diff --git a/examples/VISCOSITY/log.gk.2d.1Feb14 b/examples/VISCOSITY/log.gk.2d.1Feb14 new file mode 100644 index 0000000000..4940b2dfe1 --- /dev/null +++ b/examples/VISCOSITY/log.gk.2d.1Feb14 @@ -0,0 +1,386 @@ +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 diff --git a/examples/VISCOSITY/log.mp.2d.1Feb14 b/examples/VISCOSITY/log.mp.2d.1Feb14 new file mode 100644 index 0000000000..c8bf587604 --- /dev/null +++ b/examples/VISCOSITY/log.mp.2d.1Feb14 @@ -0,0 +1,230 @@ +LAMMPS (1 Feb 2014) +# sample LAMMPS input script for viscosity of 2d LJ liquid +# Muller-Plathe via fix viscosity + +# settings + +variable x equal 20 +variable y equal 20 + +variable rho equal 0.6 +variable t equal 1.0 +variable rc equal 2.5 + +# 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 + +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 + +# equilibration run + +thermo 1000 +run 5000 +Memory usage per processor = 2.06394 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -1.56492 0 -0.56617 -1.535262 + 1000 0.95906897 -1.571142 0 -0.61327189 0.82593948 + 2000 1.0164992 -1.6006146 0 -0.58538603 0.88642098 + 3000 1.0429232 -1.5801639 0 -0.53854441 1.157286 + 4000 1.0955206 -1.6156387 0 -0.52148756 0.94410568 + 5000 0.94117593 -1.6155055 0 -0.67550602 0.79354126 +Loop time of 0.858331 on 1 procs for 5000 steps with 800 atoms + +Pair time (%) = 0.46184 (53.8067) +Neigh time (%) = 0.102345 (11.9237) +Comm time (%) = 0.0174992 (2.03875) +Outpt time (%) = 5.10216e-05 (0.00594428) +Other time (%) = 0.276596 (32.2248) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5583 ave 5583 max 5583 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5583 +Ave neighs/atom = 6.97875 +Neighbor list builds = 551 +Dangerous builds = 0 + +unfix 2 + +# turn on Muller-Plathe driving force and equilibrate some more + +velocity all scale $t +velocity all scale 1 + +fix 4 all viscosity 100 x y 20 +fix 5 all ave/spatial 20 50 1000 y center 0.05 vx units reduced file profile.mp.2d + +# equilibration run + +variable dVx equal f_5[11][3]-f_5[1][3] + +thermo 1000 +thermo_style custom step temp epair etotal press f_4 v_dVx +run 20000 +WARNING: Fix viscosity comes before fix ave/spatial (../fix_viscosity.cpp:129) +Memory usage per processor = 2.06486 Mbytes +Step Temp E_pair TotEng Press 4 dVx + 5000 1 -1.6155055 -0.61675549 0.82879159 0 0 + 6000 0.98687509 -1.6019556 -0.6163141 0.81812957 -40.544054 0.48107738 + 7000 0.99812635 -1.61413 -0.6172513 0.88049928 -72.131982 0.83982485 + 8000 0.99508548 -1.6108778 -0.61703621 1.0010053 -105.28099 0.80829601 + 9000 0.94912106 -1.564488 -0.61655333 1.0184324 -141.59349 0.94800981 + 10000 0.99258056 -1.6078678 -0.61652794 0.94564321 -171.73806 1.1494339 + 11000 1.0159215 -1.6317434 -0.61709181 0.92235272 -199.00526 1.1830449 + 12000 1.0126611 -1.6277928 -0.61639754 0.7688915 -227.93583 1.2636885 + 13000 1.0122947 -1.6285623 -0.61753296 0.88334788 -258.44565 1.217365 + 14000 1.0175562 -1.6335087 -0.61722444 0.84125493 -282.91095 1.3683789 + 15000 0.97750561 -1.5930807 -0.61679697 1.1287326 -313.39632 1.2230677 + 16000 0.98242425 -1.5980008 -0.61680456 0.91325299 -339.83912 1.2882183 + 17000 1.008242 -1.6242405 -0.61725887 0.87284759 -365.79175 1.4803679 + 18000 0.99455824 -1.610205 -0.61688999 0.80190574 -391.57365 1.3145093 + 19000 1.0075504 -1.6245154 -0.61822443 1.1173911 -419.47456 1.2444018 + 20000 1.0169723 -1.6334224 -0.6177213 0.8584711 -448.67177 1.2101637 + 21000 0.98967224 -1.6055692 -0.61713404 0.80442505 -476.9284 1.4306147 + 22000 0.97813764 -1.5935756 -0.61666068 0.99668957 -501.83621 1.5824584 + 23000 0.98098823 -1.5963749 -0.61661287 1.1169304 -526.25935 1.4837827 + 24000 1.0002987 -1.6158635 -0.61681517 0.92338935 -554.31346 