forked from lijiext/lammps
135 lines
4.6 KiB
Groff
135 lines
4.6 KiB
Groff
|
LAMMPS (7 Jul 2009)
|
||
|
|
# 2d LJ obstacle flow
|
||
|
|
|
||
|
|
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 40 0 10 -0.25 0.25
|
||
|
|
create_box 3 box
|
||
|
|
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||
|
|
4 by 1 by 1 processor grid
|
||
|
|
create_atoms 1 box
|
||
|
|
Created 840 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
|
||
|
|
120 atoms in group lower
|
||
|
|
region 2 block INF INF 8.75 INF INF INF
|
||
|
|
group upper region 2
|
||
|
|
120 atoms in group upper
|
||
|
|
group boundary union lower upper
|
||
|
|
240 atoms in group boundary
|
||
|
|
group flow subtract all boundary
|
||
|
|
600 atoms in group flow
|
||
|
|
|
||
|
|
set group lower type 2
|
||
|
|
120 settings made for type
|
||
|
|
set group upper type 3
|
||
|
|
120 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
|
||
|
|
|
||
|
|
# Poiselle 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 -0.5 0.0
|
||
|
|
fix 6 flow addforce 1.0 0.0 0.0
|
||
|
|
|
||
|
|
# 2 obstacles
|
||
|
|
|
||
|
|
region void1 sphere 10 4 0 3
|
||
|
|
delete_atoms region void1
|
||
|
|
Deleted 36 atoms, new total = 804
|
||
|
|
region void2 sphere 20 7 0 3
|
||
|
|
delete_atoms region void2
|
||
|
|
Deleted 35 atoms, new total = 769
|
||
|
|
|
||
|
|
fix 7 flow indent 100 sphere 10 4 0 4
|
||
|
|
fix 8 flow indent 100 sphere 20 7 0 4
|
||
|
|
fix 9 all enforce2d
|
||
|
|
|
||
|
|
# Run
|
||
|
|
|
||
|
|
timestep 0.003
|
||
|
|
thermo 1000
|
||
|
|
thermo_modify temp mobile
|
||
|
|
|
||
|
|
dump 1 all atom 100 dump.obstacle
|
||
|
|
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||
|
|
|
||
|
|
run 25000
|
||
|
|
Memory usage per processor = 1.6747 Mbytes
|
||
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
||
|
|
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
|
||
|
|
1000 1 -0.31542378 0 0.3711822 1.175277 1269.5736
|
||
|
|
2000 1 -0.41219854 0 0.27440745 1.1491113 1299.751
|
||
|
|
3000 1 -0.47091634 0 0.21568964 1.5138975 1319.4646
|
||
|
|
4000 1 -0.53218028 0 0.1544257 1.4947487 1368.5894
|
||
|
|
5000 1 -0.46667863 0 0.21992736 1.2479263 1416.3743
|
||
|
|
6000 1 -0.48435058 0 0.20225541 1.1547645 1435.6664
|
||
|
|
7000 1 -0.45166298 0 0.23494301 1.2360154 1436.1059
|
||
|
|
8000 1 -0.42767328 0 0.2589327 1.0669461 1445.2577
|
||
|
|
9000 1 -0.3731244 0 0.31348158 1.0759192 1437.8863
|
||
|
|
10000 1 -0.38390694 0 0.30269904 1.0086513 1433.1836
|
||
|
|
11000 1 -0.38602215 0 0.30058383 0.97948448 1433.262
|
||
|
|
12000 1 -0.39324632 0 0.29335966 1.0627957 1439.8189
|
||
|
|
13000 1 -0.38406328 0 0.3025427 1.0506023 1450.2548
|
||
|
|
14000 1 -0.39923996 0 0.28736602 1.0593743 1453.5768
|
||
|
|
15000 1 -0.39243934 0 0.29416664 1.0295791 1451.2386
|
||
|
|
16000 1 -0.39115558 0 0.2954504 0.99442342 1452.2425
|
||
|
|
17000 1 -0.37672706 0 0.30987892 1.1334027 1446.7615
|
||
|
|
18000 1 -0.39587578 0 0.2907302 1.0416836 1451.6676
|
||
|
|
19000 1 -0.37159192 0 0.31501406 0.97004312 1453.7464
|
||
|
|
20000 1 -0.37573625 0 0.31086973 1.0174394 1456.2812
|
||
|
|
21000 1 -0.37788053 0 0.30872545 0.93039844 1468.4444
|
||
|
|
22000 1 -0.38096917 0 0.30563681 1.0034608 1464.2511
|
||
|
|
23000 1 -0.37098283 0 0.31562315 0.98141206 1460.3666
|
||
|
|
24000 1 -0.37160721 0 0.31499877 0.98831948 1462.133
|
||
|
|
25000 1 -0.39191532 0 0.29469067 1.0326092 1457.8187
|
||
|
|
Loop time of 8.08862 on 4 procs for 25000 steps with 769 atoms
|
||
|
|
|
||
|
|
Pair time (%) = 0.273889 (3.3861)
|
||
|
|
Neigh time (%) = 0.0620313 (0.766896)
|
||
|
|
Comm time (%) = 3.63789 (44.9754)
|
||
|
|
Outpt time (%) = 0.321601 (3.97597)
|
||
|
|
Other time (%) = 3.79321 (46.8957)
|
||
|
|
|
||
|
|
Nlocal: 192.25 ave 235 max 157 min
|
||
|
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||
|
|
Nghost: 42.25 ave 46 max 38 min
|
||
|
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||
|
|
Neighs: 401.25 ave 540 max 283 min
|
||
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||
|
|
|
||
|
|
Total # of neighbors = 1605
|
||
|
|
Ave neighs/atom = 2.08713
|
||
|
|
Neighbor list builds = 1636
|
||
|
|
Dangerous builds = 0
|