LAMMPS (1 Feb 2014) # 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 Memory usage per processor = 2.06394 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 1.0384043 -1.6029205 0 -0.5658142 0.82862869 8000 1.0288194 -1.5760462 0 -0.54851284 1.1299693 10000 0.97521893 -1.5752855 0 -0.60128557 1.0982639 Loop time of 1.72441 on 1 procs for 10000 steps with 800 atoms Pair time (%) = 0.929897 (53.9255) Neigh time (%) = 0.203868 (11.8225) Comm time (%) = 0.0357857 (2.07524) Outpt time (%) = 5.60284e-05 (0.00324913) Other time (%) = 0.554805 (32.1736) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 261 ave 261 max 261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5617 ave 5617 max 5617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5617 Ave neighs/atom = 7.02125 Neighbor list builds = 1101 Dangerous builds = 0 velocity all scale $t velocity all scale 1 unfix 2 # Green-Kubo viscosity calculation reset_timestep 0 variable pxy equal pxy fix SS all ave/correlate $s $p $d v_pxy type auto file profile.gk.2d ave running fix SS all ave/correlate 5 $p $d v_pxy type auto file profile.gk.2d ave running fix SS all ave/correlate 5 400 $d v_pxy type auto file profile.gk.2d ave running fix SS all ave/correlate 5 400 2000 v_pxy type auto file profile.gk.2d ave running variable scale equal 1.0/$t*vol*$s*dt variable scale equal 1.0/1*vol*$s*dt variable scale equal 1.0/1*vol*5*dt variable v11 equal trap(f_SS[3])*${scale} variable v11 equal trap(f_SS[3])*33.3333333333333 thermo_style custom step temp press pxy v_v11 run 500000 Memory usage per processor = 2.06394 Mbytes Step Temp Press Pxy v11 0 1 1.1131139 -0.062970733 0.066088554 2000 1.0080895 1.0200888 -0.11243616 -1.2606591 4000 0.99653513 1.0745982 -0.0075361431 -1.2260153 6000 1.015614 1.0288859 -0.045052789 2.2423387 8000 1.0480587 1.0090528 -0.16941968 1.4483022 10000 1.0340413 0.8935734 -0.016265599 1.367264 12000 1.0208142 0.98827028 -0.098494798 0.96391762 14000 1.0063108 1.1900869 0.041555635 0.71920668 16000 1.0104133 1.0341648 -0.08539107 0.87216885 18000 1.0324239 0.78956816 -0.022393354 0.99812938 20000 0.98065939 1.1290253 0.088823616 0.86856675 22000 1.0456522 0.79585972 -0.10649734 1.3811196 24000 1.0120651 1.0552123 0.21725489 1.648588 26000 1.0441983 0.959829 0.0053239549 1.6192642 28000 0.9936521 1.1033308 -0.0013213764 1.4830182 30000 1.0106141 1.0845812 0.048019524 1.3015283 32000 1.0138237 0.96535384 -0.18328359 1.1659494 34000 0.99897229 1.2265577 -0.057168503 1.3064819 36000 0.98508691 1.1289173 -0.18839382 1.5336228 38000 1.0419001 0.79249301 -0.20846158 1.4200528 40000 1.0152017 0.98214979 -0.0067504119 1.3792256 42000 1.0113905 1.0421477 -0.047659129 1.3414456 44000 1.0201365 1.112008 0.01373301 1.3159903 46000 1.018482 0.93142144 -0.10476936 1.3358778 48000 1.0362661 0.77862744 -0.073200405 1.2925615 50000 1.0200063 0.96817572 -0.082635361 1.2477558 52000 1.018602 1.0281262 0.059387055 