LAMMPS (13 Oct 2016) # sample LAMMPS input script for viscosity of 2d LJ liquid # Green-Kubo method via fix ave/correlate # settings variable x equal 20 variable y equal 20 variable rho equal 0.6 variable t equal 1.0 variable rc equal 2.5 variable p equal 400 # correlation length variable s equal 5 # sample interval variable d equal $p*$s # dump interval variable d equal 400*$s variable d equal 400*5 # 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 0 $y -0.1 0.1 region simbox block 0 20 0 $y -0.1 0.1 region simbox block 0 20 0 20 -0.1 0.1 create_box 1 simbox Created orthogonal box = (0 0 -0.182574) to (36.5148 36.5148 0.182574) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 800 atoms pair_style lj/cut ${rc} pair_style lj/cut 2.5 pair_coeff * * 1 1 mass * 1.0 velocity all create $t 97287 velocity all create 1 97287 # equilibration run fix 1 all nve fix 2 all langevin $t $t 0.1 498094 fix 2 all langevin 1 $t 0.1 498094 fix 2 all langevin 1 1 0.1 498094 fix 3 all enforce2d thermo $d thermo 2000 run 10000 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 27 1 Memory usage per processor = 2.47956 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -1.56492 0 -0.56617 -1.535262 2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098 4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568 6000 1.0384014 -1.6029223 0 -0.5658189 0.82862123 8000 1.0035814 -1.5749989 0 -0.57267191 1.1514978 10000 1.0149864 -1.5834783 0 -0.56976064 0.94535991 Loop time of 1.68923 on 1 procs for 10000 steps with 800 atoms Performance: 2557381.154 tau/day, 5919.864 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 | 0.93939 | 0.93939 | 0.93939 | 0.0 | 55.61 Neigh | 0.22535 | 0.22535 | 0.22535 | 0.0 | 13.34 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 1.67 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.00 Modify | 0.44989 | 0.44989 | 0.44989 | 0.0 | 26.63 Other | | 0.0463 | | | 2.74 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 262 ave 262 max 262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5587 ave 5587 max 5587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5587 Ave neighs/atom = 6.98375 Neighbor list builds = 1101 Dangerous builds = 0 velocity all scale $t velocity all scale 1 unfix 2 # Green-Kubo viscosity calculation reset_timestep 0 # Define distinct components of symmetric traceless stress tensor variable pxy equal pxy variable pxx equal pxx-press fix SS all ave/correlate $s $p $d v_pxy v_pxx type auto file profile.gk.2d ave running fix SS all ave/correlate 5 $p $d v_pxy v_pxx type auto file profile.gk.2d ave running fix SS all ave/correlate 5 400 $d v_pxy v_pxx type auto file profile.gk.2d ave running fix SS all ave/correlate 5 400 2000 v_pxy v_pxx type auto file profile.gk.2d ave running # Diagonal components of SS are larger by factor 2-2/d, # which is 4/3 for d=3, but 1 for d=2. # See Daivis and Evans, J.Chem.Phys, 100, 541-547 (1994) variable scale equal 1.0/$t*vol*$s*dt variable scale equal 1.0/1*vol*$s*dt variable scale equal 1.0/1*vol*5*dt variable diagfac equal 2-2/2 variable vxy equal trap(f_SS[3])*${scale} variable vxy equal trap(f_SS[3])*33.3333333333333 variable vxx equal trap(f_SS[4])*${scale}/${diagfac} variable vxx equal