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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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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Time spent = 0.00031805 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) = 3.048 | 3.048 | 3.048 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 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659
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1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407
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1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193
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2000 1 -0.39362939 0 0.31827537 1.4236 578.9418
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2500 1.2272957 -0.42381899 0 0.44989866 1.454461 570.15856
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3000 1 -0.49143418 0 0.22047058 1.5345944 554.98632
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3500 1.2444907 -0.59761906 0 0.28833979 1.8753537 537.01597
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4000 1 -0.70389808 0 0.008006681 2.1377407 521.46953
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4500 1.2086391 -0.73613601 0 0.12429994 2.8118471 507.60191
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5000 1 -0.82025509 0 -0.10835033 2.9561662 501.69891
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5500 1.2136337 -0.75490689 0 0.10908471 2.7434794 505.27439
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6000 1 -0.69627045 0 0.015634317 2.4524175 508.59669
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6500 1.207632 -0.68640835 0 0.17331064 2.2238608 515.69996
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7000 1 -0.69036919 0 0.02153557 2.2262384 515.59362
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7500 1.2071424 -0.70836083 0 0.15100956 2.1631657 513.88454
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8000 1 -0.72087298 0 -0.0089682187 2.2520771 509.87373
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8500 1.2046939 -0.75634562 0 0.10128171 2.2433251 505.69974
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9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511
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9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068
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10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856
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Loop time of 0.208663 on 4 procs for 10000 steps with 420 atoms
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Performance: 12421919.467 tau/day, 47924.072 timesteps/s
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95.5% CPU use with 4 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 | 0.031368 | 0.032216 | 0.033688 | 0.5 | 15.44
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Neigh | 0.0093348 | 0.0097306 | 0.010144 | 0.3 | 4.66
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Comm | 0.059824 | 0.065823 | 0.07057 | 1.8 | 31.55
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Output | 0.00033283 | 0.00043827 | 0.00073981 | 0.0 | 0.21
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Modify | 0.067317 | 0.071492 | 0.075636 | 1.3 | 34.26
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Other | | 0.02896 | | | 13.88
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Nlocal: 105 ave 106 max 103 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 44.75 ave 47 max 44 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Neighs: 277 ave 296 max 255 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 1108
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Ave neighs/atom = 2.6381
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Neighbor list builds = 564
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Dangerous builds = 0
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Total wall time: 0:00:00
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