1.253828 54000 1.0465938 0.78372671 -0.04203004 1.2411918 56000 1.0376258 1.031501 -0.043675881 1.3662686 58000 0.97830162 1.239229 0.033252127 1.2677821 60000 0.99938589 1.2023844 0.05306354 1.191899 62000 1.010291 0.93962979 0.047429505 1.0726624 64000 1.0233048 0.93855809 0.17161686 1.0641676 66000 1.0124208 1.0309115 -0.0040419968 1.0550472 68000 0.98507874 1.0281731 -0.090367158 1.070317 70000 1.0012103 1.0065752 0.11646809 1.2306811 72000 1.0257593 0.94487824 0.047164906 1.2402116 74000 0.99773444 1.0006634 -0.16947105 1.3458531 76000 0.99053502 1.1802621 -0.011315672 1.4050256 78000 1.0266873 0.92896952 0.053862201 1.4183056 80000 1.0181396 1.0028774 -0.1669873 1.3918642 82000 1.0183891 1.0045513 0.12750581 1.3598925 84000 1.0054008 1.1361355 0.11127961 1.3235664 86000 1.0153982 1.0270658 0.032996007 1.244148 88000 1.0089441 0.94065248 -0.14958385 1.2504534 90000 1.0090826 0.96386446 0.04002849 1.19906 92000 0.98701529 1.0170739 0.048669738 1.230085 94000 1.0271895 0.90965645 0.16524668 1.2111807 96000 1.0588564 0.64666046 -0.012052311 1.1865422 98000 1.01362 1.02233 0.015426298 1.198456 100000 0.99253832 1.1498855 -0.11430916 1.1821222 102000 1.0260594 0.8604477 -0.038050842 1.1482599 104000 1.0248424 1.0639555 -0.08295859 1.1390154 106000 1.0069076 1.2491555 0.010334731 1.1352025 108000 1.0350323 0.9938777 0.028015622 1.1395354 110000 1.0090965 1.0811591 -0.069761835 1.1641264 112000 0.98126774 1.2677506 0.03105149 1.1417489 114000 1.0053548 1.05943 -0.053492802 1.1435347 116000 1.0116531 1.1377687 0.08984011 1.1290702 118000 1.0441155 0.94024004 0.069880409 1.1352496 120000 0.99682009 1.1603848 -0.09404725 1.2100588 122000 1.0155742 1.0078645 -0.027651839 1.173532 124000 0.99222072 1.1821546 -0.0308041 1.2037919 126000 1.0405098 1.155637 0.030664374 1.1715576 128000 1.0187941 0.98070733 0.0059064696 1.2064639 130000 1.0399447 0.99686501 0.14875158 1.26474 132000 1.0409005 1.0086593 0.021338889 1.2817848 134000 1.0476219 0.8026445 0.036028195 1.269031 136000 1.0361278 0.82017002 0.12410098 1.2516208 138000 1.0118377 1.017853 -0.051473869 1.2497683 140000 1.0150827 1.0187598 -0.021626098 1.2422255 142000 1.0299632 0.85581133 0.0020789713 1.3028929 144000 1.0299864 0.75409682 0.067708051 1.2807235 146000 1.0300343 0.95486967 -0.12805174 1.2639701 148000 0.99833371 1.0636801 -0.012957113 1.2450247 150000 1.0218031 1.0345594 -0.0076210772 1.238176 152000 1.0166582 1.000406 0.048913573 1.2350809 154000 1.0200436 0.9620376 0.016990704 1.2277908 156000 1.0174714 0.97523697 -0.089095058 1.2333756 158000 1.0057212 0.98373273 0.10571489 1.2207665 160000 1.0116139 1.0531268 0.040970831 1.1908489 162000 1.0141586 0.97503702 -0.12255418 1.1835675 164000 0.96779259 1.1194358 0.17756759 1.1540165 166000 1.0009628 1.1253418 0.050763812 1.141318 168000 0.99014049 1.1155831 -0.14569673 1.1317473 170000 1.0298577 0.98702864 -0.00084160851 1.1904372 172000 1.0202995 0.96163813 