechman, Jeremy B.},
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title = {Large-scale frictionless jamming with power-law particle
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size distributions},
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journal = {Phys. Rev. E},
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volume = {106}
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issue = {3}
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year = {2022}
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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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Particle insertion: 444 every 84653 steps, 1000 by step 169307
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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 0.081165379 444 -0 0.015707963
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2000 0.15754332 444 -0 0.031415927
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3000 0.23012784 444 -0 0.04712389
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4000 0.30324079 444 -0 0.062831853
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5000 0.37566627 444 -0 0.078539816
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6000 0.4478183 444 -0 0.09424778
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7000 0.52130598 444 -0 0.10995574
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8000 0.59583276 444 -0 0.12566371
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9000 0.67333641 444 -0 0.14137167
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10000 0.75133989 444 -0 0.15707963
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11000 0.88621821 444 -0 0.1727876
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12000 0.96223543 444 -0 0.18849556
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13000 1.0406719 444 -0 0.20420352
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14000 1.1209824 444 -0 0.21991149
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15000 1.2017612 444 -0 0.23561945
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16000 1.2818653 444 -0 0.25132741
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17000 1.36192 444 -0 0.26703538
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18000 1.4377702 444 -0 0.28274334
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19000 1.5144381 444 -0 0.2984513
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20000 1.5913902 444 -0 0.31415927
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21000 1.6673472 444 -0 0.32986723
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22000 1.7434481 444 -0 0.34557519
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23000 1.8190585 444 -0 0.36128316
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24000 1.8962389 444 -0 0.37699112
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25000 1.9736636 444 -0 0.39269908
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26000 2.0534547 444 -0 0.40840704
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27000 2.1298466 444 -0 0.42411501
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28000 2.206882 444 -0 0.43982297
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29000 2.2836177 444 -0 0.45553093
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30000 2.4525793 444 -0 0.4712389
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31000 2.528444 444 -0 0.48694686
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32000 2.6062516 444 -0 0.50265482
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33000 2.6838811 444 -0 0.51836279
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34000 2.7618967 444 -0 0.53407075
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35000 3.1234167 444 -0 0.54977871
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36000 3.1992217 444 -0 0.56548668
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37000 3.2744137 444 -0 0.58119464
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38000 3.3504088 444 -0 0.5969026
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39000 3.4259728 444 -0 0.61261057
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40000 3.5020768 444 -0 0.62831853
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41000 3.5794542 444 -0 0.64402649
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42000 3.657433 444 -0 0.65973446
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43000 3.7353763 444 -0 0.67544242
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44000 3.8131676 444 -0 0.69115038
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45000 3.8924163 444 -0 0.70685835
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46000 3.973914 444 -0 0.72256631
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47000 4.0525907 444 -0 0.73827427