trap(f_SS[4])*33.3333333333333/${diagfac} variable vxx equal trap(f_SS[4])*33.3333333333333/1 thermo_style custom step temp press pxy v_vxy v_vxx run 500000 Memory usage per processor = 2.47956 Mbytes Step Temp Press Pxy v_vxy v_vxx 0 1 0.93637929 0.013123478 0.0028704278 3.6139711e-05 2000 0.99103273 0.96182762 0.032871709 1.0973353 1.7302859 4000 1.0416298 0.9238985 0.02532039 -0.51174928 1.3585307 6000 1.0033402 1.049074 0.056300627 -0.52973835 2.1985256 8000 1.0003681 1.1886635 0.019361031 -0.2525203 1.5354203 10000 1.0195921 0.9009639 -0.075997173 0.77178738 1.9426534 12000 1.0026283 0.90425907 -0.10655349 0.59485093 1.4709129 14000 1.0062891 1.120094 0.078261625 1.3430022 1.4154697 16000 0.97921785 1.056538 -0.27861922 1.1095264 1.2162698 18000 1.012419 1.0278053 0.022229371 1.7339307 1.1123441 20000 1.0117709 0.97722275 0.0075466982 1.7749122 1.0704588 22000 1.0008808 1.0572608 0.087832931 1.6516858 1.0614696 24000 1.0002975 1.0118667 -0.068081725 1.4708723 1.0635481 26000 0.98509665 1.1898824 0.21810836 1.5759129 1.101463 28000 0.9891689 1.1456688 0.12141752 1.7952721 1.1441876 30000 1.0071582 0.96554132 0.017641823 1.5696844 1.207463 32000 1.0076807 1.1047186 0.044265263 1.6946819 1.0605558 34000 0.95874174 1.362955 -0.14025695 1.7962468 1.0166685 36000 0.99528173 1.0970028 -0.016714523 1.6378502 1.0580616 38000 1.0124371 0.99493986 -0.041410673 1.5728087 1.0689583 40000 1.0141237 0.98549019 0.047454345 1.5733219 1.0153622 42000 1.0274867 0.93801507 0.089635945 1.5765417 0.99165386 44000 0.98700259 0.94306661 -0.045695708 1.7023399 0.99608779 46000 1.0080948 1.0304791 -0.0046135743 1.738355 0.87443113 48000 0.97227783 1.1829894 0.042219544 1.6953772 0.82755164 50000 0.99046716 1.0095618 0.018697031 1.6358006 0.79907178 52000 1.0129697 0.88794241 -0.045990748 1.6257284 0.8693729 54000 1.0013276 1.0246693 0.012464296 1.711089 0.85652021 56000 1.0385716 0.75426191 -0.04775685 1.6576515 0.80114077 58000 1.0107757 1.0239619 0.029529278 1.62731 1.01175 60000 1.0177033 0.94723439 -0.16871762 1.6492387 1.3267438 62000 1.0210737 1.0225179 0.079638703 1.5703895 1.3460163 64000 1.0106132 1.0188777 0.02699431 1.5335146 1.3032641 66000 0.98531307 1.1224354 -0.0069578014 1.6159073 1.2791611 68000 0.99450728 1.3016366 0.056607824 1.560555 1.2757996 70000 0.98874589 1.0724556 -0.022405835 1.5275425 1.2439185 72000 1.0108814 0.92375729 -0.12669224 1.5118684 1.2223259 74000 1.0098348 1.0635024 -0.12956833 1.4818607 1.2161456 76000 1.0089021 0.98626851 -0.20311631 1.4768989 1.2153601 78000 1.002405 1.008097 -0.089615503 1.4499417 1.1460696 80000 1.0266582 1.0493411 0.16631226 1.4254227 1.1765198 82000 1.01242 0.81710829 0.18713063 1.3872432 1.1213607 84000 1.0262474 1.1125949 -0.0012088503 1.464111 1.1215723 86000 0.99599827 1.0337621 -0.0056500173 1.4658272 1.1000357 88000 0.98713531 1.0665747 -0.10237303 1.5900602 1.0774497 90000 1.0156011 0.96906164 0.13894564 1.5880395 1.1005107 92000 1.0306883 0.78929887 0.0089544803 1.5445295 1.1172449 94000 0.98455669 1.1917323 0.025629181 1.4984833 1.1347838 96000 0.99528576 1.1055136 0.020277014 1.4904339 1.0982899 98000 1.0504589 0.99135546 -0.051989636 1.455444 1.0661495 100000 0.98210335 1.0867432 0.091525725 1.4218731 1.0813261 102000 1.0316494 1.1350259 