346 lines
20 KiB
Groff
346 lines
20 KiB
Groff
LAMMPS (27 Jun 2024)
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# pouring spheres into box made of triangles
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units lj
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atom_style tri
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atom_modify map array
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boundary f f f
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dimension 3
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comm_modify vel yes
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region box block -7 7 -7 7 0 9 units box
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create_box 2 box
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Created orthogonal box = (-7 -7 0) to (7 7 9)
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1 by 1 by 1 MPI processor grid
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molecule tris surf.tri
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Read molecule template tris:
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LAMMPS data file for tri plane
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1 molecules
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0 fragments
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0 atoms with max type 0
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0 bonds with max type 0
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0 angles with max type 0
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0 dihedrals with max type 0
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0 impropers with max type 0
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4 triangles
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fix 20 all surface/local tris
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pair_style hybrid gran/hooke/history 4000.0 NULL 100.0 NULL 0.5 1 tri/gran/hooke 4000.0 NULL 100.0 50.0 0.5 1
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pair_coeff 1 1 gran/hooke/history
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pair_coeff 1 2 tri/gran/hooke
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pair_coeff 2 2 none
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group sphere type 1
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0 atoms in group sphere
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group tri type 2
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4 atoms in group tri
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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#displace_atoms all rotate 0 0 0 0 0 1 45
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fix 2 sphere nve/sphere
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fix 3 sphere gravity 1.0 vector 0 0 -1
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#fix 4 sphere viscous 0.2
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region slab block -2 2 -2 2 7 9 units box
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fix ins sphere pour 100 1 4767548 vol 0.4 10 diam one 1.0 region slab ignore
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Particle insertion: 24 every 400 steps, 100 by step 1601
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fix wall sphere wall/gran hooke/history 4000.0 NULL 100.0 NULL 0.5 1 zcylinder 7.0
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timestep 0.005
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compute 1 sphere temp
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compute_modify 1 dynamic yes
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compute 2 sphere temp/sphere
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compute_modify 2 dynamic yes
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thermo 100
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thermo_style custom step atoms temp c_1 c_2 press
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thermo_modify lost ignore
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compute_modify thermo_temp dynamic yes
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dump 2 all image 100 tmp.image.*.ppm type type zoom 1.4 adiam 1.0 tri type 2 0.2
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dump_modify 2 pad 5
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run 5000
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Generated 0 of 1 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 = 7.1245553
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ghost atom cutoff = 7.1245553
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binsize = 3.5622777, bins = 4 4 3
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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair gran/hooke/history, perpetual, skip trim from (3)
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attributes: half, newton on, size, history, cut 1.3, off2on
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pair build: skip/trim/size/off2on
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stencil: none
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bin: none
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(2) pair tri/gran/hooke, perpetual, skip from (3)
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attributes: half, newton on, size, onesided, off2on
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pair build: skip/size/off2on/oneside
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stencil: none
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bin: none
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(3) neighbor class addition, perpetual
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attributes: half, newton off, size, history
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pair build: half/size/bin/atomonly/newtoff
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 13.33 | 13.33 | 13.33 Mbytes
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Step Atoms Temp c_1 c_2 Press
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0 4 0 0 0 0
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100 28 0.36763289 0.43156905 0.21119336 0.005627034
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200 28 0.62433559 0.73291569 0.35866087 0.009556157
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300 28 0.95860848 1.125323 0.55068998 0.014672579
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400 28 1.3704516 1.608791 0.78728068 0.020976299
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WARNING: Fewer insertions than requested (../fix_pour.cpp:683)
