forked from lijiext/lammps
153 lines
5.3 KiB
Groff
153 lines
5.3 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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Time spent = 0.000394583 secs
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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 (src/thermo.cpp:488)
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#dump 1 all atom 500 dump.flow
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#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 10000
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.42246
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ghost atom cutoff = 1.42246
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binsize = 0.71123, bins = 37 32 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) = 3.047 | 3.047 | 3.047 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 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806
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1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179
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1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778
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2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676
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2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729
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3000 1 -0.48849353 0 0.22341123 1.5091361 553.64637
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3500 1.2404547 -0.63017551 0 0.25291012 1.768107 535.22599
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4000 1 -0.71545964 0 -0.0035548789 2.2079822 516.73161
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4500 1.2270239 -0.78740977 0 0.086114399 2.6094706 503.17906
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5000 1 -0.8367971 0 -0.12489233 3.186175 498.73275
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5500 1.2257721 -0.77200456 0 0.10062844 2.6369599 502.75573
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6000 1 -0.6766551 0 0.035249665 2.2092944 512.08396
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6500 1.2201203 -0.67876788 0 0.18984154 1.8784541 517.92079
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7000 1 -0.68555696 0 0.026347797 1.8142356 516.44963
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7500 1.2482526 -0.7345934 0 0.15404357 2.0253109 511.4042
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8000 1 -0.70068231 0 0.011222455 2.1739831 504.55527
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8500 1.2151375 -0.77680457 0 0.088257564 2.6264947 498.00946
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9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523
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9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877
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10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444
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Loop time of 0.353337 on 1 procs for 10000 steps with 420 atoms
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Performance: 7335771.903 tau/day, 28301.589 timesteps/s
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99.6% CPU use with 1 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 | 0.12053 | 0.12053 | 0.12053 | 0.0 | 34.11
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Neigh | 0.033673 | 0.033673 | 0.033673 | 0.0 | 9.53
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Comm | 0.00895 | 0.00895 | 0.00895 | 0.0 | 2.53
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Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.07
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Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 46.92
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Other | | 0.02418 | | | 6.84
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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: 1124 ave 1124 max 1124 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1124
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Ave neighs/atom = 2.67619
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Neighbor list builds = 561
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Dangerous builds = 0
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Total wall time: 0:00:00
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