0.072311903 1.3978862 1.0946066 104000 1.0292338 0.83829357 -0.04098328 1.3809297 1.1853511 106000 0.98153521 1.0653974 -4.3227008e-05 1.3544205 1.2098378 108000 1.0074159 1.0048635 0.1947269 1.3858614 1.2974418 110000 1.0007684 1.1603181 0.13820163 1.3549744 1.3665589 112000 0.98637814 1.0037644 0.049907343 1.3424521 1.3434275 114000 0.99310586 1.0896413 -0.079352378 1.3189065 1.3424599 116000 0.98829858 0.87861443 0.05118496 1.3323643 1.2973572 118000 1.01049 0.96002545 -0.12320659 1.3042553 1.3143529 120000 1.0218378 0.89637436 0.02750584 1.2880273 1.4129925 122000 1.0263547 0.95854694 0.0034110405 1.2998558 1.4125761 124000 0.9899202 1.0492908 -0.13855042 1.2885462 1.4024599 126000 0.98192121 1.1372352 0.16313842 1.2742073 1.3858109 128000 1.002862 0.97650147 0.048928455 1.3089319 1.4032307 130000 0.99785761 0.93146735 0.026478401 1.2798809 1.4133812 132000 0.98956541 0.96523389 -0.10052306 1.2753991 1.4194387 134000 1.0019397 1.0447894 0.13871691 1.2573725 1.4193379 136000 1.0321449 1.1072168 -0.15369414 1.2214357 1.4798406 138000 1.0239483 0.82920716 -0.011872404 1.1990447 1.4537855 140000 1.0082907 1.0012771 0.027192581 1.2017711 1.488733 142000 1.0007865 1.0399048 -0.096251148 1.2255281 1.4836706 144000 1.0001664 1.0071962 -0.083449668 1.188732 1.4747949 146000 1.0202238 1.0702284 -0.063595518 1.1747017 1.457276 148000 1.0248683 1.0227875 0.069198975 1.1641817 1.4482984 150000 1.0127614 0.80897516 0.0044443031 1.1486331 1.4389959 152000 1.0028044 1.0857002 -0.059930891 1.1448366 1.4107488 154000 1.0149836 0.82631625 0.085962962 1.1469054 1.3899228 156000 0.99818966 1.035248 -0.029178797 1.1381571 1.380388 158000 1.0023756 0.94465038 -0.056571392 1.1308549 1.3564606 160000 0.99847665 1.0656894 -0.022026678 1.1397154 1.4343558 162000 0.98084763 1.2446958 0.097934009 1.1180528 1.3973883 164000 0.98358665 1.1626742 -0.010830507 1.1042107 1.3740411 166000 1.0176133 0.91335665 0.054966014 1.1205556 1.3965323 168000 1.0252828 1.0562376 0.025372153 1.1392262 1.4162518 170000 1.0429701 0.78042973 -0.088860018 1.1624209 1.4180095 172000 1.0167826 0.93307169 -0.0028786839 1.1482597 1.4102599 174000 1.0067129 0.93660255 0.13405338 1.1765833 1.3906822 176000 1.0142368 1.1376546 -0.039887725 1.1490071 1.3803357 178000 1.0337679 0.88782002 -0.013087286 1.1537575 1.4217567 180000 0.96700375 1.2700192 -0.17359042 1.1782075 1.4515137 182000 1.0128669 1.0325786 -0.11340517 1.1601019 1.4525292 184000 1.0016786 1.2423822 -0.04019647 1.1535732 1.4506038 186000 1.0068219 0.91016442 0.12827957 1.140122 1.4814336 188000 1.0111052 0.84190116 0.11675343 1.1385292 1.4872393 190000 1.0428535 0.84579508 0.074521906 1.126706 1.5039655 192000 0.98196941 1.1089098 0.10878744 1.1159363 1.4826447 194000 1.0060461 1.0637631 0.0094883212 1.1126571 1.4825394 196000 1.009729 1.0375371 0.001016821 1.104084 1.4675566 198000 1.0130466 0.94423285 -0.065299989 1.0985735 1.4613693 200000 0.99556457 1.0479236 -0.078093695 1.087735 1.4629234 202000 1.0024053 1.0110919 -0.011771169 1.0789047 1.4423084 204000 1.0487373 0.96913936 0.092389554 1.0752111 1.4428081 206000 1.0040089 0.87055365 -0.0029267837 1.0892902 1.4295861 208000 0.98635833 1.1193994 0.043854107 1.0935635 1.4288422 210000 0.99172336 1.0945983 -0.047827928 1.0845738 