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500 48 0.95089817 1.0393538 0.51608705 0.025335722
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600 48 0.83949391 0.91758637 0.46172806 0.022515854
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700 48 0.8600588 0.94006427 0.48254195 0.046349308
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800 48 0.72636179 0.79393033 0.42561821 0.02213745
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900 72 0.68028474 0.72089876 0.37868178 0.028124504
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1000 72 0.59827548 0.63399342 0.33666552 0.057932603
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1100 72 0.60134295 0.63724402 0.3383098 0.025565346
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1200 72 0.58062156 0.61528554 0.33134629 0.031222266
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WARNING: Fewer insertions than requested (../fix_pour.cpp:683)
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1300 92 0.43299069 0.45289831 0.24603739 0.033378543
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1400 92 0.48785257 0.51028258 0.27462447 0.029606478
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1500 92 0.50410905 0.52728648 0.28580371 0.031570548
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1600 92 0.44335358 0.46373765 0.25474076 0.025856762
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1700 104 0.31258594 0.32521568 0.18562847 0.056917788
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1800 104 0.29652255 0.30850326 0.17882758 0.036853847
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1900 104 0.2438002 0.25365071 0.15147734 0.027067985
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2000 104 0.20778515 0.21618051 0.12797216 0.024491014
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2100 104 0.23803938 0.24765713 0.13878356 0.018557519
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2200 104 0.22477903 0.23386101 0.13254455 0.034204374
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2300 103 0.11028018 0.11478141 0.071880248 0.023107934
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2400 103 0.051939416 0.054059392 0.04238437 0.010076125
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2500 103 0.04046389 0.042115477 0.03276739 0.0092675482
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2600 102 0.034504146 0.035926998 0.027152703 0.012043982
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2700 102 0.029660748 0.030883871 0.023043461 0.0098675596
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2800 102 0.023675472 0.02465178 0.018814934 0.0079223517
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2900 102 0.01955555 0.020361964 0.015095009 0.010178019
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3000 101 0.010976926 0.011434298 0.0094599476 0.0062989926
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3100 101 0.010404873 0.01083841 0.0088413578 0.006904568
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3200 101 0.0084790802 0.0088323752 0.0067474787 0.0078181584
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3300 101 0.0049651339 0.0051720145 0.0045655092 0.0077852556
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3400 101 0.0028770081 0.0029968834 0.0028180577 0.0065531061
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3500 101 0.0026603851 0.0027712345 0.0026301508 0.0066265532
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3600 100 0.0022879435 0.002384278 0.0022868891 0.005946377
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3700 100 0.0020797371 0.002167305 0.0021366338 0.0060275426
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3800 100 0.0018223254 0.0018990549 0.0018542925 0.0058665012
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3900 100 0.0016056933 0.0016733014 0.0017380009 0.0065755667
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4000 100 0.0012764017 0.001330145 0.0014831053 0.0057002441
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4100 100 0.0011732772 0.0012226783 0.0014520833 0.0058997102
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4200 100 0.0011509224 0.0011993823 0.0014499925 0.005891705
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4300 100 0.00093450709 0.00097385475 0.0011305405 0.0060755638
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4400 100 0.00073710728 0.00076814338 0.00093491029 0.005994252
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4500 100 0.00066950467 0.00069769434 0.00081329183 0.0060209889
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4600 100 0.00067057619 0.00069881097 0.00081870364 0.0066002598
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4700 100 0.00061522957 0.00064113397 0.0007867969 0.0061000762
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4800 100 0.00057127674 0.0005953305 0.00078435449 0.006075934
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4900 100 0.00048538112 0.00050581822 0.00067082262 0.0061360807
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5000 100 0.00049531306 0.00051616835 0.00070658811 0.0061425578
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Loop time of 0.232999 on 1 procs for 5000 steps with 100 atoms
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Performance: 9270416.385 tau/day, 21459.297 timesteps/s, 2.146 Matom-step/s
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96.8% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 0.025378 | 0.025378 | 0.025378 | 0.0 | 10.89
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Neigh | 0.0083862 | 0.0083862 | 0.0083862 | 0.0 | 3.60
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Comm | 0.00040258 | 0.00040258 | 0.00040258 | 0.0 | 0.17
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Output | 0.18672 | 0.18672 | 0.18672 | 0.0 | 80.14
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Modify | 0.011026 | 0.011026 | 0.011026 | 0.0 | 4.73
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Other | | 0.001084 | | | 0.47
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 320
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Dangerous builds = 0
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fix 1 tri move rotate 0 0 0 0 0 1 25
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 14.46 | 14.46 | 14.46 Mbytes
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Step Atoms Temp c_1 c_2 Press
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5000 100 0.00049531306 0.00051616835 0.00070658811 0.0061401156
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5100 100 0.51797813 0.029144789 0.028561434 0.061796302
