forked from lijiext/lammps
603 lines
31 KiB
Groff
603 lines
31 KiB
Groff
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LAMMPS (27 Nov 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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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} bin
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neighbor 0.6 bin
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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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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 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/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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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:705)
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thermo_modify flush yes lost warn
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run 200000
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Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 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 0.15327144 444 -0 0.015707963
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2000 0.30070925 444 -0 0.031415927
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3000 0.44653535 444 -0 0.04712389
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4000 0.59226131 444 -0 0.062831853
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5000 0.73794818 444 -0 0.078539816
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6000 0.88327622 444 -0 0.09424778
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7000 1.0286083 444 -0 0.10995574
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8000 1.1740625 444 -0 0.12566371
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9000 1.3224797 444 -0 0.14137167
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10000 1.4717772 444 -0 0.15707963
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11000 1.6204555 444 -0 0.1727876
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12000 1.7690799 444 -0 0.18849556
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13000 1.918304 444 -0 0.20420352
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14000 2.0670426 444 -0 0.21991149
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15000 2.2157068 444 -0 0.23561945
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16000 2.3642888 444 -0 0.25132741
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17000 2.5129776 444 -0 0.26703538
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18000 2.6614521 444 -0 0.28274334
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19000 2.8100598 444 -0 0.2984513
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20000 2.9591351 444 -0 0.31415927
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21000 3.1073661 444 -0 0.32986723
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22000 3.2557554 444 -0 0.34557519
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23000 3.4041324 444 -0 0.36128316
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24000 3.5526814 444 -0 0.37699112
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25000 3.700824 444 -0 0.39269908
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26000 3.8496137 444 -0 0.40840704
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27000 3.9986103 444 -0 0.42411501
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28000 4.1475384 444 -0 0.43982297
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29000 4.2963772 444 -0 0.45553093
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30000 4.4454341 444 -0 0.4712389
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31000 4.5942066 444 -0 0.48694686
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32000 4.7434044 444 -0 0.50265482
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33000 4.893549 444 -0 0.51836279
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34000 5.0427935 444 -0 0.53407075
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35000 5.1920972 444 -0 0.54977871
