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lammps/examples/VISCOSITY/log.wall.2d.12Sep13
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log.wall.2d.12Sep13
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LAMMPS (10 Sep 2013)
# sample LAMMPS input script for viscosity of 2d LJ liquid
# use shearing wall, thermostat via fix langevin
# settings
variable x equal 20
variable y equal 20
variable ylo equal -2.5
variable yhi equal 23
variable rho equal 0.6
variable t equal 1.0
variable rc equal 2.5
variable srate equal 2.7
# problem setup
units lj
dimension 2
atom_style atomic
neigh_modify delay 0 every 1
lattice sq2 ${rho}
lattice sq2 0.5999999999999999778
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
region simbox block 0 $x ${ylo} ${yhi} -0.1 0.1
region simbox block 0 20 ${ylo} ${yhi} -0.1 0.1
region simbox block 0 20 -2.5 ${yhi} -0.1 0.1
region simbox block 0 20 -2.5 23 -0.1 0.1
create_box 3 simbox
Created orthogonal box = (0 -4.56435 -0.182574) to (36.5148 41.9921 0.182574)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 1020 atoms
mass * 1.0
pair_style lj/cut ${rc}
pair_style lj/cut 2.5
pair_coeff * * 1 1
region lower block INF INF INF 0.0 INF INF
region upper block INF INF $y INF INF INF
region upper block INF INF 20 INF INF INF
group lower region lower
120 atoms in group lower
group upper region upper
120 atoms in group upper
set group lower type 2
120 settings made for type
set group upper type 3
120 settings made for type
group wall union lower upper
240 atoms in group wall
group flow subtract all wall
780 atoms in group flow
velocity flow create $t 97287
velocity flow create 1 97287
velocity upper set ${srate} 0.0 0.0 units box
velocity upper set 2.7000000000000001776 0.0 0.0 units box
compute thermal flow temp/partial 0 1 0
compute flow flow temp
fix 1 all nve
fix 2 flow langevin $t $t 0.1 498094
fix 2 flow langevin 1 $t 0.1 498094
fix 2 flow langevin 1 1 0.1 498094
fix_modify 2 temp thermal
fix 3 wall setforce 0.0 0.0 0.0
fix 4 flow ave/spatial 20 500 10000 y center 0.05 vx units reduced file profile.wall.2d
fix 5 all enforce2d
# equilibration run
variable ybox equal $y*ylat
variable ybox equal 20*ylat
compute tilt flow temp/ramp vx 0 ${srate} y 0 ${ybox} units box
compute tilt flow temp/ramp vx 0 2.7000000000000001776 y 0 ${ybox} units box
compute tilt flow temp/ramp vx 0 2.7000000000000001776 y 0 36.514837167011073404 units box
thermo 1000
thermo_style custom step temp c_tilt epair etotal press pxy
run 20000
Memory usage per processor = 2.07358 Mbytes
Step Temp tilt E_pair TotEng Press Pxy
0 1.1937193 2.1893943 -1.4419854 -0.24943634 -0.78936698 0.014349737
1000 1.3454512 1.9300306 -1.5968842 -0.25275207 0.66766599 -0.14162185
2000 1.4039236 1.7347077 -1.5342253 -0.13167808 1.0083521 0.018815371
3000 1.3819158 1.5842676 -1.524631 -0.14406998 0.97986119 -0.20808108
4000 1.4881542 1.5610517 -1.5931464 -0.10645124 0.62306586 -0.033136726
5000 1.5698331 1.5343155 -1.4364232 0.13187076 1.5429086 0.04099089
6000 1.5016907 1.3826377 -1.5745056 -0.074287159 0.89913208 -0.17399314
7000 1.5675532 1.3910161 -1.5675986 -0.0015822389 0.88703243 -0.024467694
8000 1.5310724 1.2722437 -1.5156796 0.01389173 1.1371195 -0.16555072
9000 1.6032459 1.2470143 -1.5962343 0.0054397805 0.77091045 -0.086815594
10000 1.6039245 1.2027956 -1.4895158 0.11283619 1.3679611 0.11825916
11000 1.6678981 1.2385666 -1.5499806 0.11628229 1.0490591 0.0051108128
12000 1.6356227 1.1497443 -1.5538343 0.080184906 1.0649052 0.040263125
13000 1.7271885 1.2038792 -1.4858355 0.23965967 1.4062221 -0.26024536
14000 1.7125742 1.1453219 -1.5872938 0.12360137 0.88981816 -0.09475299
15000 1.697457 1.1240109 -1.4765483 0.21924452 1.3295682 0.071859191
16000 1.7020133 1.0993042 -1.5531753 0.14716935 1.0382104 -0.036836887
17000 1.776422 1.1390987 -1.5823549 0.19232551 1.0805974 0.10662874
18000 1.7459818 1.0439137 -1.5078975 0.23637253 1.313287 -0.082282891
19000 1.838868 1.1156637 -1.5844104 0.25265482 1.0841384 -0.10556118
20000 1.7992553 1.0250579 -1.5002936 0.29719771 1.3325389 0.16740981
