forked from lijiext/lammps
128 lines
4.2 KiB
Groff
128 lines
4.2 KiB
Groff
LAMMPS (18 Feb 2013)
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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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2 by 2 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:436)
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#dump 1 all atom 500 dump.flow
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#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
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#dump_modify 1 pad 5
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run 10000
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Memory usage per processor = 2.06627 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 0 0 0.71190476 0.52314537 571.54286
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500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286
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1000 1 -0.3731019 0 0.33880286 2.8561715 571.54286
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1500 1.0366879 -0.36031105 0 0.37771198 3.0196355 571.54286
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2000 1 -0.41052955 0 0.30137522 2.865194 571.54286
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2500 1.1228407 -0.37042187 0 0.4289338 2.9445246 571.54286
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3000 1 -0.38445444 0 0.32745032 2.5935182 571.54286
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3500 0.9837004 -0.45271556 0 0.24758544 2.7982195 571.54286
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4000 1 -0.39733214 0 0.31457262 2.5610834 571.54286
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4500 1.1185501 -0.40471335 0 0.39158777 2.4136693 571.54286
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5000 1 -0.41474863 0 0.29715613 2.5475686 571.54286
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5500 1.0417966 -0.3742507 0 0.36740927 2.4667154 571.54286
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6000 1 -0.45012825 0 0.26177652 2.569894 571.54286
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6500 1.1544519 -0.3964682 0 0.42539161 2.5635202 571.54286
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7000 1 -0.44665963 0 0.26524513 2.4335307 571.54286
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7500 0.97729968 -0.47377977 0 0.22196453 2.7482936 571.54286
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8000 1 -0.42864525 0 0.28325951 2.3927949 571.54286
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8500 1.0967901 -0.40513897 0 0.37567113 2.612602 571.54286
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9000 1 -0.3847711 0 0.32713366 2.6900106 571.54286
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9500 1.0085423 -0.4393538 0 0.27863229 2.4411599 571.54286
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10000 1 -0.44847346 0 0.26343131 2.4997148 571.54286
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Loop time of 0.160618 on 4 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.032594 (20.2929)
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Neigh time (%) = 0.0132387 (8.24237)
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Comm time (%) = 0.070047 (43.6109)
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Outpt time (%) = 0.00035125 (0.218687)
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Other time (%) = 0.044387 (27.6351)
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Nlocal: 105 ave 115 max 94 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 40.25 ave 43 max 39 min
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Histogram: 2 0 1 0 0 0 0 0 0 1
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Neighs: 235.75 ave 297 max 170 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 943
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Ave neighs/atom = 2.24524
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Neighbor list builds = 965
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Dangerous builds = 0
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