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36000 5.3411844 444 -0 0.56548668
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37000 5.4904606 444 -0 0.58119464
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38000 5.6397707 444 -0 0.5969026
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39000 5.7900345 444 -0 0.61261057
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40000 5.9405882 444 -0 0.62831853
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41000 6.089345 444 -0 0.64402649
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42000 6.2388933 444 -0 0.65973446
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43000 6.3888056 444 -0 0.67544242
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44000 6.5379841 444 -0 0.69115038
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45000 6.6875141 444 -0 0.70685835
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46000 6.8370855 444 -0 0.72256631
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47000 6.9866009 444 -0 0.73827427
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48000 7.1364653 444 -0 0.75398224
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49000 7.2859883 444 -0 0.7696902
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50000 7.4368248 444 -0 0.78539816
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51000 7.5870779 444 -0 0.80110613
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52000 7.7370813 444 -0 0.81681409
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53000 7.8879561 444 -0 0.83252205
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54000 8.0383027 444 -0 0.84823002
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55000 8.1916294 444 -0 0.86393798
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56000 8.3458471 444 -0 0.87964594
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57000 8.5010631 444 -0 0.89535391
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58000 8.6560545 444 -0 0.91106187
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59000 8.8110209 444 -0 0.92676983
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60000 8.9674675 444 -0 0.9424778
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61000 9.1231239 444 -0 0.95818576
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62000 9.2785382 444 -0 0.97389372
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63000 9.4343674 444 -0 0.98960169
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64000 9.5911541 444 -0 1.0053096
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65000 9.7477772 444 -0 1.0210176
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66000 9.9050307 444 -0 1.0367256
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67000 10.063978 444 -0 1.0524335
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68000 10.221835 444 -0 1.0681415
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69000 10.37944 444 -0 1.0838495
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70000 10.537409 444 -0 1.0995574
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71000 10.695649 444 -0 1.1152654
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72000 10.85453 444 -0 1.1309734
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73000 11.013438 444 -0 1.1466813
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74000 11.172689 444 -0 1.1623893
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75000 11.332172 444 -0 1.1780972
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76000 11.492824 444 -0 1.1938052
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77000 11.653915 444 -0 1.2095132
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78000 11.815798 444 -0 1.2252211
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79000 11.97868 444 -0 1.2409291
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80000 12.141392 444 -0 1.2566371
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81000 12.30536 444 -0 1.272345
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82000 12.468797 444 -0 1.288053
