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