0.0045819305 1.1873872 174000 1.0359389 0.89018321 0.011677378 1.1807412 176000 1.0256185 1.0300041 0.02536302 1.1857003 178000 1.0271101 1.0152692 -0.13910986 1.2068771 180000 1.0194759 0.87873048 -0.12169124 1.1850476 182000 1.0319658 1.0033092 -0.095869229 1.1660609 184000 1.0078723 1.2412606 -0.049703306 1.1654829 186000 1.0442603 0.79824994 -0.093218879 1.1463494 188000 1.0004515 0.90810497 -0.048680818 1.1105332 190000 1.000942 0.94373473 0.10613178 1.1009497 192000 1.048449 0.97658358 -0.17712897 1.1263395 194000 1.0290391 0.98531851 -0.012106089 1.0921536 196000 1.0315571 1.1564407 0.057141413 1.0858253 198000 1.0142691 1.0606813 0.029671093 1.0716634 200000 1.0456713 0.84981128 0.11494717 1.0676611 202000 1.0260155 1.0217822 -0.040530429 1.0674862 204000 0.99472169 1.1602851 0.0051321303 1.0579412 206000 1.0014916 1.0461488 0.0060656173 1.0549157 208000 1.0022353 1.0846052 -0.11185825 1.0596996 210000 1.015275 1.0276323 -0.030737448 1.0550317 212000 1.0039546 1.1104646 0.10845813 1.0540841 214000 1.007432 1.024032 -0.11046904 1.0455342 216000 0.99740694 1.140278 -0.065900867 1.048484 218000 1.0237293 0.94527063 -0.20653618 1.0406664 220000 1.0069562 1.1273839 -0.0067054642 1.0387632 222000 1.0342064 1.0131146 0.035157231 1.0296557 224000 1.003096 1.0550729 0.03305911 1.0335 226000 1.0144191 1.0049718 0.042900611 1.0650019 228000 1.0268793 0.90872396 -0.17661877 1.0602896 230000 1.0237908 0.98063448 -0.029475684 1.0685714 232000 1.0069934 1.1044794 0.13426396 1.0662281 234000 0.98863378 0.95248555 -0.024211245 1.0765215 236000 1.0134171 1.0478432 -0.17292923 1.0525098 238000 1.0120921 0.99042234 0.025333354 1.0420108 240000 1.0042316 1.1071855 -0.02061948 1.0468243 242000 1.0086548 1.0773029 -0.10892118 1.0462304 244000 1.0016487 1.0120587 -0.11220572 1.0530018 246000 1.0206702 0.96270397 0.076386758 1.0399964 248000 1.0106322 0.97979007 -0.056885564 1.0285937 250000 1.0521704 0.90240063 -0.098004463 1.0680676 252000 1.0031792 1.1298376 -0.12700293 1.0572962 254000 1.0023361 1.0397687 -0.042138767 1.055246 256000 1.0207399 0.99843942 -0.067694614 1.0678481 258000 0.98874431 1.228494 0.040793426 1.0558317 260000 1.0183455 1.0188006 -0.17725132 1.0629806 262000 1.0018425 0.94317435 0.10076842 1.0548939 264000 1.0166318 0.8436724 -0.056681878 1.0488651 266000 1.0091103 1.0775158 0.028771667 1.0371622 268000 1.0013292 0.95251758 -0.050343862 1.0496861 270000 0.99674492 1.1472622 -0.11346408 1.1092918 272000 1.0049198 1.0673533 -0.064343803 1.0881727 274000 1.0303169 0.97093144 -0.010278759 1.0846913 276000 1.0273615 0.84473644 -0.017151036 1.0688783 278000 1.0127363 1.2089228 -0.039397817 1.0875618 280000 0.98505511 1.1212088 -0.04261016 1.0843387 282000 1.0210332 0.93982023 -0.11219324 1.0790461 284000 1.0157606 1.0203143 0.0002164565 1.0721431 286000 1.0062366 1.0025507 -0.16786234 1.0720064 288000 0.98467873 1.2326624 -0.081203997 1.0660396 290000 1.0099975 