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83000 12.633028 444 -0 1.303761
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84000 12.797936 444 -0 1.3194689
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85000 13.019726 888 -0 1.3351769
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86000 13.333436 888 -0 1.3508848
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87000 13.648179 888 -0 1.3665928
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88000 13.962435 888 -0 1.3823008
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89000 14.276158 888 -0 1.3980087
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90000 14.590669 888 -0 1.4137167
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91000 14.904268 888 -0 1.4294247
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92000 15.216788 888 -0 1.4451326
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93000 15.529868 888 -0 1.4608406
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94000 15.843157 888 -0 1.4765485
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95000 16.156564 888 -0 1.4922565
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96000 16.469569 888 -0 1.5079645
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97000 16.784048 888 -0 1.5236724
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98000 17.100451 888 -0 1.5393804
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99000 17.416338 888 -0 1.5550884
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100000 17.733482 888 -0 1.5707963
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101000 18.052522 888 -0 1.5865043
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102000 18.371428 888 -0 1.6022123
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103000 18.690222 888 -0 1.6179202
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104000 19.009665 888 -0 1.6336282
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105000 19.328189 888 -0 1.6493361
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106000 19.647804 888 -0 1.6650441
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107000 19.96805 888 -0 1.6807521
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108000 20.286857 888 -0 1.69646
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109000 20.607965 888 -0 1.712168
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110000 20.931749 888 -0 1.727876
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111000 21.251903 888 -0 1.7435839
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112000 21.572158 888 -0 1.7592919
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113000 21.892612 888 -0 1.7749998
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114000 22.214408 888 -0 1.7907078
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115000 22.535498 888 -0 1.8064158
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116000 22.856752 888 -0 1.8221237
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117000 23.178885 888 -0 1.8378317
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118000 23.501127 888 -0 1.8535397
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119000 23.8241 888 -0 1.8692476
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120000 24.147258 888 -0 1.8849556
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121000 24.472969 888 -0 1.9006636
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122000 24.799108 888 -0 1.9163715
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123000 25.125275 888 -0 1.9320795
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124000 25.453866 888 -0 1.9477874
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125000 25.784766 888 -0 1.9634954
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126000 26.117013 888 -0 1.9792034
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127000 26.448734 888 -0 1.9949113
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128000 26.780032 888 -0 2.0106193
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129000 27.113678 888 -0 2.0263273