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48000 4.131257 444 -0 0.75398224
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49000 4.2096226 444 -0 0.7696902
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50000 4.2879179 444 -0 0.78539816
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51000 4.3673368 444 -0 0.80110613
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52000 4.4496186 444 -0 0.81681409
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53000 4.5285675 444 -0 0.83252205
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54000 4.6132205 444 -0 0.84823002
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55000 4.6992461 444 -0 0.86393798
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56000 4.7864008 444 -0 0.87964594
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57000 4.8715403 444 -0 0.89535391
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58000 4.9547161 444 -0 0.91106187
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59000 5.0403186 444 -0 0.92676983
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60000 5.123722 444 -0 0.9424778
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61000 5.2068168 444 -0 0.95818576
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62000 5.2899206 444 -0 0.97389372
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63000 5.3725203 444 -0 0.98960169
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64000 5.4561614 444 -0 1.0053096
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65000 5.5399537 444 -0 1.0210176
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66000 5.6233183 444 -0 1.0367256
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67000 5.7075311 444 -0 1.0524335
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68000 5.7921332 444 -0 1.0681415
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69000 5.8772289 444 -0 1.0838495
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70000 5.9626083 444 -0 1.0995574
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71000 6.0468013 444 -0 1.1152654
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72000 6.1325358 444 -0 1.1309734
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73000 6.217391 444 -0 1.1466813
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74000 6.3029286 444 -0 1.1623893
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75000 6.3892387 444 -0 1.1780972
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76000 6.4757637 444 -0 1.1938052
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77000 6.5633899 444 -0 1.2095132
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78000 6.6494516 444 -0 1.2252211
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79000 6.7363426 444 -0 1.2409291
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80000 6.8243808 444 -0 1.2566371
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81000 6.9120999 444 -0 1.272345
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82000 7.0004402 444 -0 1.288053
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83000 7.0882632 444 -0 1.303761
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84000 7.176153 444 -0 1.3194689
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85000 7.2980017 888 -0 1.3351769
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86000 7.4665034 888 -0 1.3508848
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87000 7.634481 888 -0 1.3665928
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88000 7.8021372 888 -0 1.3823008
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89000 7.9705032 888 -0 1.3980087
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90000 8.1395213 888 -0 1.4137167
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91000 8.3093436 888 -0 1.4294247
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92000 8.4791404 888 -0 1.4451326
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93000 8.6448257 888 -0 1.4608406
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94000 8.8096695 888 -0 1.4765485
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95000 8.9806056 888 -0 1.4922565
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96000 9.1479017 888 -0 1.5079645
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97000 9.3159102 888 -0 1.5236724
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98000 9.4817887 888 -0 1.5393804
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99000 9.6484134 888 -0 1.5550884
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100000 9.8145145 888 -0 1.5707963
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101000 9.9833565 888 -0 1.5865043
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102000 10.153126 888 -0 1.6022123
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103000 10.32344 888 -0 1.6179202