Loop time of 5.02844 on 1 procs for 20000 steps with 1020 atoms
Pair time (%) = 2.58723 (51.4519)
Neigh time (%) = 0.77584 (15.429)
Comm time (%) = 0.099901 (1.98672)
Outpt time (%) = 0.000553131 (0.011)
Other time (%) = 1.56492 (31.1213)
Nlocal: 1020 ave 1020 max 1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 323 ave 323 max 323 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7032 ave 7032 max 7032 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7032
Ave neighs/atom = 6.89412
Neighbor list builds = 3072
Dangerous builds = 0
# data gathering run
variable visc equal -pxy/(v_srate/ly)
fix vave all ave/time 1000 1 1000 v_visc ave running
thermo_style custom step temp pxy v_visc f_vave
thermo_modify temp tilt
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438)
#dump 1 all custom 1000 dump.wall.2d id type x y z
run 50000
Memory usage per processor = 2.11173 Mbytes
Step Temp Pxy visc vave
20000 1.0250579 0.18425325 -3.1771004 -3.1771004
21000 1.032232 -0.011301665 0.19487594 -1.4911123
22000 1.0813633 -0.11758517 2.0275349 -0.31822987
23000 1.0220607 -0.25775248 4.4444563 0.87244166
24000 1.0210253 -0.068163349 1.1753486 0.93302306
25000 1.0177923 -0.021423703 0.36941143 0.83908779
26000 1.0382206 -0.21638355 3.731127 1.2522363
27000 1.0385115 -0.12852776 2.2162193 1.3727341
28000 1.0003333 -0.15923771 2.7457545 1.5252919
29000 1.0135986 0.022866973 -0.3942979 1.333333
30000 1.0194233 0.063159972 -1.0890748 1.1131141
31000 1.0514567 -0.2541318 4.3820244 1.3855233
32000 1.0285306 -0.054192652 0.93445026 1.3508253
33000 1.0071874 0.01731204 -0.29851354 1.2330154
34000 1.0322195 -0.0049804328 0.085878187 1.1565396
35000 1.0173715 0.14221616 -2.45225 0.93099026
36000 1.0409851 -0.23434525 4.0408426 1.1139228
37000 1.0664089 -0.027817311 0.47965716 1.0786858
38000 0.99623633 0.11484829 -1.9803425 0.91768428
39000 1.0449413 -0.023397198 0.40344064 0.8919721
40000 0.9563429 0.0041168584 -0.070987474 0.84611688
41000 1.0382254 -0.33271224 5.7369962 1.0684296
42000 1.0321466 0.031491943 -0.54301928 0.99836659
43000 1.0350994 -0.10776809 1.8582579 1.0341954
44000 1.0488543 -0.12171179 2.0986907 1.0767752
45000 0.96826694 0.061744254 -1.0646634 0.99441218
46000 1.0756992 -0.16891801 2.912673 1.0654589
47000 1.029474 -0.029124844 0.50220311 1.0453426
48000 1.0457638 0.23801238 -4.1040754 0.86777646
49000 1.016492 -0.058257033 1.0045329 0.87233501
50000 1.0220214 -0.11109438 1.9156134 0.90598915
51000 1.0346746 -0.19761354 3.4074736 0.98416054
52000 1.0209176 -0.017517632 0.30205859 0.96349078
53000 0.93831183 0.069226265 -1.1936766 0.90004468
54000 0.97965871 -0.090969867 1.5686041 0.91914638
55000 1.0079917 0.035017794 -0.60381594 0.87684187
56000 1.0115963 -0.22451618 3.8713589 0.95777476
57000 1.017181 -0.10151542 1.7504423 0.97863444
58000 0.99997602 0.095913805 -1.653853 0.91113476
59000 1.0264522 -0.14591873 2.5160939 0.95125874
60000 0.96275934 -0.031236122 0.53860812 0.94119409
61000 1.0350612 -0.16189857 2.7916362 0.98525223
62000 1.0187115 -0.072384719 1.2481382 0.99136586
63000 1.0180989 0.16057484 -2.7688109 0.9059073
64000 0.94578895 -0.12881896 2.2212405 0.93513692
65000 1.0563618 -0.011446086 0.19736621 0.91909843
66000 1.0213837 -0.20130056 3.4710492 0.97339525
67000 1.0426376 -0.053212874 0.91755585 0.97223193
68000 0.96934378 0.1068193 -1.8418977 0.91480072
69000 1.0618645 -0.10864818 1.8734334 0.93397337
70000 0.97359099 -0.090976899 1.5687254 0.94641949
Loop time of 12.7119 on 1 procs for 50000 steps with 1020 atoms
Pair time (%) = 6.47588 (50.9434)
Neigh time (%) = 2.05525 (16.1679)
Comm time (%) = 0.257193 (2.02324)
Outpt time (%) = 0.000914574 (0.00719461)
Other time (%) = 3.92268 (30.8583)
Nlocal: 1020 ave 1020 max 1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 320 ave 320 max 320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7007 ave 7007 max 7007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7007
Ave neighs/atom = 6.86961
Neighbor list builds = 8152
Dangerous builds = 0
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