1.4610522 212000 0.99572889 1.1375524 -0.19281467 1.0820934 1.4492165 214000 1.0146878 0.93324057 0.023347328 1.0666754 1.4359126 216000 0.99707471 0.96782693 0.083402848 1.0567355 1.4261272 218000 1.0072021 0.8155869 -0.094678429 1.0397772 1.4363021 220000 0.99829642 1.0862336 -0.057344135 1.0264114 1.4261186 222000 1.0214364 1.0020523 -0.081278441 1.0259496 1.4104525 224000 1.0007703 1.1398771 -0.014848249 1.0383859 1.4298639 226000 1.0160887 0.97725713 -0.061995296 1.0437407 1.4241759 228000 1.0094934 1.040651 0.0079530479 1.0393089 1.4155728 230000 0.98902579 1.050377 -0.02091325 1.0338013 1.4183238 232000 0.98365162 1.1795485 0.007265917 1.023983 1.42409 234000 0.98804235 0.99142023 -0.14096873 1.0094423 1.4122007 236000 1.0111715 1.0365441 0.03705863 0.9986353 1.3994269 238000 1.028486 0.77859138 0.03686834 0.99615802 1.4123065 240000 1.0048364 1.0507628 0.177815 0.98769158 1.4053338 242000 1.0612408 0.80528323 -0.065846556 0.96795821 1.3983254 244000 0.99451698 0.90507771 0.0090582429 0.95858362 1.3911554 246000 1.0215777 0.88605366 -0.033084099 0.94891089 1.3837671 248000 1.0346251 1.0266325 0.042180226 0.94589414 1.3805736 250000 0.97725995 0.99997539 0.046921107 0.9413025 1.4054541 252000 1.0045133 1.2089315 -0.20100537 0.93463731 1.3855538 254000 1.0396556 0.8806146 0.16822159 0.92217148 1.3836271 256000 0.99769832 1.0692142 0.03603972 0.90825537 1.37561 258000 0.97543457 1.0623702 0.076387425 0.89703273 1.3792596 260000 0.99005919 1.0412698 -0.19142244 0.8920687 1.3587022 262000 1.0014908 1.0353971 0.10763251 0.88126218 1.346977 264000 1.0392437 1.0236348 -0.19905313 0.87431966 1.3383363 266000 1.0110595 0.943378 -0.055766989 0.86561643 1.3383356 268000 1.0155932 0.84263415 -0.046929409 0.87912277 1.3349971 270000 1.060652 0.75643153 -0.10294749 0.87236853 1.3457342 272000 1.0069743 0.97553062 0.029040039 0.84867311 1.3119881 274000 1.0463214 0.67594148 -0.0069642173 0.83557725 1.3142664 276000 1.0042636 0.98929276 -0.12449786 0.834825 1.3009674 278000 0.97917004 1.1268906 -0.078323442 0.84264211 1.302196 280000 1.0082531 1.0527782 -0.036059017 0.83666146 1.3290452 282000 1.0154843 0.92086705 -0.068530775 0.83838607 1.3283441 284000 1.0098619 1.036216 0.037750753 0.83579051 1.3263873 286000 1.0066095 0.98446812 0.02654871 0.82548297 1.3204648 288000 1.0108484 0.9938665 0.0014634473 0.8212407 1.3432121 290000 1.0084713 0.97267996 -0.16071115 0.81647241 1.3116145 292000 1.0056589 0.84166635 0.11872697 0.80604569 1.2982472 294000 1.0209933 0.9891441 -0.08837825 0.7987701 1.2971225 296000 0.99782768 1.0931691 0.03252435 0.7933436 1.3227693 298000 0.97158829 1.0587163 -0.020509263 0.78826707 1.3403092 300000 0.99635509 1.0508706 -0.13999572 0.80661653 1.3636672 302000 1.0244367 0.98051456 0.078987418 0.79690906 1.3579957 304000 1.0164691 0.92957417 -0.052090111 0.78111523 1.3494573 306000 0.99640652 1.0046382 -0.17696034 0.78527471 1.3388528 308000 0.99001053 1.0661668 -0.040494857 0.78802705 1.3391576 310000 1.0176688 0.88160706 -0.16255132 0.77827469 1.328968 312000 1.0030797 1.1056347 0.2012843 0.77588955 1.3216876 314000 1.0135412 0.89411346 0.14573277 0.76605153 1.3369024 316000 1.0289246 0.95183363 -0.13790235 0.76142201 1.3264365 318000 1.0272076 1.0546778 -0.15570037 