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5200 99 0.53766867 0.044472871 0.048736594 0.052595853
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5300 98 0.54821886 0.050173651 0.052878851 0.060444985
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5400 95 0.56483365 0.050925371 0.053737351 0.057837587
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5500 95 0.56809688 0.054333638 0.055612067 0.043728998
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5600 92 0.58741732 0.056826396 0.056374971 0.039138605
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5700 92 0.59268005 0.062331088 0.059265481 0.035680319
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5800 88 0.62103092 0.066489286 0.060222709 0.035282967
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5900 88 0.62345455 0.069029715 0.0628021 0.035017077
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6000 85 0.64509294 0.070959095 0.06202824 0.035049999
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6100 84 0.65441054 0.07348095 0.062757785 0.035609875
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6200 81 0.67575597 0.07301839 0.059946946 0.034382094
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6300 80 0.68384452 0.073501833 0.059856228 0.03514656
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6400 78 0.7013697 0.075265575 0.059538181 0.034094416
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6500 78 0.70386686 0.077899568 0.06122273 0.034195388
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6600 77 0.7136876 0.079571915 0.062523938 0.034262144
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6700 75 0.73326389 0.082149266 0.061775684 0.036880856
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6800 74 0.74125199 0.081163997 0.060577178 0.034065559
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6900 73 0.74794382 0.078542284 0.058822059 0.034265565
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7000 72 0.75869051 0.0799395 0.060173988 0.03372964
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7100 71 0.76478565 0.076119935 0.058622864 0.033529799
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7200 70 0.77534407 0.076733249 0.059389913 0.033359627
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7300 69 0.78737597 0.078601354 0.060601057 0.03387736
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7400 68 0.79334599 0.073700033 0.058720823 0.033449993
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7500 65 0.82643666 0.07301444 0.057725758 0.033058102
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7600 64 0.83647393 0.070962335 0.057196688 0.034325146
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7700 64 0.83136046 0.065502199 0.054505995 0.033284476
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7800 63 0.84413416 0.065952385 0.055713645 0.032527019
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7900 63 0.84474799 0.066608547 0.057188344 0.032380197
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8000 63 0.84601678 0.067964843 0.059162055 0.035623321
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8100 62 0.85442995 0.063318376 0.056917075 0.033794671
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8200 60 0.87886485 0.060762667 0.053902381 0.031778389
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8300 60 0.88023598 0.062233516 0.05567968 0.032190408
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8400 58 0.91091634 0.064361351 0.056842653 0.031999455
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8500 58 0.91076207 0.064195441 0.056598399 0.031981767
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8600 57 0.92732215 0.065749251 0.058085176 0.031964139
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8700 56 0.94060812 0.063183664 0.057132444 0.031795486
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8800 54 0.97102642 0.060271847 0.054931651 0.031534156
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8900 53 0.98835079 0.06006587 0.054799498 0.031664682
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9000 52 1.0052014 0.058599798 0.0548155 0.031347041
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9100 51 1.0232141 0.057600571 0.054358272 0.031293028
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9200 51 1.0234203 0.057824665 0.055491376 0.031272133
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9300 50 1.0422387 0.056858101 0.055336743 0.031184651
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9400 49 1.0607968 0.054708372 0.054237694 0.031018741
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9500 49 1.0598447 0.053669652 0.05412067 0.030987958
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9600 47 1.0997672 0.049481209 0.049207618 0.030830628
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9700 47 1.1009351 0.050760379 0.05160771 0.030681632
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9800 46 1.1225281 0.048846024 0.052582727 0.030659518
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9900 46 1.1235541 0.049972117 0.054322137 0.030823675
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10000 43 1.1964897 0.045828636 0.049253726 0.03048984
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Loop time of 0.211297 on 1 procs for 5000 steps with 43 atoms
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Performance: 10222583.456 tau/day, 23663.388 timesteps/s, 1.018 Matom-step/s
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96.4% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.021317 | 0.021317 | 0.021317 | 0.0 | 10.09
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Neigh | 0.0047466 | 0.0047466 | 0.0047466 | 0.0 | 2.25
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Comm | 0.00037942 | 0.00037942 | 0.00037942 | 0.0 | 0.18
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Output | 0.1732 | 0.1732 | 0.1732 | 0.0 | 81.97
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Modify | 0.010709 | 0.010709 | 0.010709 | 0.0 | 5.07
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Other | | 0.0009465 | | | 0.45
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Nlocal: 43 ave 43 max 43 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Neighbor list builds = 208
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Dangerous builds = 0
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unfix 1
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set type 1 angmom 0.0 0.0 0.0
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Setting atom values ...
