123 lines
4.1 KiB
Groff
123 lines
4.1 KiB
Groff
LAMMPS (22 Jan 2008)
|
|
# 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 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
|
|
|
|
# Poisseuille 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
|
|
|
|
dump 1 all atom 50 dump.flow
|
|
run 10000
|
|
Memory usage per processor = 1.67714 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 1 0 0 0.71071429 0.5223703 571.43371
|
|
500 1.0967867 -0.3465085 0 0.43299345 3.2514265 571.43371
|
|
1000 1 -0.36129869 0 0.3494156 3.1353617 571.43371
|
|
1500 1.1299217 -0.37859354 0 0.42445794 2.9270341 571.43371
|
|
2000 1 -0.34287506 0 0.36783923 3.0258649 571.43371
|
|
2500 1.0916596 -0.3872134 0 0.38864469 2.8426168 571.43371
|
|
3000 1 -0.42816199 0 0.2825523 2.7129793 571.43371
|
|
3500 0.94744822 -0.47483071 0 0.19853427 2.7259788 571.43371
|
|
4000 1 -0.3684736 0 0.34224069 2.6328623 571.43371
|
|
4500 0.99502131 -0.37808208 0 0.32909378 2.5909215 571.43371
|
|
5000 1 -0.41230276 0 0.29841152 2.9229369 571.43371
|
|
5500 1.0560855 -0.48401682 0 0.26655822 2.472482 571.43371
|
|
6000 1 -0.4068915 0 0.30382279 2.3428133 571.43371
|
|
6500 1.0437572 -0.41914338 0 0.32266981 2.6151758 571.43371
|
|
7000 1 -0.42595992 0 0.28475437 2.3109881 571.43371
|
|
7500 1.0600587 -0.336143 0 0.41725588 2.3511832 571.43371
|
|
8000 1 -0.40369591 0 0.30701838 2.6195769 571.43371
|
|
8500 1.0750756 -0.43763885 0 0.32643275 2.2469938 571.43371
|
|
9000 1 -0.44198063 0 0.26873366 2.5250617 571.43371
|
|
9500 1.0263815 -0.43395816 0 0.29550586 2.5922753 571.43371
|
|
10000 1 -0.47197889 0 0.23873539 2.4144186 571.43371
|
|
Loop time of 4.11115 on 4 procs for 10000 steps with 420 atoms
|
|
|
|
Pair time (%) = 0.0713452 (1.73541)
|
|
Neigh time (%) = 0.0230771 (0.561329)
|
|
Comm time (%) = 3.20043 (77.8475)
|
|
Outpt time (%) = 0.163546 (3.9781)
|
|
Other time (%) = 0.652753 (15.8776)
|
|
|
|
Nlocal: 105 ave 116 max 95 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Nghost: 41.75 ave 46 max 39 min
|
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
Neighs: 237.5 ave 301 max 178 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 950
|
|
Ave neighs/atom = 2.2619
|
|
Neighbor list builds = 973
|
|
Dangerous builds = 0
|