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lammps/examples/flow/log.15Feb16.flow.pois.g++.1
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LAMMPS (15 Feb 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)
1 by 1 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:445)
#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 = 2.47395 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 0 0 0.71190476 0.52314537 571.54286
500 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806
1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179
1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778
2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676
2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729
3000 1 -0.48849353 0 0.22341123 1.5091361 553.64637
3500 1.2404547 -0.63017551 0 0.25291012 1.768107 535.22599
4000 1 -0.71545964 0 -0.0035548789 2.2079822 516.73161
4500 1.2270239 -0.78740977 0 0.086114399 2.6094706 503.17906
5000 1 -0.8367971 0 -0.12489233 3.186175 498.73275
5500 1.2257721 -0.77200456 0 0.10062844 2.6369599 502.75573
6000 1 -0.6766551 0 0.035249665 2.2092944 512.08396
6500 1.2201203 -0.67876788 0 0.18984154 1.8784541 517.92079
7000 1 -0.68555696 0 0.026347797 1.8142356 516.44963
7500 1.2482526 -0.7345934 0 0.15404357 2.0253109 511.4042
8000 1 -0.70068231 0 0.011222455 2.1739831 504.55527
8500 1.2151375 -0.77680457 0 0.088257564 2.6264947 498.00946
9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523
9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877
10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444
Loop time of 0.308209 on 1 procs for 10000 steps with 420 atoms
Performance: 8409879.284 tau/day, 32445.522 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13686 | 0.13686 | 0.13686 | 0.0 | 44.40
Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 10.02
Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 2.07
Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06
Modify | 0.11606 | 0.11606 | 0.11606 | 0.0 | 37.66
Other | | 0.01783 | | | 5.79
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 48 ave 48 max 48 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1124 ave 1124 max 1124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1124
Ave neighs/atom = 2.67619
Neighbor list builds = 561
Dangerous builds = 0
Total wall time: 0:00:00
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