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104000 10.493544 888 -0 1.6336282
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105000 10.663787 888 -0 1.6493361
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106000 10.834335 888 -0 1.6650441
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107000 11.004695 888 -0 1.6807521
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108000 11.175239 888 -0 1.69646
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109000 11.350053 888 -0 1.712168
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110000 11.525953 888 -0 1.727876
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111000 11.702706 888 -0 1.7435839
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112000 11.880308 888 -0 1.7592919
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113000 12.058561 888 -0 1.7749998
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114000 12.236372 888 -0 1.7907078
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115000 12.414617 888 -0 1.8064158
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116000 12.592501 888 -0 1.8221237
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117000 12.770926 888 -0 1.8378317
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118000 12.949072 888 -0 1.8535397
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119000 13.128801 888 -0 1.8692476
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120000 13.311101 888 -0 1.8849556
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121000 13.489781 888 -0 1.9006636
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122000 13.669833 888 -0 1.9163715
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123000 13.85109 888 -0 1.9320795
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124000 14.032358 888 -0 1.9477874
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125000 14.213661 888 -0 1.9634954
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126000 14.393846 888 -0 1.9792034
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127000 14.574645 888 -0 1.9949113
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128000 14.755261 888 -0 2.0106193
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129000 14.939145 888 -0 2.0263273
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130000 15.123073 888 -0 2.0420352
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131000 15.303459 888 -0 2.0577432
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132000 15.484755 888 -0 2.0734512
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133000 15.665288 888 -0 2.0891591
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134000 15.845779 888 -0 2.1048671
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135000 16.026283 888 -0 2.120575
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136000 16.20857 888 -0 2.136283
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137000 16.39054 888 -0 2.151991
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138000 16.574105 888 -0 2.1676989
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139000 16.758949 888 -0 2.1834069
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140000 16.943594 888 -0 2.1991149
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141000 17.127119 888 -0 2.2148228
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142000 17.311688 888 -0 2.2305308
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143000 17.498924 888 -0 2.2462387
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144000 17.68621 888 -0 2.2619467
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145000 17.873463 888 -0 2.2776547
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146000 18.061679 888 -0 2.2933626
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147000 18.248264 888 -0 2.3090706
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148000 18.434172 888 -0 2.3247786
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149000 18.620894 888 -0 2.3404865
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150000 18.807222 888 -0 2.3561945
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151000 18.993959 888 -0 2.3719025
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152000 19.183597 888 -0 2.3876104
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153000 19.372979 888 -0 2.4033184
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154000 19.560741 888 -0 2.4190263
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155000 19.760386 888 -0 2.4347343
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156000 19.968774 888 -0 2.4504423
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157000 20.179252 888 -0 2.4661502
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158000 20.388599 888 -0 2.4818582
