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