0.7550118 1.319986 320000 1.0233555 0.69600824 -0.051301259 0.75973858 1.316099 322000 1.0276771 1.006656 -0.037166444 0.77429945 1.3244899 324000 1.0009085 1.1030988 -0.045003287 0.77270822 1.3241261 326000 0.99820481 0.96157265 0.0051561382 0.77066804 1.313479 328000 1.0034746 0.9828709 0.04098644 0.77299241 1.3168281 330000 0.9855772 1.2748992 0.216881 0.76442667 1.3495639 332000 0.9965209 1.1130749 0.090747874 0.75969604 1.3482028 334000 1.035755 0.88167554 0.02819393 0.75757808 1.3424486 336000 0.99996774 1.0190301 0.063460214 0.75227901 1.3506673 338000 0.99767487 1.0766267 0.17431208 0.84059427 1.3246922 340000 1.0253142 0.95542815 -0.057965391 0.83723497 1.3293585 342000 1.0068098 0.97259996 0.10715327 0.83750839 1.326108 344000 0.99340991 1.0870946 -0.068506912 0.82881344 1.3279886 346000 1.0120696 1.0131809 -0.053688663 0.83810272 1.3174796 348000 1.0309753 0.89960386 -0.060363095 0.82821889 1.3105855 350000 1.0037776 1.0091603 0.02135905 0.82421593 1.3062743 352000 0.98591728 1.1377659 -0.083236455 0.82154361 1.3039211 354000 1.0080397 0.80849869 0.00928565 0.8133737 1.2966239 356000 1.0580451 0.75557573 -0.072592855 0.80584322 1.2906508 358000 1.030585 1.0380857 -0.080811662 0.8014706 1.2924957 360000 1.0095237 1.054976 -0.16712924 0.80086617 1.2972352 362000 1.0310879 0.84077595 0.080477352 0.79545805 1.2769439 364000 1.0000238 1.1775906 0.0031139552 0.79173356 1.2839778 366000 1.0190616 0.92848622 -0.046387272 0.79173254 1.3032921 368000 1.0089574 0.88967276 0.084507509 0.81055496 1.3028473 370000 0.98626285 1.0389475 0.15747394 0.81689831 1.2919537 372000 1.0179928 0.95338149 -0.079240909 0.80533945 1.2877439 374000 1.0036723 0.91169472 0.038159086 0.80466471 1.2811106 376000 1.0059869 0.90711389 -0.093438168 0.80486392 1.27755 378000 1.0376167 0.96969013 -0.11849733 0.79690186 1.2849264 380000 0.98982394 1.1608252 -0.038393364 0.79074513 1.2787152 382000 0.97137184 0.96619112 -0.034678175 0.79040338 1.2750988 384000 0.99272978 1.0509393 0.032343038 0.78854414 1.2713176 386000 1.0100648 0.96303847 -0.0497874 0.78404981 1.2846324 388000 0.99635597 1.016829 -0.04531565 0.7787559 1.306903 390000 1.0128857 1.0168535 0.030123764 0.77822522 1.2950826 392000 1.0414799 0.91612676 0.052204166 0.80240996 1.2882927 394000 0.98112978 1.0438272 -0.068667673 0.79384032 1.2811558 396000 0.97787678 1.0131718 -0.033109536 0.79605418 1.2692971 398000 1.0292431 0.90622851 -0.082576483 0.79540751 1.2680355 400000 1.0026087 1.0275497 0.087158222 0.79029414 1.2644206 402000 1.0163706 0.96588365 -0.029125811 0.78663679 1.2595275 404000 1.0262493 0.79007094 0.0079598958 0.78812507 1.2575526 406000 0.99487107 0.83977277 0.066596384 0.78322554 1.2506377 408000 1.0108518 1.1412871 0.041085191 0.78509472 1.2623544 410000 1.0026966 1.1125145 0.021404009 0.78266826 1.2703102 412000 1.0027426 1.1445941 0.10077025 0.77085701 1.2849866 414000 1.0525169 0.6688189 -0.071885452 0.77565161 1.2911903 416000 0.95514842 1.2198976 -0.020098364 0.76998705 1.2873301 418000 0.99853286 1.040174 -0.043752958 0.78683106 1.2936501 420000 0.96432983 1.2000605 0.0284884 0.78718481 1.312678 422000 1.0110338 0.88925615 -0.0056255993 0.79178119 1.3132659 424000 1.0077925 1.0625448 0.078586775 0.77982291 1.3031021 426000 