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159000 20.598976 888 -0 2.4975662
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160000 20.80891 888 -0 2.5132741
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161000 21.026202 888 -0 2.5289821
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162000 21.239367 888 -0 2.54469
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163000 21.452486 888 -0 2.560398
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164000 21.665343 888 -0 2.576106
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165000 21.879421 888 -0 2.5918139
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166000 22.093404 888 -0 2.6075219
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167000 22.307097 888 -0 2.6232299
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168000 22.521133 888 -0 2.6389378
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169000 22.735535 888 -0 2.6546458
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170000 22.968021 1000 -0 2.6703538
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171000 23.205371 1000 -0 2.6860617
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172000 23.44698 1000 -0 2.7017697
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173000 23.689107 1000 -0 2.7174776
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174000 23.930244 1000 -0 2.7331856
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175000 24.168568 1000 -0 2.7488936
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176000 24.405774 1000 -0 2.7646015
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177000 24.645769 1000 -0 2.7803095
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178000 24.886311 1000 -0 2.7960175
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179000 25.129675 1000 -0 2.8117254
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180000 25.375354 1000 -0 2.8274334
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181000 25.620074 1000 -0 2.8431414
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182000 25.867063 1000 -0 2.8588493
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183000 26.111737 1000 -0 2.8745573
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184000 26.356693 1000 -0 2.8902652
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185000 26.601965 1000 -0 2.9059732
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186000 26.847594 1000 -0 2.9216812
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187000 27.09479 1000 -0 2.9373891
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188000 27.343645 1000 -0 2.9530971
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189000 27.593252 1000 -0 2.9688051
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190000 27.84598 1000 -0 2.984513
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191000 28.097785 1000 -0 3.000221
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192000 28.347653 1000 -0 3.0159289
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193000 28.588968 1000 -0 3.0316369
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194000 28.82728 1000 -0 3.0473449
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195000 29.066565 1000 -0 3.0630528
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|
196000 29.309153 1000 -0 3.0787608
|
|
197000 29.894236 1000 -0 3.0944688
|
|
198000 30.138713 1000 -0 3.1101767
|
|
199000 30.381879 1000 -0 3.1258847
|
|
200000 30.627512 1000 -0 3.1415927
|
|
Loop time of 30.6275 on 1 procs for 200000 steps with 1000 atoms
|
|
|
|
Performance: 26659.225 tau/day, 6530.072 timesteps/s, 6.530 Matom-step/s
|
|
97.2% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 2.4017 | 2.4017 | 2.4017 | 0.0 | 7.84
|
|
Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 0.13
|
|
Comm | 0.35872 | 0.35872 | 0.35872 | 0.0 | 1.17
|
|
Output | 0.78641 | 0.78641 | 0.78641 | 0.0 | 2.57
|
|
Modify | 26.719 | 26.719 | 26.719 | 0.0 | 87.24
|
|
Other | | 0.3225 | | | 1.05
|
|
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 186 ave 186 max 186 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 3782 ave 3782 max 3782 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 3782
|
|
Ave neighs/atom = 3.782
|
|
Neighbor list builds = 200
|
|
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 1.0680935 3.1415927
|
|
201000 0.23768219 1000 1.0599937 3.1573006
|
|
202000 0.47603693 1000 1.0366355 3.1730086
|
|
203000 0.71459797 1000 1.0189286 3.1887165
|
|
204000 0.95145301 1000 1.001478 3.2044245
|
|
205000 1.1869146 1000 0.99637635 3.2201325
|
|
206000 1.4249684 1000 0.99361197 3.2358404
|
|
207000 1.6635344 1000 0.99529657 3.2515484
|
|
208000 1.8992251 1000 0.98997171 3.2672564
|
|
209000 2.1484862 1000 0.97666133 3.2829643
|
|
210000 2.4012768 1000 0.97683679 3.2986723
|
|
211000 2.6554877 1000 0.98150752 3.3143802
