LAMMPS (13 Oct 2016) # 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 compute layers all chunk/atom bin/1d y center 0.05 units reduced fix 4 all ave/chunk 20 500 10000 layers vx 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 Neighbor list info ... 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4 -> bins = 27 34 1 Memory usage per processor = 2.7306 Mbytes Step Temp c_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 1.4039195 1.7346977 -1.5342235 -0.13168039 1.0083734 0.018811845 3000 1.3945539 1.6038724 -1.5472166 -0.15402987 0.89714673 -0.21459294 4000 1.4507445 1.5640577 -1.5682837 -0.11896142 0.80780492 -0.11602642 5000 1.5081166 1.5260484 -1.4466585 0.059979546 1.5213379 0.15651364 6000 1.471403 1.3275791 -1.5730732 -0.10311276 0.76780953 -0.028043991 7000 1.5811576 1.3851463 -1.5518076 0.027799848 1.0149281 0.004725238 8000 1.5298095 1.3333038 -1.536974 -0.0086643578 1.2325979 -0.11754624 9000 1.5269137 1.253444 -1.5995915 -0.074174772 0.72678912 0.068344793 10000 1.6201621 1.2415469 -1.4659459 0.15262788 1.4780324 0.12762214 11000 1.6422795 1.2595346 -1.5659612 0.074708257 1.0471534 -0.039697954 12000 1.7111306 1.1978075 -1.5685671 0.14088596 0.97371007 0.099889098 13000 1.6871075 1.1495076 -1.4967158 0.18873768 1.3445558 -0.058891196 14000 1.7237433 1.1976445 -1.5857394 0.13631394 0.96603231 0.082195882 15000 1.7080799 1.1550766 -1.4962561 0.21014912 1.3733324 0.062008565 16000 1.7030363 1.1186642 -1.5735945 0.12777215 1.0071474 -0.12038271 17000 1.7442786 1.1134856 -1.5544631 0.18810536 0.98640596 -0.10793154 18000 1.7433517 1.0565945 -1.4702226 0.27141996 1.5983127 -0.1847178 19000 1.7909641 1.071494 -1.5628363 0.22637195 1.0487763 -0.16215298 20000 1.8291721 1.1152277 -1.4955372 0.33184161 1.4404718 0.13157652 Loop time of 4.60977 on 1 procs for 20000 steps with 1020 atoms Performance: 1874278.390 tau/day, 4338.607 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2771 | 2.2771 | 2.2771 | 0.0 | 49.40 Neigh | 0.77127 | 0.77127 | 0.77127 | 0.0 | 16.73 Comm | 0.08461 | 0.08461 | 0.08461 | 0.0 | 1.84 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.01 Modify | 1.3487 | 1.3487 | 1.3487 | 0.0 | 29.26 Other | | 0.1277 | | | 2.77 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 319 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6977 ave 6977 max 6977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6977 Ave neighs/atom = 6.8402 Neighbor list builds = 3091 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:474) # 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 2 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2 #dump_modify 2 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red run 50000 Memory usage per processor = 2.73133 Mbytes Step Temp Pxy v_visc f_vave 20000 1.1152277 0.14873839 -2.5647136 -2.5647136 21000 1.0675243 -0.064336523 1.1093622 -0.72767568 22000 1.1044647 -0.092189802 1.5896396 0.044762746 23000 1.0278193 -0.16030404 2.7641414 0.72460741 24000 1.032998 -0.025162118 0.43387337 0.6664606 25000 1.012257 0.15289388 -2.6363671 0.11598931 26000 1.0678095 -0.15317374 2.6411929 0.47673268 27000 0.99951185 -0.013635884 0.23512515 0.44653174 28000 1.0663423 -0.061009474 1.0519935 0.51380527 29000 1.0753719 -0.037018843 0.63832026 0.52625677 30000 1.0749259 -0.0092916614 0.16021721 0.49298044 31000 1.0171594 -0.14103555 2.4318926 0.65455646 32000 1.0811717 -0.22037237 3.7999068 0.89650648 33000 1.0123567 -0.076368085 1.3168239 0.92652915 34000 1.0923478 -0.017551868 0.30264892 0.88493714 35000 1.0252013 0.0042522796 -0.073322558 0.82504591 36000 1.0205412 -0.17942577 3.0938596 0.95850554 37000 1.016861 -0.15185242 2.6184092 1.0507224 38000 1.0156825 -0.058057333 1.0010894 1.0481101 39000 1.0299458 -0.028138186 0.48519005 1.0199641 40000 1.0109947 0.069370747 -1.1961679 0.91443404 41000 0.99255941 -0.20057649 3.4585639 1.0300763 42000 0.93280953 -0.20797609 3.5861562 1.1412102 43000 0.98040039 0.070643632 -1.2181165 1.0429049 44000 1.001795 -0.06620924 1.1416537 1.0468549 45000 0.96231963 0.028026245 -0.48325983 0.98800432 46000 1.0193639 -0.15553891 2.6819757 1.050744 47000 1.0241202 0.0053565438 -0.092363514 1.0099187 48000 0.9736932 0.12643935 -2.1802085 0.89991435 49000 0.96326617 -0.14719163 2.5380426 0.95451862 50000 0.99008772 0.03563038 -0.61437884 0.90390903 51000 1.0689018 -0.11122259 1.9178243 0.93559388 52000 1.0123467 0.021882959 -0.37733044 0.89580829 53000 1.0075671 0.20840798 -3.5936033 0.76376678 54000 0.97454265 -0.027528034 0.47466913 0.75550684 55000 1.0072632 -0.02991098 0.51575854 0.74884717 56000 0.94706748 -0.29624115 5.108121 0.86666538 57000 1.0411989 -0.043160809 0.74422691 0.86344332 58000 1.0040809 0.10858868 -1.8724074 0.7932933 59000 1.0101096 -0.17512944 3.0197775 0.8489554 60000 0.97394086 0.025630293 -0.44194616 0.81747 61000 0.97631407 -0.21776922 3.7550203 0.88741167 62000 0.9650689 -0.036733674 0.63340305 0.88150449 63000 1.0401136 0.11852825 -2.0437965 0.81502038 64000 0.99261276 -0.20362786 3.5111792 0.87493502 65000 1.0397086 -0.056685607 0.97743658 0.87716332 66000 1.0115793 -0.20411863 3.5196415 0.93338626 67000 1.1243059 -0.086897372 1.4983816 0.94515699 68000 1.0005962 0.081847197 -1.4113008 0.89706602 69000 1.0412065 -0.21375629 3.6858249 0.95284119 70000 0.97952466 -0.060208765 1.0381868 0.95451464 Loop time of 11.6259 on 1 procs for 50000 steps with 1020 atoms Performance: 1857923.682 tau/day, 4300.749 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6901 | 5.6901 | 5.6901 | 0.0 | 48.94 Neigh | 2.0175 | 2.0175 | 2.0175 | 0.0 | 17.35 Comm | 0.21634 | 0.21634 | 0.21634 | 0.0 | 1.86 Output | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.01 Modify | 3.3775 | 3.3775 | 3.3775 | 0.0 | 29.05 Other | | 0.3236 | | | 2.78 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 332 ave 332 max 332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6969 ave 6969 max 6969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6969 Ave neighs/atom = 6.83235 Neighbor list builds = 8088 Dangerous builds = 0 Total wall time: 0:00:16