forked from lijiext/lammps
124 lines
4.1 KiB
Groff
124 lines
4.1 KiB
Groff
LAMMPS (10 Jan 2012)
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# 2-d LJ flow simulation
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.7
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Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
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region box block 0 20 0 10 -0.25 0.25
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create_box 3 box
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Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 420 atoms
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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# LJ potentials
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pair_style lj/cut 1.12246
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pair_coeff * * 1.0 1.0 1.12246
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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60 atoms in group lower
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region 2 block INF INF 8.75 INF INF INF
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group upper region 2
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60 atoms in group upper
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group boundary union lower upper
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120 atoms in group boundary
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group flow subtract all boundary
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300 atoms in group flow
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set group lower type 2
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60 settings made for type
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set group upper type 3
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60 settings made for type
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# initial velocities
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compute mobile flow temp
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velocity flow create 1.0 482748 temp mobile
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fix 1 all nve
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fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
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fix_modify 2 temp mobile
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# Couette flow
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velocity lower set 0.0 0.0 0.0
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velocity upper set 3.0 0.0 0.0
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fix 3 boundary setforce 0.0 0.0 0.0
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fix 4 all enforce2d
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# Poiseuille flow
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#velocity boundary set 0.0 0.0 0.0
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#fix 3 lower setforce 0.0 0.0 0.0
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#fix 4 upper setforce 0.0 NULL 0.0
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#fix 5 upper aveforce 0.0 -1.0 0.0
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#fix 6 flow addforce 0.5 0.0 0.0
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#fix 7 all enforce2d
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# Run
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timestep 0.003
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thermo 500
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thermo_modify temp mobile
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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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dump 1 all atom 50 dump.flow
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run 10000
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Memory usage per processor = 2.05834 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71190476 0.5232453 571.43371
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500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
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1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
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1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
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2000 1 -0.40814279 0 0.30376197 2.923516 571.43371
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2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371
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3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371
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3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371
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4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371
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4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371
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5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371
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5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371
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6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371
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6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371
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7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371
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7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371
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8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371
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8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371
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9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371
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9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371
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10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371
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Loop time of 0.345332 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.123751 (35.8355)
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Neigh time (%) = 0.0470059 (13.6118)
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Comm time (%) = 0.00936413 (2.71163)
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Outpt time (%) = 0.0644042 (18.6499)
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Other time (%) = 0.100806 (29.1912)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 50 ave 50 max 50 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 955 ave 955 max 955 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 955
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Ave neighs/atom = 2.27381
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Neighbor list builds = 992
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Dangerous builds = 0
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