mirror of https://github.com/lammps/lammps.git
210 lines
11 KiB
Groff
210 lines
11 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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# 2d circle of particles inside a box with LJ walls
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variable b index 0
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variable x index 50
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variable y index 20
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variable d index 20
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variable v index 5
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variable w index 2
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units lj
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dimension 2
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atom_style atomic
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boundary f f p
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lattice hex 0.85
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Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
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region box block 0 $x 0 $y -0.5 0.5
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region box block 0 50 0 $y -0.5 0.5
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region box block 0 50 0 20 -0.5 0.5
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create_box 1 box
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Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
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2 by 1 by 1 MPI processor grid
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region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
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region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
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region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
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region circle sphere 11 6.7735026918962581988 0.0 10
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create_atoms 1 region circle
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Created 361 atoms
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Time spent = 0.000478506 secs
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mass 1 1.0
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velocity all create 0.5 87287 loop geom
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velocity all set $v $w 0 sum yes
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velocity all set 5 $w 0 sum yes
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velocity all set 5 2 0 sum yes
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pair_style lj/cut 2.5
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pair_coeff 1 1 10.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
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fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
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fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
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fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
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comm_style tiled
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fix 10 all balance 50 0.9 rcb
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#compute 1 all property/atom proc
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#variable p atom c_1%10
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#dump 2 all custom 50 tmp.dump id v_p x y z
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#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
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#variable colors string # "red green blue yellow white # purple pink orange lime gray"
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#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
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thermo_style custom step temp epair press f_10[3] f_10
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thermo 100
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run 10000
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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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 42 29 1
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/2d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.065 | 3.07 Mbytes
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Step Temp E_pair Press f_10[3] f_10
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0 25.701528 -29.143179 -1.2407285 2 1.0193906
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100 26.269576 -29.713313 7.9052334 1.1135734 1.0027701
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200 26.368336 -29.809962 1.6412462 1.0803324 1.0027701
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300 26.479082 -29.920083 2.3678653 1.1578947 1.0083102
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400 26.522239 -29.965537 6.6787858 1.1578947 1.0083102
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500 25.725591 -29.168034 0.67065285 1.1024931 1.0083102
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600 26.247693 -29.692706 7.9887712 1.1301939 1.0027701
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700 26.237368 -29.676926 1.5987214 1.1578947 1.0027701
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800 25.889643 -29.431589 4.6160859 1.1523546 1.0027701
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900 23.635295 -27.372963 9.029962 1.1468144 1.0027701
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1000 22.571904 -25.87422 1.8936085 1.1191136 1.0083102
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1100 17.493795 -21.447274 9.502619 1.0747922 1.0027701
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1200 17.214459 -20.726965 6.3578919 1.0193906 1.0083102
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1300 16.424217 -19.757401 3.9026861 1.0083102 1.0027701
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1400 15.051731 -18.13464 1.7558146 1.0249307 1.0027701
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1500 13.966718 -17.051915 1.4843674 1.0470914 1.0027701
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1600 13.615641 -16.582695 1.7845355 1.0415512 1.0027701
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1700 13.278822 -16.278248 1.8263176 1.0470914 1.0083102
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1800 12.680841 -15.81089 2.0096239 1.0415512 1.0027701
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1900 12.039167 -14.99225 1.4379549 1.0360111 1.0027701
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2000 12.298923 -15.188233 1.6287319 1.0249307 1.0027701
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2100 12.048347 -14.947484 1.0583787 1.0304709 1.0027701
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2200 12.024664 -14.91864 1.0617555 1.0304709 1.0027701
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2300 11.878263 -14.769923 1.2892425 1.0360111 1.0027701
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2400 11.578448 -14.525725 1.2925126 1.0083102 1.0027701
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2500 11.948793 -14.736647 1.5473169 1.0249307 1.0027701
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2600 11.933924 -14.725605 1.3673896 1.0249307 1.0027701
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2700 11.622855 -14.414518 1.3035925 1.0304709 1.0083102
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2800 10.600538 -13.451379 1.3422508 1.0138504 1.0027701
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2900 10.404739 -13.242902 1.3070821 1.0083102 1.0027701
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3000 10.73199 -13.60699 0.92518136 1.0138504 1.0027701
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3100 10.807664 -13.624775 1.3037969 1.0193906 1.0027701
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3200 10.393964 -13.212022 0.72081929 1.0027701 1.0027701
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3300 9.8733371 -12.65719 1.1606833 1.0138504 1.0027701
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3400 9.6206594 -12.349773 0.69859994 1.0138504 1.0027701
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3500 9.5882688 -12.32291 1.0028888 1.0138504 1.0027701
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3600 9.693129 -12.441628 0.94751509 1.0193906 1.0083102