0.98743189 1.0888581 0.12563331 0.77548305 1.2938035 428000 1.0112301 0.91688673 -0.1605337 0.76902093 1.2909986 430000 1.0283254 0.83233694 0.047589962 0.76791923 1.2841707 432000 0.97982409 1.1875522 -0.060520907 0.7726128 1.2775717 434000 0.9830003 1.2882445 0.026552191 0.77474589 1.2727174 436000 0.98158695 1.2184202 0.10011832 0.76992849 1.2604393 438000 1.0174602 0.98983657 -0.26731543 0.77292394 1.2570614 440000 1.0147922 0.99723521 0.10312258 0.77211658 1.2600691 442000 1.0185438 0.95378608 0.032898335 0.79194152 1.2533085 444000 0.97737381 1.2100163 0.022311362 0.78333762 1.2556328 446000 0.99593648 1.0999746 -0.041825149 0.80441311 1.2459874 448000 1.0259234 0.90080955 -0.057452702 0.80038521 1.2398877 450000 0.98873973 1.0019177 -0.14057947 0.79374658 1.2334462 452000 1.0059102 1.0666545 0.014242262 0.78886902 1.2270249 454000 0.99943215 1.1353551 0.070613563 0.78877577 1.2211064 456000 0.99123683 1.1310395 -0.019958521 0.8212975 1.2153723 458000 0.98476743 1.0628314 -0.024302081 0.84754857 1.2111254 460000 1.0139076 1.0181222 0.089182002 0.8711683 1.2012356 462000 1.0113822 1.1739975 -0.10175863 0.87381822 1.2134671 464000 1.0228404 1.0517714 -0.031783966 0.87936192 1.2110218 466000 1.0126934 0.96656763 -0.015021156 0.87512117 1.205325 468000 1.0070377 1.0378727 -0.0077122994 0.87144073 1.210374 470000 0.99238797 1.0832266 -0.041876018 0.87158524 1.2128182 472000 1.0169724 0.90761167 -0.12563948 0.87563801 1.2031687 474000 1.0025279 1.0050948 0.043906331 0.88508792 1.2034718 476000 0.99536702 0.89444096 0.14592241 0.88559122 1.2006404 478000 0.98866565 1.1754384 0.048623957 0.88245402 1.2048067 480000 0.98572668 0.90601784 -0.26268845 0.8766798 1.1959848 482000 1.014423 0.98209159 0.069121411 0.87638162 1.1900047 484000 1.0090002 0.9957509 -0.09367221 0.91979312 1.2095237 486000 0.99962993 1.0977267 -0.15748171 0.91796166 1.1883856 488000 0.98394002 1.0400853 -0.054203925 0.90840814 1.2065249 490000 1.0216626 0.95663779 -0.076119485 0.89955072 1.213275 492000 0.98450357 1.2970783 -0.1684919 0.9028997 1.2128895 494000 1.022591 0.82845032 -0.10149084 0.90006981 1.2103346 496000 1.0317595 0.79413446 0.12970065 0.91240504 1.2079784 498000 1.0375923 1.0063299 0.0090318777 0.91283445 1.209838 500000 1.009533 0.92939388 0.051496977 0.92195746 1.2070306 Loop time of 70.8372 on 1 procs for 500000 steps with 800 atoms Performance: 3049246.649 tau/day, 7058.441 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 | 47.562 | 47.562 | 47.562 | 0.0 | 67.14 Neigh | 12.145 | 12.145 | 12.145 | 0.0 | 17.14 Comm | 1.5125 | 1.5125 | 1.5125 | 0.0 | 2.14 Output | 0.004076 | 0.004076 | 0.004076 | 0.0 | 0.01 Modify | 7.2584 | 7.2584 | 7.2584 | 0.0 | 10.25 Other | | 2.355 | | | 3.32 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5622 ave 5622 max 5622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5622 Ave neighs/atom = 7.0275 Neighbor list builds = 59121 Dangerous builds = 0 variable etaxy equal v_vxy variable etaxx equal v_vxx variable eta equal 0.5*(${etaxy}+${etaxx}) variable eta equal 0.5*(0.921957460954984+${etaxx}) variable eta equal 0.5*(0.921957460954984+1.20703060474415) print "running average viscosity: ${eta}" running average viscosity: 1.06449403284957 Total wall time: 0:01:12