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130000 27.450001 888 -0 2.0420352
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131000 27.782047 888 -0 2.0577432
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132000 28.114287 888 -0 2.0734512
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133000 28.446648 888 -0 2.0891591
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134000 28.780438 888 -0 2.1048671
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135000 29.116443 888 -0 2.120575
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136000 29.451848 888 -0 2.136283
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137000 29.787778 888 -0 2.151991
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138000 30.12804 888 -0 2.1676989
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139000 30.46814 888 -0 2.1834069
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140000 30.808946 888 -0 2.1991149
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141000 31.147584 888 -0 2.2148228
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142000 31.486475 888 -0 2.2305308
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143000 31.826754 888 -0 2.2462387
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144000 32.165796 888 -0 2.2619467
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145000 32.506074 888 -0 2.2776547
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146000 32.847604 888 -0 2.2933626
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147000 33.188988 888 -0 2.3090706
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148000 33.532869 888 -0 2.3247786
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149000 33.876629 888 -0 2.3404865
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150000 34.221172 888 -0 2.3561945
|
||
|
|
151000 34.562559 888 -0 2.3719025
|
||
|
|
152000 34.904679 888 -0 2.3876104
|
||
|
|
153000 35.247727 888 -0 2.4033184
|
||
|
|
154000 35.591228 888 -0 2.4190263
|
||
|
|
155000 35.949192 888 -0 2.4347343
|
||
|
|
156000 36.320157 888 -0 2.4504423
|
||
|
|
157000 36.693571 888 -0 2.4661502
|
||
|
|
158000 37.069463 888 -0 2.4818582
|
||
|
|
159000 37.44221 888 -0 2.4975662
|
||
|
|
160000 37.81863 888 -0 2.5132741
|
||
|
|
161000 38.195121 888 -0 2.5289821
|
||
|
|
162000 38.573424 888 -0 2.54469
|
||
|
|
163000 38.950044 888 -0 2.560398
|
||
|
|
164000 39.331977 888 -0 2.576106
|
||
|
|
165000 39.714367 888 -0 2.5918139
|
||
|
|
166000 40.097099 888 -0 2.6075219
|
||
|
|
167000 40.477443 888 -0 2.6232299
|
||
|
|
168000 40.860404 888 -0 2.6389378
|
||
|
|
169000 41.244357 888 -0 2.6546458
|
||
|
|
170000 41.658126 1000 -0 2.6703538
|
||
|
|
171000 42.082517 1000 -0 2.6860617
|
||
|
|
172000 42.507502 1000 -0 2.7017697
|
||
|
|
173000 42.93363 1000 -0 2.7174776
|
||
|
|
174000 43.361133 1000 -0 2.7331856
|
||
|
|
175000 43.792381 1000 -0 2.7488936
|
||
|
|
176000 44.223827 1000 -0 2.7646015
|
||
|
|
177000 44.656581 1000 -0 2.7803095
|
||
|
|
178000 45.087615 1000 -0 2.7960175
|
||
|
|
179000 45.521129 1000 -0 2.8117254
|
||
|
|
180000 45.957808 1000 -0 2.8274334
|
||
|
|
181000 46.391451 1000 -0 2.8431414
|
||
|
|
182000 46.825486 1000 -0 2.8588493
|
||
|
|
183000 47.26091 1000 -0 2.8745573
|
||
|
|
184000 47.694263 1000 -0 2.8902652
|
||
|
|
185000 48.123312 1000 -0 2.9059732
|
||
|
|
186000 48.554081 1000 -0 2.9216812
|
||
|
|
187000 48.982617 1000 -0 2.9373891
|
||
|
|
188000 49.414355 1000 -0 2.9530971
|
||
|
|
189000 49.84753 1000 -0 2.9688051
|
||
|
|
190000 50.284462 1000 -0 2.984513
|
||
|
|
191000 50.71899 1000 -0 3.000221
|
||
|
|
192000 51.157278 1000 -0 3.0159289
|
||
|
|
193000 51.586171 1000 -0 3.0316369
|
||
|
|
194000 52.011691 1000 -0 3.0473449
|
||
|
|
195000 52.437732 1000 -0 3.0630528
|
||
|
|
196000 52.863703 1000 -0 3.0787608
|
||
|
|
197000 53.290403 1000 -0 3.0944688
|
||
|
|
198000 53.7191 1000 -0 3.1101767
|
||
|
|
199000 54.147195 1000 -0 3.1258847
|
||
|
|
200000 54.575967 1000 -0 3.1415927
|
||
|
|
Loop time of 54.576 on 1 procs for 200000 steps with 1000 atoms
