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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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: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 = 2.06376 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 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286
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1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286
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1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286
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2000 1 -0.40814276 0 0.303762 2.9229578 571.54286
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2500 1.193111 -0.38495952 0 0.46442186 2.8338993 571.54286
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3000 1 -0.45584623 0 0.25605853 2.6569248 571.54286
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3500 0.98858828 -0.44619629 0 0.25758441 2.6526913 571.54286
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4000 1 -0.43273535 0 0.27916941 2.4570212 571.54286
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4500 1.0805289 -0.34947719 0 0.41975647 2.5797635 571.54286
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5000 1 -0.44623035 0 0.26567441 2.3488673 571.54286
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5500 1.0821688 -0.41710054 0 0.35330058 2.6341553 571.54286
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6000 1 -0.435398 0 0.27650676 2.496566 571.54286
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6500 1.0788214 -0.46009514 0 0.30792295 2.3714035 571.54286
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7000 1 -0.46345696 0 0.2484478 2.5780441 571.54286
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7500 1.0331063 -0.436765 0 0.29870828 2.2415868 571.54286
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8000 1 -0.42418776 0 0.287717 2.3469791 571.54286
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8500 1.0898295 -0.42615905 0 0.3496958 2.6162262 571.54286
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9000 1 -0.42341477 0 0.28849 2.5134824 571.54286
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9500 1.0851884 -0.4442208 0 0.32833001 2.4872143 571.54286
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10000 1 -0.39800556 0 0.3138992 2.5008138 571.54286
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Loop time of 0.284207 on 1 procs for 10000 steps with 420 atoms
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Pair time (%) = 0.126346 (44.4557)
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Neigh time (%) = 0.0494514 (17.3998)
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Comm time (%) = 0.00911665 (3.20775)
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Outpt time (%) = 0.000174761 (0.0614907)
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Other time (%) = 0.099118 (34.8753)
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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: 48 ave 48 max 48 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 943 ave 943 max 943 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 943
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Ave neighs/atom = 2.24524
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Neighbor list builds = 983
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Dangerous builds = 0
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