|
|
212000 2.9093673 1000 0.97585316 3.3300882
|
|
213000 3.161481 1000 0.97389688 3.3457962
|
|
214000 3.4184197 1000 0.96426468 3.3615041
|
|
215000 3.6711643 1000 0.96552353 3.3772121
|
|
216000 3.9243061 1000 0.97713174 3.3929201
|
|
217000 4.1757021 1000 0.97062546 3.408628
|
|
218000 4.4291788 1000 0.97111212 3.424336
|
|
219000 4.6819445 1000 0.97645659 3.440044
|
|
220000 4.9376967 1000 0.98148797 3.4557519
|
|
221000 5.1883947 1000 0.97386268 3.4714599
|
|
222000 5.4387287 1000 0.97322415 3.4871678
|
|
223000 5.6878448 1000 0.95781163 3.5028758
|
|
224000 5.9358535 1000 0.93919542 3.5185838
|
|
225000 6.1822635 1000 0.9313702 3.5342917
|
|
226000 6.4302601 1000 0.92788207 3.5499997
|
|
227000 6.6795172 1000 0.91026919 3.5657077
|
|
228000 6.9286832 1000 0.89557479 3.5814156
|
|
229000 7.1797845 1000 0.89173643 3.5971236
|
|
230000 7.432965 1000 0.89292723 3.6128316
|
|
231000 7.6848123 1000 0.89944536 3.6285395
|
|
232000 7.9361745 1000 0.89319113 3.6442475
|
|
233000 8.1896078 1000 0.89273543 3.6599554
|
|
234000 8.4447838 1000 0.87360829 3.6756634
|
|
235000 8.7028153 1000 0.86841591 3.6913714
|
|
236000 8.9582068 1000 0.86559907 3.7070793
|
|
237000 9.2150326 1000 0.86231762 3.7227873
|
|
238000 9.4701361 1000 0.85170772 3.7384953
|
|
239000 9.7272256 1000 0.85616849 3.7542032
|
|
240000 9.985268 1000 0.86809668 3.7699112
|
|
241000 10.243685 1000 0.88066532 3.7856191
|
|
242000 10.50579 1000 0.89440189 3.8013271
|
|
243000 10.768046 1000 0.8939512 3.8170351
|
|
244000 11.030389 1000 0.8963829 3.832743
|
|
245000 11.29267 1000 0.88074176 3.848451
|
|
246000 11.553505 1000 0.8733699 3.864159
|
|
247000 11.81124 1000 0.86130993 3.8798669
|
|
248000 12.068927 1000 0.86035503 3.8955749
|
|
249000 12.326723 1000 0.84878437 3.9112829
|
|
250000 12.584681 1000 0.83989297 3.9269908
|
|
251000 12.841147 1000 0.82781463 3.9426988
|
|
252000 13.101351 1000 0.8142641 3.9584067
|
|
253000 13.361975 1000 0.80683745 3.9741147
|
|
254000 13.621901 1000 0.809379 3.9898227
|
|
255000 13.879382 1000 0.81147846 4.0055306
|
|
256000 14.136754 1000 0.79574281 4.0212386
|
|
257000 14.393097 1000 0.78339098 4.0369466
|
|
258000 14.65084 1000 0.7799887 4.0526545
|
|
259000 14.909563 1000 0.7848995 4.0683625
|
|
260000 15.171732 1000 0.78284201 4.0840704
|
|
261000 15.434923 1000 0.7776263 4.0997784
|
|
262000 15.699673 1000 0.77405185 4.1154864
|
|
263000 15.964731 1000 0.78130382 4.1311943
|
|
264000 16.231068 1000 0.81006815 4.1469023
|
|
265000 16.494447 1000 0.79467298 4.1626103
|
|
266000 16.757296 1000 0.78592963 4.1783182
|
|
267000 17.020773 1000 0.76857233 4.1940262
|
|
268000 17.281914 1000 0.76483523 4.2097342
|
|
269000 17.543254 1000 0.76549297 4.2254421
|
|
270000 17.807266 1000 0.75564385 4.2411501
|
|
271000 18.083451 1000 0.75445102 4.256858
|
|
272000 18.34927 1000 0.7514406 4.272566
|
|
273000 18.6133 1000 0.75170218 4.288274
|
|
274000 18.874318 1000 0.76454717 4.3039819
|
|
275000 19.137188 1000 0.75991671 4.3196899
|
|
276000 19.398218 1000 0.75817752 4.3353979
|
|
277000 19.65797 1000 0.7621338 4.3511058
|
|
278000 19.917364 1000 0.77239256 4.3668138
|
|
279000 20.178778 1000 0.7667469 4.3825218
|
|
280000 20.441559 1000 0.75761494 4.3982297
|
|
281000 20.704047 1000 0.74370218 4.4139377
|
|
282000 20.967325 1000 0.734955 4.4296456
|
|
283000 21.226371 1000 0.72783614 4.4453536
|
|
284000 21.485188 1000 0.72349874 4.4610616
|
|
285000 21.742828 1000 0.71585562 4.4767695
|
|
286000 22.002099 1000 0.70846101 4.4924775
|
|
287000 22.262387 1000 0.69307445 4.5081855
|
|
288000 22.523992 1000 0.68469722 4.5238934
|
|
289000 22.786885 1000 0.67892956 4.5396014
|
|
290000 23.050769 1000 0.67872999 4.5553093
|
|
291000 23.313704 1000 0.6820098 4.5710173
|
|
292000 23.576713 1000 0.67663229 4.5867253
|
|
293000 23.828165 1000 0.67477934 4.6024332
|
|
294000 24.081047 1000 0.67452515 4.6181412
|
|
295000 24.335392 1000 0.67341495 4.6338492
|
|
296000 24.590438 1000 0.67888865 4.6495571
|
|
297000 24.84277 1000 0.68373518 4.6652651
|
|
298000 25.097993 1000 0.68612329 4.6809731
|
|
299000 25.355621 1000 0.68169877 4.696681
|
|
300000 25.612938 1000 0.68602699 4.712389
|
|
301000 25.866694 1000 0.68485644 4.7280969
|
|
302000 26.120968 1000 0.68101185 4.7438049
|
|
303000 26.374411 1000 0.67663031 4.7595129
|
|
304000 26.628686 1000 0.67771638 4.7752208
|
|
305000 26.881546 1000 0.67525788 4.7909288
|
|
306000 27.163762 1000 0.6709689 4.8066368
|
|
307000 27.421347 1000 0.68328286 4.8223447
|
|
308000 27.674664 1000 0.70273998 4.8380527
|
|
309000 27.937573 1000 0.70461978 4.8537606
|
|
310000 28.206728 1000 0.70307737 4.8694686
|
|
311000 28.473159 1000 0.70087936 4.8851766
|
|
312000 28.739452 1000 0.70449303 4.9008845
|
|
313000 29.001716 1000 0.71030367 4.9165925
|
|
314000 29.267562 1000 0.71113177 4.9323005
|
