LAMMPS (11 Aug 2017) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # 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 ... 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/2d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.311 | 3.311 | 3.311 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 1.4040333 1.734711 -1.5341934 -0.1315366 1.0087336 0.018587507 3000 1.4356871 1.6159658 -1.5443012 -0.1100217 0.81583778 -0.16479977 4000 1.4899016 1.5528938 -1.6008688 -0.1124279 0.74618053 -0.18803519 5000 1.4896622 1.5026392 -1.4703468 0.01785496 1.3651777 0.082711677 6000 1.4819124 1.4205147 -1.5776347 -0.097175148 0.75962721 -0.015877861 7000 1.5517833 1.4217765 -1.5766902 -0.02642818 0.87002327 -0.13342671 8000 1.5502462 1.2661462 -1.4890595 0.059666872 1.3759979 -0.15353621 9000 1.5789723 1.2563551 -1.5938574 -0.016433119 0.80551438 -0.036000176 10000 1.5965279 1.1999289 -1.4848235 0.11013922 1.3750551 0.058968252 11000 1.659626 1.2161936 -1.584646 0.073352988 0.88976254 0.0010062885 12000 1.6962172 1.2116602 -1.5747279 0.11982634 0.89070922 0.036929482 13000 1.7168752 1.1698538 -1.5052117 0.20998034 1.2996121 -0.20218162 14000 1.6886846 1.1822781 -1.5819444 0.10508465 0.82706069 -0.25360569 15000 1.7165727 1.1684424 -1.5321201 0.18276965 1.1376509 0.11810967 16000 1.7204103 1.125794 -1.5750855 0.14363809 0.98268487 -0.14861255 17000 1.7735386 1.1339148 -1.582581 0.1892188 0.86646692 -0.091622508 18000 1.717469 1.0385755 -1.5100976 0.20568763 1.255478 -0.29469266 19000 1.7698415 1.0874485 -1.5621662 0.20594009 1.0347994 -0.10892005 20000 1.792444 1.0426465 -1.5044265 0.28626026 1.4323347 0.12655503 Loop time of 4.70196 on 1 procs for 20000 steps with 1020 atoms Performance: 1837532.760 tau/day, 4253.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2283 | 2.2283 | 2.2283 | 0.0 | 47.39 Neigh | 0.77778 | 0.77778 | 0.77778 | 0.0 | 16.54 Comm | 0.099155 | 0.099155 | 0.099155 | 0.0 | 2.11 Output | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.02 Modify | 1.4911 | 1.4911 | 1.4911 | 0.0 | 31.71 Other | | 0.1044 | | | 2.22 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7004 Ave neighs/atom = 6.86667 Neighbor list builds = 3074 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:489) # 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 Per MPI rank memory allocation (min/avg/max) = 3.311 | 3.311 | 3.311 Mbytes Step Temp Pxy v_visc f_vave 20000 1.0426465 0.14355498 -2.4753354 -2.4753354 21000 1.0964446 -0.12628544 2.1775548 -0.1488903 22000 1.1035699 -0.051918757 0.89524123 0.19915355 23000 1.0545324 -0.22088448 3.8087371 1.1015494 24000 1.0020776 -0.10530795 1.8158373 1.244407 25000 1.01779 0.15096777 -2.6031549 0.60314668 26000 1.0492143 -0.19373632 3.3406181 0.99421402 27000 1.0124824 -0.065169945 1.123733 1.0104039 28000 1.0221027 -0.093268672 1.6082427 1.0768304 29000 1.0300098 -0.14538197 2.5068383 1.2198312 30000 1.0278243 0.18758708 -3.2345861 0.81488418 31000 0.98860235 -0.040703503 0.70185528 0.80546511 32000 1.0458248 -0.12608798 2.1741499 0.91074856 33000 1.0400593 0.029928731 -0.51606463 0.80883333 34000 1.0808886 -0.018013352 0.31060634 0.7756182 35000 1.0127525 0.052186318 -0.89985481 0.67090113 36000 1.0229275 -0.16299673 2.8105717 0.79676411 37000 1.0056073 -0.077278321 1.3325192 0.82652828 38000 1.0302541 -0.089846866 1.5492401 0.86456574 39000 1.0149467 0.084897885 -1.4639042 0.74814224 40000 1.0105041 0.10104809 -1.742384 0.62954575 41000 1.0531082 -0.32975815 5.6860585 0.85938724 42000 1.088088 -0.070805233 1.220903 0.87510532 43000 1.0325294 0.070126926 -1.2092068 0.78825898 44000 1.0166013 0.043256366 -0.7458746 0.72689363 45000 0.97923206 0.02951896 -0.5089989 0.67935931 46000 1.0454499 -0.31248976 5.3882977 0.85376443 47000 1.0479687 -0.061022563 1.0522192 0.8608521 48000 1.0154571 0.11138576 -1.9206377 0.76493866 49000 1.0184245 -0.11337438 1.9549277 0.80460496 50000 0.96646766 0.12726439 -2.1944348 0.70786175 51000 1.0776188 -0.18653167 3.2163874 0.78625317 52000 1.0607025 0.022681918 -0.39110697 0.75057559 53000 0.96303967 0.11933141 -2.0576455 0.66798086 54000 0.972883 -0.15435967 2.661642 0.7249426 55000 1.0182091 -0.087414187 1.5072931 0.74667456 56000 1.0838666 -0.2111217 3.6403964 0.82488326 57000 0.95154213 -0.011530231 0.19881713 0.80840783 58000 1.025379 0.13860016 -2.3898989 0.72639997 59000 0.99476351 -0.1004342 1.7317987 0.75153494 60000 0.9805793 -0.054653611 0.94239864 0.75619015 61000 0.99849109 -0.18671028 3.2194673 0.81483961 62000 1.0558855 0.041295781 -0.712068 0.77933013 63000 1.0159982 0.046261853 -0.79769857 0.74348857 64000 0.97648387 -0.1644405 2.8354669 0.78997697 65000 0.99310334 0.010319719 -0.17794412 0.76893521 66000 0.99016476 -0.076548933 1.3199422 0.78065877 67000 1.0565688 0.010895471 -0.18787188 0.76048104 68000 1.0174661 0.18176167 -3.1341379 0.68099902 69000 1.0300196 -0.10181728 1.7556474 0.70249199 70000 1.0013193 -0.0019835622 0.034202797 0.68938828 Loop time of 9.89042 on 1 procs for 50000 steps with 1020 atoms Performance: 2183930.425 tau/day, 5055.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6274 | 4.6274 | 4.6274 | 0.0 | 46.79 Neigh | 1.7266 | 1.7266 | 1.7266 | 0.0 | 17.46 Comm | 0.21381 | 0.21381 | 0.21381 | 0.0 | 2.16 Output | 0.0020127 | 0.0020127 | 0.0020127 | 0.0 | 0.02 Modify | 3.1011 | 3.1011 | 3.1011 | 0.0 | 31.35 Other | | 0.2195 | | | 2.22 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: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6972 Ave neighs/atom = 6.83529 Neighbor list builds = 8157 Dangerous builds = 0 Total wall time: 0:00:14