|
||
|
|
|
||
|
|
Performance: 14960.907 tau/day, 3664.615 timesteps/s
|
||
|
|
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 3.7989 | 3.7989 | 3.7989 | 0.0 | 6.96
|
||
|
|
Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.12
|
||
|
|
Comm | 0.63734 | 0.63734 | 0.63734 | 0.0 | 1.17
|
||
|
|
Output | 0.0049303 | 0.0049303 | 0.0049303 | 0.0 | 0.01
|
||
|
|
Modify | 49.1 | 49.1 | 49.1 | 0.0 | 89.97
|
||
|
|
Other | | 0.9668 | | | 1.77
|
||
|
|
|
||
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 196 ave 196 max 196 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 3910 ave 3910 max 3910 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 3910
|
||
|
|
Ave neighs/atom = 3.91
|
||
|
|
Neighbor list builds = 219
|
||
|
|
Dangerous builds = 0
|
||
|
|
unfix ins
|
||
|
|
run 200000
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes
|
||
|
|
Step CPU Atoms KinEng v_theta
|
||
|
|
200000 0 1000 0.93873133 3.1415927
|
||
|
|
201000 0.4261198 1000 0.93239566 3.1573006
|
||
|
|
202000 0.84928846 1000 0.90333835 3.1730086
|
||
|
|
203000 1.2720087 1000 0.89351493 3.1887165
|
||
|
|
204000 1.6929317 1000 0.87648478 3.2044245
|
||
|
|
205000 2.114043 1000 0.86818482 3.2201325
|
||
|
|
206000 2.5357664 1000 0.86033251 3.2358404
|
||
|
|
207000 2.9579847 1000 0.85442625 3.2515484
|
||
|
|
208000 3.3812878 1000 0.8517451 3.2672564
|
||
|
|
209000 3.8124611 1000 0.84406987 3.2829643
|
||
|
|
210000 4.2440236 1000 0.83964642 3.2986723
|
||
|
|
211000 4.6781921 1000 0.82994066 3.3143802
|
||
|
|
212000 5.1116509 1000 0.82908369 3.3300882
|
||
|
|
213000 5.5468135 1000 0.83115482 3.3457962
|
||
|
|
214000 5.9802556 1000 0.82680518 3.3615041
|
||
|
|
215000 6.4107294 1000 0.8223909 3.3772121
|
||
|
|
216000 6.8419023 1000 0.81872537 3.3929201
|
||
|
|
217000 7.2763367 1000 0.82446065 3.408628
|
||
|
|
218000 7.7160695 1000 0.82278874 3.424336
|
||
|
|
219000 8.1540956 1000 0.83017397 3.440044
|
||
|
|
220000 8.5917952 1000 0.82232305 3.4557519
|
||
|
|
221000 9.0296218 1000 0.82584132 3.4714599
|
||
|
|
222000 9.4719794 1000 0.82143909 3.4871678
|
||
|
|
223000 9.9180939 1000 0.82925587 3.5028758
|
||
|
|
224000 10.361852 1000 0.84546265 3.5185838
|
||
|
|
225000 10.803539 1000 0.84436452 3.5342917
|
||
|
|
226000 11.248456 1000 0.84849375 3.5499997
|
||
|
|
227000 11.695092 1000 0.8409057 3.5657077
|
||
|
|
228000 12.136044 1000 0.83139305 3.5814156
|
||
|
|
229000 12.579807 1000 0.83098473 3.5971236
|
||
|
|
230000 13.02219 1000 0.81335147 3.6128316
|
||
|
|
231000 13.463863 1000 0.78946649 3.6285395
|
||
|
|
232000 13.906293 1000 0.78807613 3.6442475
|
||
|
|
233000 14.348807 1000 0.79086655 3.6599554
|
||
|
|
234000 14.793175 1000 0.79358862 3.6756634
|
||
|
|
235000 15.238316 1000 0.79444252 3.6913714
|
||
|
|
236000 15.683342 1000 0.79392156 3.7070793
|
||
|
|
237000 16.12611 1000 0.80416034 3.7227873
|
||
|
|
238000 16.5711 1000 0.80365093 3.7384953
|
||
|
|
239000 17.014355 1000 0.80860323 3.7542032
|
||
|
|
240000 17.454467 1000 0.80245788 3.7699112
|
||
|
|
241000 17.89162 1000 0.79602568 3.7856191
|
||
|
|
242000 18.330859 1000 0.79023692 3.8013271
|
||
|
|
243000 18.769301 1000 0.79066782 3.8170351
|
||
|
|
244000 19.211293 1000 0.77671368 3.832743
|
||
|
|
245000 19.651443 1000 0.77121874 3.848451
|
||
|
|
246000 20.092102 1000 0.74658977 3.864159
|
||
|
|
247000 20.532732 1000 0.73825017 3.8798669
|
||
|
|
248000 20.975646 1000 0.7187986 3.8955749
|
||
|
|
249000 21.418807 1000 0.71707058 3.9112829
|
||
|
|
250000 21.862497 1000 0.72983635 3.9269908
|
||
|
|
251000 22.311832 1000 0.7355358 3.9426988
|
||
|
|
252000 22.75883 1000 0.74427811 3.9584067
|
||
|
|
253000 23.203455 1000 0.74968093 3.9741147
|
||
|
|
254000 23.651472 1000 0.75350303 3.9898227
|
||
|
|
255000 24.102152 1000 0.75617916 4.0055306
|
||
|
|
256000 24.554236 1000 0.74949839 4.0212386
|
||
|
|
257000 25.008718 1000 0.73534118 4.0369466
|
||
|
|
258000 25.461913 1000 0.73761942 4.0526545
|
||
|
|
259000 25.916674 1000 0.75485851 4.0683625
|
||
|
|
260000 26.373941 1000 0.77147511 4.0840704
|
||
|
|