|
315000 29.533541 1000 0.71089537 4.9480084
|
|
316000 29.798996 1000 0.70713116 4.9637164
|
|
317000 30.068605 1000 0.71002087 4.9794244
|
|
318000 30.339303 1000 0.71804737 4.9951323
|
|
319000 30.609227 1000 0.71925831 5.0108403
|
|
320000 30.879193 1000 0.72835371 5.0265482
|
|
321000 31.147328 1000 0.7236586 5.0422562
|
|
322000 31.413246 1000 0.71432128 5.0579642
|
|
323000 31.675418 1000 0.70905325 5.0736721
|
|
324000 31.938939 1000 0.71323674 5.0893801
|
|
325000 32.20437 1000 0.72466784 5.1050881
|
|
326000 32.471213 1000 0.72956158 5.120796
|
|
327000 32.739168 1000 0.74478918 5.136504
|
|
328000 33.005983 1000 0.74404284 5.152212
|
|
329000 33.273193 1000 0.74051597 5.1679199
|
|
330000 33.541489 1000 0.73438585 5.1836279
|
|
331000 33.805988 1000 0.73023911 5.1993358
|
|
332000 34.071435 1000 0.7373459 5.2150438
|
|
333000 34.337809 1000 0.73137848 5.2307518
|
|
334000 34.602061 1000 0.72917991 5.2464597
|
|
335000 34.87065 1000 0.72945658 5.2621677
|
|
336000 35.140112 1000 0.72046325 5.2778757
|
|
337000 35.411283 1000 0.72224629 5.2935836
|
|
338000 35.681774 1000 0.72177721 5.3092916
|
|
339000 35.952034 1000 0.72852277 5.3249995
|
|
340000 36.220116 1000 0.73244024 5.3407075
|
|
341000 36.484799 1000 0.74123436 5.3564155
|
|
342000 36.752429 1000 0.74117339 5.3721234
|
|
343000 37.019401 1000 0.74360263 5.3878314
|
|
344000 37.284441 1000 0.74998018 5.4035394
|
|
345000 37.548209 1000 0.75026985 5.4192473
|
|
346000 37.812297 1000 0.74415875 5.4349553
|
|
347000 38.078351 1000 0.73219169 5.4506633
|
|
348000 38.343692 1000 0.72316753 5.4663712
|
|
349000 38.60829 1000 0.71747804 5.4820792
|
|
350000 38.873334 1000 0.72055215 5.4977871
|
|
351000 39.135591 1000 0.71525775 5.5134951
|
|
352000 39.397948 1000 0.7157435 5.5292031
|
|
353000 39.65874 1000 0.71883293 5.544911
|
|
354000 39.921649 1000 0.72106381 5.560619
|
|
355000 40.184118 1000 0.7126019 5.576327
|
|
356000 40.44828 1000 0.70018005 5.5920349
|
|
357000 40.711808 1000 0.6948238 5.6077429
|
|
358000 40.974553 1000 0.70261087 5.6234508
|
|
359000 41.240667 1000 0.70651692 5.6391588
|
|
360000 41.508869 1000 0.71812614 5.6548668
|
|
361000 41.775889 1000 0.72247116 5.6705747
|
|
362000 42.044747 1000 0.73675936 5.6862827
|
|
363000 42.311154 1000 0.75136966 5.7019907
|
|
364000 42.577458 1000 0.75745313 5.7176986
|
|
365000 42.846131 1000 0.7541109 5.7334066
|
|
366000 43.113639 1000 0.75340643 5.7491146
|
|
367000 43.3804 1000 0.74817232 5.7648225
|
|
368000 43.644839 1000 0.73555712 5.7805305
|
|
369000 43.907875 1000 0.72911144 5.7962384
|
|
370000 44.173474 1000 0.72223387 5.8119464
|
|
371000 44.435762 1000 0.72012879 5.8276544
|
|
372000 44.698339 1000 0.72050435 5.8433623
|
|
373000 44.96325 1000 0.72789287 5.8590703
|
|
374000 45.228536 1000 0.74234609 5.8747783
|
|
375000 45.49447 1000 0.74808952 5.8904862
|
|
376000 45.76007 1000 0.74096035 5.9061942
|
|
377000 46.027203 1000 0.74052775 5.9219022
|
|
378000 46.294627 1000 0.74206885 5.9376101
|
|
379000 46.567974 1000 0.74385723 5.9533181
|
|
380000 46.837323 1000 0.74901717 5.969026
|
|
381000 47.104723 1000 0.760668 5.984734
|
|
382000 47.37249 1000 0.76622105 6.000442
|
|
383000 47.642871 1000 0.77784236 6.0161499
|
|
384000 47.913238 1000 0.78443266 6.0318579
|
|
385000 48.179637 1000 0.77604024 6.0475659
|
|
386000 48.444304 1000 0.76126822 6.0632738
|
|
387000 48.708424 1000 0.74932674 6.0789818
|
|
388000 48.972518 1000 0.7394025 6.0946897
|
|
389000 49.236663 1000 0.73446106 6.1103977
|
|
390000 49.502321 1000 0.73226431 6.1261057
|
|
391000 49.772781 1000 0.72676072 6.1418136
|
|
392000 50.047483 1000 0.7283395 6.1575216
|
|
393000 50.308297 1000 0.7289238 6.1732296
|
|
394000 50.564792 1000 0.72479408 6.1889375
|
|
395000 50.819957 1000 0.71014812 6.2046455
|
|
396000 51.078032 1000 0.70351995 6.2203535
|
|
397000 51.336319 1000 0.70221306 6.2360614
|
|
398000 51.593057 1000 0.70748482 6.2517694
|
|
399000 51.853527 1000 0.7046252 6.2674773
|
|
400000 52.1092 1000 0.70581734 6.2831853
|
|
Loop time of 52.1092 on 1 procs for 200000 steps with 1000 atoms
|
|
|
|
Performance: 15669.134 tau/day, 3838.093 timesteps/s, 3.838 Matom-step/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 7.7952 | 7.7952 | 7.7952 | 0.0 | 14.96
|
|
Neigh | 0.062504 | 0.062504 | 0.062504 | 0.0 | 0.12
|
|
Comm | 1.0937 | 1.0937 | 1.0937 | 0.0 | 2.10
|
|
Output | 0.0038447 | 0.0038447 | 0.0038447 | 0.0 | 0.01
|
|
Modify | 42.69 | 42.69 | 42.69 | 0.0 | 81.92
|
|
Other | | 0.4642 | | | 0.89
|
|
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 285 ave 285 max 285 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 5094 ave 5094 max 5094 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 5094
|
|
Ave neighs/atom = 5.094
|
|
Neighbor list builds = 158
|
|
Dangerous builds = 0
|
|
Total wall time: 0:01:22
|