0.88882236 -0.031064103 1.0590327 292000 1.0122416 1.0611548 -0.022475529 1.0519549 294000 1.0104116 1.0266518 -0.10512697 1.0414083 296000 1.0034132 1.0427754 -0.014337433 1.0415291 298000 1.0171588 0.92899734 0.10623709 1.0432266 300000 1.0280222 1.0524269 0.079178549 1.0534846 302000 1.035771 0.87031074 0.029223556 1.0548035 304000 0.99817826 0.96586889 -0.092577945 1.051271 306000 0.99961879 1.1082249 -0.079054344 1.0495721 308000 1.0136108 1.0992365 -0.11696242 1.0384906 310000 0.99316114 1.0758087 0.067733542 1.0276102 312000 1.0106481 0.99751609 0.096323719 1.0260196 314000 1.0069421 1.0474061 -0.0071188531 1.0257001 316000 1.0401836 0.81939716 -0.088499972 1.0302389 318000 1.0095707 1.1018438 -0.0069997734 1.0318989 320000 1.0316135 1.003588 0.010687649 1.0262453 322000 1.009186 0.93116391 0.02270494 1.0207195 324000 1.0186856 1.0207355 -0.049273034 1.0315045 326000 1.0496148 0.9479271 -0.019377803 1.0186608 328000 1.0280164 0.83246382 -0.067199824 1.0121899 330000 1.0292958 0.96946051 -0.0067323294 1.0106087 332000 1.0118055 0.94580297 -0.1158678 0.99982007 334000 1.0090884 1.1414243 -0.082638749 0.98931612 336000 0.96668553 1.2041384 0.0042176058 0.98213644 338000 1.0292409 0.91712359 -0.10674714 1.0014886 340000 1.0056353 1.0054878 -0.067790602 0.97639404 342000 1.0105034 1.1000009 -0.065106486 0.98781851 344000 1.0296097 0.97446628 -0.11031518 0.98121512 346000 1.022878 1.0302285 -0.092796664 1.0040982 348000 1.0200294 0.84461432 0.001340607 1.0143357 350000 0.9942428 1.0974217 0.032976965 1.0066948 352000 1.0038173 1.1777572 -0.02105487 0.99841101 354000 1.0363725 1.0742789 -0.068095272 0.99311679 356000 1.0142211 0.93380261 0.011873553 0.98531527 358000 0.99346289 1.2559305 -0.1027067 0.98126142 360000 0.99957906 1.0307272 -0.052751638 1.0043971 362000 1.0196151 1.1349776 -0.09260849 1.0011441 364000 1.0371154 0.88342615 0.12450793 0.99706262 366000 1.014625 1.0304514 -0.027977229 0.9921965 368000 1.0584324 0.83998131 -0.07933342 0.99525213 370000 1.0480268 0.83980605 -0.089536871 0.99539504 372000 1.0124627 1.060244 0.14069432 0.99714731 374000 1.0319035 0.80898054 0.13773298 0.99196179 376000 1.0175987 0.86095756 -0.022196463 0.99034665 378000 1.024277 0.96855584 -0.082372168 0.98711506 380000 1.0309973 0.91266594 -0.0038718874 1.0004437 382000 1.0195474 0.84949163 -0.090011652 0.97877658 384000 1.0127199 0.92573997 -0.047436984 0.99568293 386000 1.0155482 1.0260345 0.058825776 1.0032397 388000 1.0341266 1.0684283 0.042324727 0.9962933 390000 1.015419 1.2043476 -0.065809399 0.98978792 392000 0.99510423 1.0679104 0.1194931 0.98198405 394000 0.99275686 1.1827413 0.064956819 1.0203304 396000 1.0004565 1.1524019 -0.12851079 1.0328568 398000 1.0230487 1.1653679 0.066552948 1.0356753 400000 1.0246668 1.0378562 -0.014987589 1.0388305 402000 0.99713302 0.98996019 -0.12440697 1.0369703 404000 1.0078626 1.0678616 -0.0361031 1.0292353 406000 1.0264278 0.91482461 0.1001659 