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lammps/examples/flow/log.5Oct16.flow.pois.g++.4
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LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region box block 0 20 0 10 -0.25 0.25
create_box 3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 420 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
# LJ potentials
pair_style lj/cut 1.12246
pair_coeff * * 1.0 1.0 1.12246
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
region 2 block INF INF 8.75 INF INF INF
group upper region 2
60 atoms in group upper
group boundary union lower upper
120 atoms in group boundary
group flow subtract all boundary
300 atoms in group flow
set group lower type 2
60 settings made for type
set group upper type 3
60 settings made for type
# initial velocities
compute mobile flow temp
velocity flow create 1.0 482748 temp mobile
fix 1 all nve
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify 2 temp mobile
# Couette flow
#velocity lower set 0.0 0.0 0.0
#velocity upper set 3.0 0.0 0.0
#fix 3 boundary setforce 0.0 0.0 0.0
#fix 4 all enforce2d
# Poiseuille flow
velocity boundary set 0.0 0.0 0.0
fix 3 lower setforce 0.0 0.0 0.0
fix 4 upper setforce 0.0 NULL 0.0
fix 5 upper aveforce 0.0 -1.0 0.0
fix 6 flow addforce 0.5 0.0 0.0
fix 7 all enforce2d
# Run
timestep 0.003
thermo 500
thermo_modify temp mobile
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 10000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.42246
ghost atom cutoff = 1.42246
binsize = 0.71123 -> bins = 37 32 1
Memory usage per processor = 2.47768 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659
1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407
1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193
2000 1 -0.39362939 0 0.31827537 1.4236 578.9418
2500 1.2272957 -0.42381899 0 0.44989866 1.454461 570.15856
3000 1 -0.49143418 0 0.22047058 1.5345944 554.98632
3500 1.2444907 -0.59761906 0 0.28833979 1.8753537 537.01597
4000 1 -0.70389808 0 0.008006681 2.1377407 521.46953
4500 1.2086391 -0.73613601 0 0.12429994 2.8118471 507.60191
5000 1 -0.82025509 0 -0.10835033 2.9561662 501.69891
5500 1.2136337 -0.75490689 0 0.10908471 2.7434794 505.27439
6000 1 -0.69627045 0 0.015634317 2.4524175 508.59669
6500 1.207632 -0.68640835 0 0.17331064 2.2238608 515.69996
7000 1 -0.69036919 0 0.02153557 2.2262384 515.59362
7500 1.2071424 -0.70836083 0 0.15100956 2.1631657 513.88454
8000 1 -0.72087298 0 -0.0089682187 2.2520771 509.87373
8500 1.2046939 -0.75634562 0 0.10128171 2.2433251 505.69974
9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511
9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068
10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856
Loop time of 0.225282 on 4 procs for 10000 steps with 420 atoms
Performance: 11505578.988 tau/day, 44388.808 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032012 | 0.033154 | 0.035252 | 0.7 | 14.72
Neigh | 0.0094411 | 0.0097138 | 0.010069 | 0.2 | 4.31
Comm | 0.080785 | 0.085431 | 0.088782 | 1.0 | 37.92
Output | 0.0003736 | 0.00039834 | 0.00046349 | 0.2 | 0.18
Modify | 0.062812 | 0.064686 | 0.066481 | 0.6 | 28.71
Other | | 0.0319 | | | 14.16
Nlocal: 105 ave 106 max 103 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 44.75 ave 47 max 44 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 277 ave 296 max 255 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 1108
Ave neighs/atom = 2.6381
Neighbor list builds = 564
Dangerous builds = 0
Total wall time: 0:00:00
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