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lammps/examples/VISCOSITY/log.wall.2d.1Feb14
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LAMMPS (1 Feb 2014)
# 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 0.6
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 2.7 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 2.7 y 0 ${ybox} units box
compute tilt flow temp/ramp vx 0 2.7 y 0 36.5148371670111 units box
thermo 1000
thermo_style custom step temp c_tilt epair etotal press pxy
run 20000
Memory usage per processor = 2.06571 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 1.4039346 1.7347137 -1.5342289 -0.13167071 1.008354 0.018819298
3000 1.4366164 1.6062771 -1.5387082 -0.10350032 1.0397303 -0.1707825
4000 1.4109705 1.529146 -1.5813814 -0.1717942 0.8261407 -0.083290587
5000 1.5048218 1.4638099 -1.4771896 0.026156803 1.2811761 0.10617426
6000 1.4732731 1.3291657 -1.5848926 -0.11306394 0.87088047 -0.078205262
7000 1.5878351 1.3674924 -1.5563906 0.029887788 1.0613527 -0.12731515
8000 1.6514036 1.3361332 -1.5283327 0.1214519 1.2440283 -0.22095466
9000 1.6293224 1.1961769 -1.5963023 0.031422811 0.78644571 -0.05204626
10000 1.6942081 1.2257803 -1.4599247 0.23262242 1.4657509 0.1035164
11000 1.7138453 1.1753464 -1.5590901 0.15307494 0.95417101 -0.025106722
12000 1.7266196 1.2007806 -1.5893891 0.13553773 1.0787435 0.098092592
13000 1.7207128 1.1144055 -1.5482322 0.17079356 1.1747293 -0.14991275
14000 1.7945777 1.1420807 -1.5829923 0.20982594 1.0237707 0.022798338
15000 1.8020798 1.0923181 -1.4742089 0.32610413 1.5137094 0.15142119
16000 1.8094386 1.1147657 -1.5756134 0.23205124 1.0384998 0.039411258
17000 1.8504661 1.1454342 -1.6013307 0.24732123 0.99885985 0.064524284
18000 1.8120967 1.0611987 -1.5274247 0.28289545 1.2153993 -0.26659063
19000 1.9125001 1.1489776 -1.5897343 0.32089077 0.92800706 -0.13377604
20000 1.8159111 1.0646767 -1.5138561 0.30027466 1.344041 0.13332455
Loop time of 4.58235 on 1 procs for 20000 steps with 1020 atoms
Pair time (%) = 2.26221 (49.3678)
Neigh time (%) = 0.727145 (15.8684)
Comm time (%) = 0.100413 (2.1913)
Outpt time (%) = 0.000513554 (0.0112072)
Other time (%) = 1.49207 (32.5613)
Nlocal: 1020 ave 1020 max 1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 327 ave 327 max 327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6986 ave 6986 max 6986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6986
Ave neighs/atom = 6.84902
Neighbor list builds = 3127
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:439)
# only need to run for 5000 steps to make a good 100-frame movie
#dump 1 all custom 50 dump.wall.2d id type x y z vx
#dump 1 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2
#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red
run 50000
Memory usage per processor = 2.10386 Mbytes
Step Temp Pxy visc vave
20000 1.0646767 0.15189449 -2.6191346 -2.6191346
21000 1.0786918 -0.10890107 1.877794 -0.3706703
22000 1.0900211 0.13731881 -2.3678043 -1.0363816
23000 1.0651319 -0.28509211 4.9158768 0.45168298
24000 1.0175701 -0.040455765 0.69758351 0.50086309
25000 1.0125344 0.043662601 -0.75287937 0.29190601
26000 1.0857086 -0.19503005 3.3629261 0.73062318
27000 0.99062507 -0.053424367 0.92120263 0.75444561
28000 0.99171297 -0.058537212 1.009364 0.78276988
29000 1.0149672 -0.031160198 0.53729895 0.75822278
30000 1.0485095 0.19756111 -3.4065694 0.37960531
31000 1.0677328 -0.0041714932 0.071929547 0.35396567
32000 1.1082895 -0.056056758 0.96659327 0.40109087
33000 1.0048242 -0.1384997 2.3881667 0.54302485
34000 1.047045 -0.016373106 0.28232339 0.52564476
35000 1.0196427 0.16916051 -2.9168546 0.31048854
36000 1.0362892 -0.20425258 3.5219512 0.49939811
37000 1.0633356 0.10439152 -1.8000353 0.37165181
38000 1.015715 0.058051671 -1.0009918 0.29940741
39000 1.0385941 -0.16716069 2.8823715 0.42855562
40000 1.011397 -0.052797719 0.91039728 0.45150046
41000 0.98609436 -0.1553228 2.6782492 0.55271631
42000 0.96711394 -0.046794703 0.80688657 0.56376719
43000 0.99413772 0.035847044 -0.61811479 0.51452211
44000 1.0240733 0.02187727 -0.37723234 0.47885193
45000 0.97952963 0.097145869 -1.6750976 0.39600772
46000 1.0025347 -0.18830187 3.2469113 0.50159674
47000 1.0256026 -0.018237157 0.31446543 0.49491348
48000 0.98291299 0.179511 -3.0953293 0.371112
49000 1.0402649 -0.11378523 1.9620121 0.424142
50000 1.0049318 0.034725323 -0.59877283 0.39114475
51000 1.0732488 -0.209848 3.6184337 0.49199753
52000 0.97684232 0.00028492106 -0.0049129273 0.47693964
53000 0.92940891 0.11857333 -2.0445739 0.40277747
54000 1.0251118 -0.095039337 1.6387745 0.43809167
55000 0.99517914 0.063163955 -1.0891435 0.39566847
56000 0.99165209 -0.35577322 6.1346395 0.5507758
57000 1.0225405 -0.077905942 1.3433413 0.57163279
58000 1.0021926 0.20894163 -3.602805 0.46459592
59000 0.97414863 -0.21189296 3.6536952 0.5443234
60000 0.99605625 -0.029227184 0.50396777 0.54333912
61000 0.95282293 -0.26403219 4.5527381 0.638801
62000 0.94153456 0.0040018 -0.069003507 0.62234043
63000 1.0511126 -0.012076417 0.20823508 0.61292894
64000 1.0383869 -0.21624175 3.728682 0.6821679
65000 1.0060049 -0.10456568 1.8030384 0.70653465
66000 1.0325485 -0.068797861 1.1862896 0.7167422
67000 1.0362817 -0.13561168 2.3383682 0.75052608
68000 1.0058202 -0.039842193 0.68700361 0.7492297
69000 1.0175259 -0.18169494 3.1329872 0.79690485
70000 1.0369101 -0.16530295 2.8503381 0.83716825
Loop time of 11.5341 on 1 procs for 50000 steps with 1020 atoms
Pair time (%) = 5.65688 (49.0449)
Neigh time (%) = 1.88743 (16.3639)
Comm time (%) = 0.253797 (2.20041)
Outpt time (%) = 0.00080061 (0.00694124)
Other time (%) = 3.73519 (32.3839)
Nlocal: 1020 ave 1020 max 1020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 318 ave 318 max 318 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6936 ave 6936 max 6936 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6936
Ave neighs/atom = 6.8
Neighbor list builds = 8105
Dangerous builds = 0
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