261000 26.832072 1000 0.76658917 4.0997784
|
||
|
|
262000 27.28741 1000 0.76441563 4.1154864
|
||
|
|
263000 27.742157 1000 0.74449444 4.1311943
|
||
|
|
264000 28.192718 1000 0.7403314 4.1469023
|
||
|
|
265000 28.642541 1000 0.74262656 4.1626103
|
||
|
|
266000 29.09406 1000 0.74117022 4.1783182
|
||
|
|
267000 29.547747 1000 0.73877643 4.1940262
|
||
|
|
268000 29.998243 1000 0.75062626 4.2097342
|
||
|
|
269000 30.449751 1000 0.74649396 4.2254421
|
||
|
|
270000 30.901232 1000 0.75371324 4.2411501
|
||
|
|
271000 31.354755 1000 0.75254842 4.256858
|
||
|
|
272000 31.810717 1000 0.74245946 4.272566
|
||
|
|
273000 32.265754 1000 0.73056023 4.288274
|
||
|
|
274000 32.719719 1000 0.72004393 4.3039819
|
||
|
|
275000 33.173929 1000 0.70665742 4.3196899
|
||
|
|
276000 33.628581 1000 0.69417262 4.3353979
|
||
|
|
277000 34.080936 1000 0.67343474 4.3511058
|
||
|
|
278000 34.532053 1000 0.66922758 4.3668138
|
||
|
|
279000 34.985569 1000 0.66239909 4.3825218
|
||
|
|
280000 35.443496 1000 0.66406486 4.3982297
|
||
|
|
281000 35.901536 1000 0.67123654 4.4139377
|
||
|
|
282000 36.357765 1000 0.67660885 4.4296456
|
||
|
|
283000 36.811956 1000 0.6809288 4.4453536
|
||
|
|
284000 37.266937 1000 0.69561154 4.4610616
|
||
|
|
285000 37.720866 1000 0.70874512 4.4767695
|
||
|
|
286000 38.177032 1000 0.72957833 4.4924775
|
||
|
|
287000 38.633109 1000 0.72891066 4.5081855
|
||
|
|
288000 39.086933 1000 0.72673285 4.5238934
|
||
|
|
289000 39.538699 1000 0.72583062 4.5396014
|
||
|
|
290000 39.991294 1000 0.7209406 4.5553093
|
||
|
|
291000 40.437987 1000 0.70642559 4.5710173
|
||
|
|
292000 40.885753 1000 0.69074151 4.5867253
|
||
|
|
293000 41.326601 1000 0.68041469 4.6024332
|
||
|
|
294000 41.763719 1000 0.6712034 4.6181412
|
||
|
|
295000 42.198532 1000 0.66140336 4.6338492
|
||
|
|
296000 42.635139 1000 0.65458145 4.6495571
|
||
|
|
297000 43.071132 1000 0.63884999 4.6652651
|
||
|
|
298000 43.507309 1000 0.63182296 4.6809731
|
||
|
|
299000 43.943936 1000 0.6324286 4.696681
|
||
|
|
300000 44.383148 1000 0.62640427 4.712389
|
||
|
|
301000 44.819379 1000 0.62138494 4.7280969
|
||
|
|
302000 45.260834 1000 0.62902694 4.7438049
|
||
|
|
303000 45.705719 1000 0.63308052 4.7595129
|
||
|
|
304000 46.14622 1000 0.63266845 4.7752208
|
||
|
|
305000 46.586693 1000 0.63464534 4.7909288
|
||
|
|
306000 47.028768 1000 0.62941378 4.8066368
|
||
|
|
307000 47.470183 1000 0.62801025 4.8223447
|
||
|
|
308000 47.914518 1000 0.62291875 4.8380527
|
||
|
|
309000 48.365654 1000 0.62529494 4.8537606
|
||
|
|
310000 48.817185 1000 0.62504442 4.8694686
|
||
|
|
311000 49.269423 1000 0.63074915 4.8851766
|
||
|
|
312000 49.722869 1000 0.64292914 4.9008845
|
||
|
|
313000 50.175859 1000 0.65319818 4.9165925
|
||
|
|
314000 50.630132 1000 0.66755513 4.9323005
|
||
|
|
315000 51.084836 1000 0.67585436 4.9480084
|
||
|
|
316000 51.539391 1000 0.67676226 4.9637164
|
||
|
|
317000 51.995233 1000 0.67394312 4.9794244
|
||
|
|
318000 52.453581 1000 0.67299959 4.9951323
|
||
|
|
319000 52.906322 1000 0.68074615 5.0108403
|
||
|
|
320000 53.362206 1000 0.67696004 5.0265482
|
||
|
|
321000 53.813824 1000 0.67899008 5.0422562
|
||
|
|
322000 54.264433 1000 0.67901671 5.0579642
|
||
|
|
323000 54.715627 1000 0.67620354 5.0736721
|
||
|
|
324000 55.168 1000 0.67165541 5.0893801
|
||
|
|
325000 55.620891 1000 0.67820953 5.1050881
|
||
|
|
326000 56.073685 1000 0.67490808 5.120796
|
||
|
|
327000 56.526012 1000 0.67238149 5.136504
|
||
|
|
328000 56.977525 1000 0.66885914 5.152212
|
||
|
|
329000 57.431088 1000 0.66876389 5.1679199
|
||
|
|
330000 57.886694 1000 0.66879597 5.1836279
|
||
|
|
331000 58.338381 1000 0.66577546 5.1993358
|
||
|
|
332000 58.791084 1000 0.6602875 5.2150438
|
||
|
|
333000 59.242965 1000 0.65879422 5.2307518
|
||
|
|
334000 59.698559 1000 0.6581474 5.2464597
|
||
|
|
335000 60.153261 1000 0.6521249 5.2621677
|
||
|
|
336000 60.605605 1000 0.63371979 5.2778757
|
||
|
|
337000 61.059824 1000 0.62373279 5.2935836
|
||
|
|
338000 61.510606 1000 0.6212013 5.3092916
|
||
|
|
339000 61.962049 1000 0.62303395 5.3249995