1.0269674 408000 0.99866487 1.1801482 -0.062540579 1.021615 410000 0.97734309 1.1861242 0.05416943 1.014162 412000 1.0157071 0.9442541 0.22262556 1.0141824 414000 0.98254015 1.2581149 0.015246929 1.0085563 416000 1.0325598 0.90098178 0.041081387 1.0044668 418000 1.0285532 0.82679005 -0.10105529 1.0017654 420000 1.0324223 0.95868597 0.024808094 0.99789922 422000 1.0056928 1.0690554 -0.024850455 1.0197904 424000 0.99482351 1.1228662 0.049501791 1.0272213 426000 1.0222594 0.97941801 -0.11968536 1.0186344 428000 1.0111263 1.1141009 0.1437415 1.0130656 430000 0.98139004 1.0366378 0.067956814 1.0108714 432000 0.98613642 1.0119979 0.041509654 1.0033766 434000 1.0230324 0.86869314 0.055734923 1.0020727 436000 1.0212417 0.8436869 -0.022905431 0.9985587 438000 1.0093302 0.97821341 0.023100883 0.99687144 440000 1.0419272 0.87856473 -0.020071536 0.99762884 442000 1.0172555 0.90164932 0.19704935 0.99904268 444000 1.0399087 1.0051297 -0.022213498 0.99616218 446000 1.0281756 1.0867446 -0.048363674 0.99230925 448000 0.98980118 1.1266212 0.16193455 0.99381525 450000 1.0397066 1.0216642 -0.017946472 1.0119634 452000 1.0148816 1.0709423 -0.072255226 1.0011103 454000 0.97505657 1.1553955 -0.019747328 0.9952685 456000 1.0423127 0.93927199 0.1031593 1.0160711 458000 1.0185738 0.9317795 -0.14238875 1.0212947 460000 1.0254941 0.94237321 0.17279884 1.0176267 462000 1.0331624 0.90556647 -0.17064389 1.0197747 464000 1.0170281 0.98452898 -0.17212408 1.006159 466000 1.0201836 1.0477978 0.0063101913 0.99741201 468000 0.99055758 1.19768 -0.04304958 0.99395064 470000 1.0140337 1.1042576 0.06483947 1.0006513 472000 1.0369845 0.82562513 -0.06621037 1.0320218 474000 1.0149565 0.86550007 0.060011486 1.0723558 476000 1.0056806 0.99384495 -0.069441814 1.0623019 478000 1.0333144 0.91193908 0.0045431056 1.0625281 480000 1.0176402 0.90416174 -0.065787627 1.0534142 482000 0.99406615 1.1281258 0.15969853 1.0526461 484000 1.0119737 1.0284268 -0.020359549 1.0710582 486000 0.98481179 1.08347 0.049797547 1.0738962 488000 1.0444857 0.87660853 0.0011127729 1.0730464 490000 1.0253141 0.92405109 0.070770655 1.0712017 492000 1.0167975 0.88249423 0.12097353 1.0689941 494000 0.96051412 1.3166559 -0.034841104 1.0721439 496000 1.0284614 1.0149666 -0.0055275607 1.0641449 498000 1.0107367 1.0406533 -0.030980028 1.0623882 500000 0.9902026 1.2232023 -0.038731213 1.0606073 Loop time of 70.5579 on 1 procs for 500000 steps with 800 atoms Pair time (%) = 47.4863 (67.3012) Neigh time (%) = 11.1177 (15.7568) Comm time (%) = 1.90226 (2.69603) Outpt time (%) = 0.00377345 (0.00534802) Other time (%) = 10.0479 (14.2406) Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5611 ave 5611 max 5611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5611 Ave neighs/atom = 7.01375 Neighbor list builds = 59311 Dangerous builds = 0 variable eta equal v_v11 print "running average viscosity: ${eta}" running average viscosity: 1.06060731864499