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39 settings made for angmom
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velocity tri set 0.0 0.0 0.0
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 13.58 | 13.58 | 13.58 Mbytes
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Step Atoms Temp c_1 c_2 Press
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10000 43 0.041464004 0.045828636 0.049253726 0.002992911
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10100 43 0.01536718 0.016984778 0.018346335 0.0026107883
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10200 43 0.013276935 0.014674507 0.018130285 0.0032805934
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10300 43 0.012643213 0.013974077 0.019027228 0.0020933246
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10400 43 0.012779466 0.014124673 0.019370488 0.0026402198
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10500 43 0.012399341 0.013704535 0.019539407 0.0022259887
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10600 43 0.012201003 0.013485319 0.018098349 0.0024634333
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10700 43 0.012655256 0.013987388 0.019496323 0.002221395
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10800 43 0.012579162 0.013903285 0.019865363 0.0032621089
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10900 43 0.012810408 0.014158872 0.020704867 0.0024564532
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11000 43 0.013492114 0.014912337 0.020426966 0.0021076994
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11100 43 0.012081727 0.013353488 0.019941305 0.0027605259
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11200 43 0.011157364 0.012331823 0.019789593 0.0022805894
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11300 43 0.011311656 0.012502357 0.020672585 0.0045512862
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11400 43 0.010835381 0.011975948 0.019984802 0.002500184
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11500 43 0.010883617 0.012029261 0.020161482 0.0024288947
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11600 43 0.010601773 0.011717749 0.02043478 0.002518671
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11700 43 0.010652376 0.011773679 0.020877142 0.0047191948
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11800 43 0.010586149 0.01170048 0.021045412 0.0029958449
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11900 42 0.010310675 0.011425342 0.020890641 0.0041299678
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12000 42 0.0096193697 0.010659302 0.01734171 0.0055638559
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12100 42 0.0090012199 0.0099743248 0.015925878 0.0062568296
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12200 42 0.0092694202 0.01027152 0.016223404 0.0031650129
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12300 41 0.009275497 0.010306108 0.016491126 0.0051047425
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12400 40 0.010347045 0.011529564 0.01780755 0.0020187837
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12500 40 0.010872959 0.012115582 0.018095787 0.0017574207
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12600 39 0.0094147621 0.010522381 0.018210318 0.0017051826
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12700 39 0.0086581705 0.0096767788 0.018566587 0.0018394808
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12800 39 0.0082190204 0.009185964 0.018898421 0.003442822
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12900 39 0.0078768039 0.0088034867 0.019645193 0.0024525382
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13000 39 0.0066934943 0.0074809642 0.016840831 0.0042565543
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13100 38 0.0063530854 0.0071231563 0.015836167 0.0033482203
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13200 38 0.0067586397 0.0075778688 0.016370483 0.0027718974
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13300 37 0.0062831006 0.0070684882 0.016770756 0.0028166814
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13400 36 0.005492839 0.0062015924 0.01655756 0.0041562248
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13500 36 0.0052681628 0.0059479258 0.011983298 0.0035740396
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13600 36 0.0053786817 0.0060727051 0.011670978 0.004098456
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13700 36 0.0055059193 0.0062163605 0.01170773 0.0023640523
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13800 35 0.0055296574 0.0062669451 0.0119576 0.0031972222
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13900 34 0.0052354859 0.0059576219 0.012092776 0.0016695231
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14000 33 0.0050682191 0.0057922504 0.01250025 0.0015032079
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14100 33 0.0051315263 0.0058646015 0.01289725 0.0014073536
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14200 33 0.005254278 0.0060048892 0.012894635 0.0014096146
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14300 33 0.0057832225 0.0066093971 0.013867573 0.001419376
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14400 33 0.0058060441 0.006635479 0.014475826 0.0025855623
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14500 33 0.0058141643 0.0066447593 0.015171174 0.0024244841
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14600 32 0.0055995745 0.0064291411 0.016022968 0.0014230432
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14700 32 0.0055988198 0.0064282746 0.016907696 0.0015101902
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14800 32 0.0057678876 0.0066223895 0.017482798 0.0016956915
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14900 32 0.0057096482 0.006555522 0.018478553 0.0019276435
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15000 32 0.0057085079 0.0065542128 0.017574244 0.0021196367
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Loop time of 0.172151 on 1 procs for 5000 steps with 32 atoms
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Performance: 12547152.387 tau/day, 29044.334 timesteps/s, 929.419 katom-step/s
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90.6% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.010881 | 0.010881 | 0.010881 | 0.0 | 6.32
|
|
Neigh | 0.00081386 | 0.00081386 | 0.00081386 | 0.0 | 0.47
|
|
Comm | 0.00028458 | 0.00028458 | 0.00028458 | 0.0 | 0.17
|
|
Output | 0.15425 | 0.15425 | 0.15425 | 0.0 | 89.60
|
|
Modify | 0.0052213 | 0.0052213 | 0.0052213 | 0.0 | 3.03
|
|
Other | | 0.0006992 | | | 0.41
|
|
|
|
Nlocal: 32 ave 32 max 32 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 0
|
|
Ave neighs/atom = 0
|
|
Neighbor list builds = 73
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|