|
||
|
|
340000 62.413564 1000 0.63183785 5.3407075
|
||
|
|
341000 62.86366 1000 0.64387158 5.3564155
|
||
|
|
342000 63.317623 1000 0.65045982 5.3721234
|
||
|
|
343000 63.772034 1000 0.65401192 5.3878314
|
||
|
|
344000 64.225206 1000 0.65181077 5.4035394
|
||
|
|
345000 64.681317 1000 0.64098248 5.4192473
|
||
|
|
346000 65.136483 1000 0.63163559 5.4349553
|
||
|
|
347000 65.588996 1000 0.64182161 5.4506633
|
||
|
|
348000 66.042215 1000 0.65528889 5.4663712
|
||
|
|
349000 66.501687 1000 0.66603277 5.4820792
|
||
|
|
350000 66.960896 1000 0.67362185 5.4977871
|
||
|
|
351000 67.417316 1000 0.68867905 5.5134951
|
||
|
|
352000 67.876742 1000 0.6907547 5.5292031
|
||
|
|
353000 68.336836 1000 0.69043981 5.544911
|
||
|
|
354000 68.797396 1000 0.68676964 5.560619
|
||
|
|
355000 69.255062 1000 0.68019369 5.576327
|
||
|
|
356000 69.711663 1000 0.66189875 5.5920349
|
||
|
|
357000 70.172728 1000 0.65275709 5.6077429
|
||
|
|
358000 70.632655 1000 0.64560617 5.6234508
|
||
|
|
359000 71.091165 1000 0.63865266 5.6391588
|
||
|
|
360000 71.548341 1000 0.6366388 5.6548668
|
||
|
|
361000 72.006137 1000 0.63619567 5.6705747
|
||
|
|
362000 72.466621 1000 0.63986167 5.6862827
|
||
|
|
363000 72.928505 1000 0.656198 5.7019907
|
||
|
|
364000 73.391876 1000 0.66522563 5.7176986
|
||
|
|
365000 73.852366 1000 0.67330205 5.7334066
|
||
|
|
366000 74.317924 1000 0.67997811 5.7491146
|
||
|
|
367000 74.781431 1000 0.67734915 5.7648225
|
||
|
|
368000 75.24363 1000 0.66811078 5.7805305
|
||
|
|
369000 75.704319 1000 0.67232161 5.7962384
|
||
|
|
370000 76.165294 1000 0.67262944 5.8119464
|
||
|
|
371000 76.624971 1000 0.68614241 5.8276544
|
||
|
|
372000 77.085918 1000 0.70293842 5.8433623
|
||
|
|
373000 77.544679 1000 0.71889856 5.8590703
|
||
|
|
374000 78.007103 1000 0.7170296 5.8747783
|
||
|
|
375000 78.468913 1000 0.71258031 5.8904862
|
||
|
|
376000 78.93354 1000 0.70758873 5.9061942
|
||
|
|
377000 79.39396 1000 0.69486822 5.9219022
|
||
|
|
378000 79.850685 1000 0.68311194 5.9376101
|
||
|
|
379000 80.307228 1000 0.67317549 5.9533181
|
||
|
|
380000 80.767418 1000 0.67691049 5.969026
|
||
|
|
381000 81.227579 1000 0.69231691 5.984734
|
||
|
|
382000 81.686924 1000 0.69998609 6.000442
|
||
|
|
383000 82.145783 1000 0.69328258 6.0161499
|
||
|
|
384000 82.604827 1000 0.69903908 6.0318579
|
||
|
|
385000 83.056443 1000 0.69455744 6.0475659
|
||
|
|
386000 83.507131 1000 0.68865933 6.0632738
|
||
|
|
387000 83.95695 1000 0.68630439 6.0789818
|
||
|
|
388000 84.404079 1000 0.6800564 6.0946897
|
||
|
|
389000 84.851053 1000 0.66747339 6.1103977
|
||
|
|
390000 85.298614 1000 0.65695883 6.1261057
|
||
|
|
391000 85.744507 1000 0.65659359 6.1418136
|
||
|
|
392000 86.191348 1000 0.65933663 6.1575216
|
||
|
|
393000 86.632782 1000 0.65170236 6.1732296
|
||
|
|
394000 87.074105 1000 0.65631817 6.1889375
|
||
|
|
395000 87.5177 1000 0.66205838 6.2046455
|
||
|
|
396000 87.963111 1000 0.65512694 6.2203535
|
||
|
|
397000 88.408348 1000 0.65266011 6.2360614
|
||
|
|
398000 88.854042 1000 0.64593806 6.2517694
|
||
|
|
399000 89.298754 1000 0.64940473 6.2674773
|
||
|
|
400000 89.745445 1000 0.66033435 6.2831853
|
||
|
|
Loop time of 89.7455 on 1 procs for 200000 steps with 1000 atoms
|
||
|
|
|
||
|
|
Performance: 9098.023 tau/day, 2228.525 timesteps/s
|
||
|
|
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 10.924 | 10.924 | 10.924 | 0.0 | 12.17
|
||
|
|
Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.11
|
||
|
|
Comm | 1.9424 | 1.9424 | 1.9424 | 0.0 | 2.16
|
||
|
|
Output | 0.0056458 | 0.0056458 | 0.0056458 | 0.0 | 0.01
|
||
|
|
Modify | 75.442 | 75.442 | 75.442 | 0.0 | 84.06
|
||
|
|
Other | | 1.329 | | | 1.48
|
||
|
|
|
||
|
|
Nlocal: 1000 ave 1000 max 1000 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 272 ave 272 max 272 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 4933 ave 4933 max 4933 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 4933
|
||
|
|
Ave neighs/atom = 4.933
|
||
|
|
Neighbor list builds = 171
|
||
|
|
Dangerous builds = 0
|
||
|
|
Total wall time: 0:02:24
|