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3700 9.3727837 -12.162354 1.9639195 1.0027701 1.0027701
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3800 9.1011581 -11.860999 1.0253876 1.0083102 1.0027701
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3900 8.6637799 -11.44226 1.4848652 1.0027701 1.0027701
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4000 9.0454579 -11.770928 0.82719098 1.0083102 1.0083102
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4100 8.5574492 -11.30614 0.82422479 1.0193906 1.0027701
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4200 8.5903538 -11.322978 0.45091349 1.0027701 1.0027701
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4300 8.540208 -11.282844 0.55403945 1.0027701 1.0027701
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4400 7.7043293 -10.372194 0.80170046 1.0027701 1.0027701
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4500 7.3429905 -9.9970461 0.77097228 1.0193906 1.0027701
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4600 7.35485 -9.9992837 0.66531873 1.0027701 1.0027701
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4700 7.3278467 -9.9885021 0.99577458 1.0193906 1.0027701
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4800 7.8179777 -10.468758 0.56434522 1.0138504 1.0083102
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4900 7.571002 -10.215558 0.81064116 1.0138504 1.0027701
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5000 7.5326417 -10.224594 0.86387082 1.0083102 1.0027701
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5100 7.8120521 -10.468885 0.86739094 1.0027701 1.0027701
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5200 7.2949975 -10.041278 1.0298349 1.0027701 1.0027701
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5300 7.6564811 -10.297993 0.71060925 1.0027701 1.0083102
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5400 7.7359804 -10.373635 0.61872932 1.0027701 1.0083102
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5500 7.6511513 -10.279058 0.87569767 1.0027701 1.0027701
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5600 7.2927879 -9.9378811 1.1573049 1.0083102 1.0083102
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5700 7.1836162 -9.8357325 0.43012076 1.0083102 1.0083102
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5800 7.3405818 -9.9780947 0.69346928 1.0083102 1.0027701
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5900 7.6636501 -10.323536 0.82554433 1.0027701 1.0027701
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6000 7.3515582 -9.9803466 1.09521 1.0138504 1.0027701
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6100 7.0275875 -9.6739554 0.48460922 1.0027701 1.0027701
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6200 7.1449226 -9.7541904 0.83007096 1.0193906 1.0083102
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6300 7.036185 -9.6445595 1.0982599 1.0193906 1.0027701
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6400 7.1288989 -9.7501637 1.0103414 1.0138504 1.0027701
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6500 6.6559525 -9.256798 0.58741228 1.0027701 1.0027701
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6600 7.0559949 -9.6563848 0.53504661 1.0027701 1.0027701
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6700 7.124289 -9.7613906 0.70816625 1.0027701 1.0027701
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6800 7.0141849 -9.6298357 0.55987809 1.0083102 1.0027701
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6900 6.8617323 -9.4376408 0.62371253 1.0193906 1.0083102
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7000 6.7496366 -9.3379578 0.83540012 1.0027701 1.0083102
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7100 7.0418565 -9.664915 0.68231111 1.0083102 1.0027701
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7200 6.6175362 -9.2066737 0.31371885 1.0138504 1.0027701
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7300 7.076179 -9.6917457 1.0827515 1.0083102 1.0027701
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7400 6.5263123 -9.1321276 1.1892921 1.0027701 1.0027701
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7500 6.8072952 -9.3976358 0.60458526 1.0138504 1.0027701
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7600 6.610006 -9.1934492 0.54359615 1.0193906 1.0027701
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7700 6.3533198 -8.943515 0.91970357 1.0138504 1.0027701
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7800 6.7226774 -9.3164434 0.81151352 1.0027701 1.0083102
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7900 6.2329222 -8.8531998 0.59439797 1.0083102 1.0027701
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8000 6.5818943 -9.2025911 0.66303132 1.0083102 1.0027701
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8100 6.372739 -8.9403406 0.81325975 1.0138504 1.0027701
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8200 6.462003 -9.0346265 0.54917879 1.0083102 1.0027701
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8300 6.5947825 -9.2171877 0.9005455 1.0027701 1.0027701
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8400 6.7803374 -9.4179158 0.37270772 1.0027701 1.0027701
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8500 6.7122886 -9.3363107 0.77011047 1.0083102 1.0027701
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8600 6.8286386 -9.4264779 0.35815593 1.0027701 1.0027701
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8700 6.4796483 -9.0676554 0.84568363 1.0138504 1.0027701
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8800 6.551896 -9.1793668 1.0319947 1.0083102 1.0027701
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8900 6.1879163 -8.7590749 0.34445309 1.0027701 1.0027701
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9000 6.2374494 -8.7872159 0.46749314 1.0027701 1.0027701
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9100 6.3605933 -8.9335681 0.86786624 1.0027701 1.0027701
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9200 6.4387791 -9.0144583 0.56089061 1.0083102 1.0027701
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9300 6.2745383 -8.9019836 0.58565081 1.0083102 1.0027701
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9400 6.1957924 -8.7638279 0.65785826 1.0027701 1.0083102
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9500 6.079287 -8.6556289 0.47532552 1.0083102 1.0027701
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9600 6.7679205 -9.3427341 0.48539851 1.0083102 1.0027701
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9700 6.4007616 -8.9753463 0.58689382 1.0138504 1.0027701
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9800 6.2137021 -8.7670545 0.80327882 1.0249307 1.0027701
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9900 6.063559 -8.6359278 0.34977555 1.0083102 1.0027701
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10000 6.5604562 -9.1417599 0.49589297 1.0083102 1.0027701
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Loop time of 0.469504 on 2 procs for 10000 steps with 361 atoms
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Performance: 9201197.252 tau/day, 21299.068 timesteps/s
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94.4% CPU use with 2 MPI tasks x 1 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 | 0.13648 | 0.14553 | 0.15459 | 2.4 | 31.00
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Neigh | 0.13867 | 0.14128 | 0.1439 | 0.7 | 30.09
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Comm | 0.05533 | 0.06494 | 0.07455 | 3.8 | 13.83
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Output | 0.0012147 | 0.0013802 | 0.0015457 | 0.4 | 0.29
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Modify | 0.071393 | 0.071421 | 0.07145 | 0.0 | 15.21
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Other | | 0.04494 | | | 9.57
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Nlocal: 180.5 ave 181 max 180 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 30 ave 34 max 26 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 579.5 ave 644 max 515 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 1159
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Ave neighs/atom = 3.21053
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Neighbor list builds = 3510
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Dangerous builds = 0
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Total wall time: 0:00:00
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