1.3408732 + 25000 0.99862734 -1.6139679 -0.61658884 0.87430158 -582.99367 1.2441321 +Loop time of 2.75452 on 1 procs for 20000 steps with 800 atoms + +Pair time (%) = 1.86056 (67.5458) +Neigh time (%) = 0.440814 (16.0033) +Comm time (%) = 0.0745592 (2.7068) +Outpt time (%) = 0.000242233 (0.00879403) +Other time (%) = 0.378341 (13.7353) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 253 ave 253 max 253 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5598 ave 5598 max 5598 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5598 +Ave neighs/atom = 6.9975 +Neighbor list builds = 2354 +Dangerous builds = 0 + +# data gathering run +# reset fix viscosity to zero flux accumulation + +unfix 4 +fix 4 all viscosity 100 x y 20 + +variable visc equal -(f_4/(2*(step*0.005-125)*lx+1.0e-10))/(v_dVx/(ly/2)) +fix vave all ave/time 1000 1 1000 v_visc ave running start 26000 + +thermo_style custom step temp f_4 v_dVx v_visc f_vave + +# only need to run for 10000 steps to make a good 100-frame movie + +#dump 1 all custom 100 dump.mp.2d id type x y z vx + +#dump 1 all image 100 image.*.jpg vx type zoom 1.6 adiam 1.2 +#dump_modify 1 pad 5 amap -0.7 0.7 ca 0.0 2 min blue max red + +run 50000 +Memory usage per processor = 2.103 Mbytes +Step Temp 4 dVx visc vave + 25000 0.99862734 0 1.2441321 0 0 + 26000 1.006121 -29.834985 1.0067717 1.4817155 0.74085773 + 27000 1.000685 -57.28656 1.3703643 1.0450973 0.84227093 + 28000 1.0119383 -82.689969 1.5329066 0.8990542 0.85646674 + 29000 1.005591 -111.52398 1.3679394 1.0190874 0.88899088 + 30000 0.9780793 -132.09122 1.4693711 0.89896428 0.89065311 + 31000 0.98954223 -160.54318 1.4144949 0.94582162 0.89853433 + 32000 0.98452695 -186.95511 1.3592447 0.9824527 0.90902412 + 33000 1.0137305 -216.75823 1.1667402 1.1611316 0.93703607 + 34000 1.004699 -243.79453 1.3554751 0.99921723 0.94325418 + 35000 0.99279233 -272.99034 1.4414031 0.94696042 0.94359111 + 36000 0.98601686 -296.44885 1.2290954 1.0963305 0.9563194 + 37000 0.99960393 -327.77258 1.2754827 1.0707469 0.96512151 + 38000 1.0232092 -354.20371 1.471032 0.92609943 0.96233422 + 39000 1.0220897 -380.33308 1.4729611 0.92217809 0.95965714 + 40000 1.003192 -409.96551 1.1486002 1.189754 0.9740382 + 41000 1.0339239 -441.2471 1.2766924 1.0800543 0.98027444 + 42000 0.9707256 -469.29726 1.298219 1.0632151 0.98488226 + 43000 1.012508 -498.86351 1.3419554 1.0326215 0.98739485 + 44000 1.0104362 -528.29202 1.2868256 1.0803656 0.99204339 + 45000 1.0031694 -554.14027 1.3431643 1.0314082 0.9939179 + 46000 0.98757964 -582.17026 1.3410473 1.0336098 0.99572208 + 47000 1.0329913 -612.8052 1.0693478 1.3024192 1.0090567 + 48000 1.0040957 -640.38 1.3648753 1.0199689 1.0095114 + 49000 1.0213711 -667.39045 1.3779353 1.0090436 1.0094927 + 50000 1.0028765 -693.00523 1.353182 1.0242602 1.0100607 + 51000 1.0456929 -723.75516 1.3013825 1.0695063 1.0122624 + 52000 0.98661701 -753.9132 1.1752559 1.1879417 1.0185366 + 53000 1.0067127 -785.13019 1.0304513 1.3605866 1.0303315 + 54000 1.0049746 -814.24066 1.3688029 1.0256138 1.0301742 + 55000 0.99145341 -839.02294 1.5370182 0.90979505 1.026291 + 56000 0.99330997 -866.91329 1.4290157 0.9784688 1.0247966 + 57000 0.97297071 -891.05513 1.3697724 1.016427 1.0245429 + 58000 1.0055628 -915.32616 1.7035058 0.81411979 1.018354 + 59000 0.97447836 -940.88078 1.4544592 0.95131452 1.0164386 + 60000 0.97786144 -970.22273 1.3938314 0.99440472 1.0158266 + 61000 1.0069781 -996.52024 1.2925348 1.0708074 1.0173125 + 62000 0.99860063 -1024.4668 1.3677043 1.0122178 1.0171785 + 63000 1.0160002 -1052.8951 1.2909807 1.0731286 1.0186131 + 64000 1.0075017 -1081.0833 1.4389443 0.96320906 1.017228 + 65000 1.0128103 -1110.5507 1.3712762 1.0123332 1.0171086 + 66000 0.99788687 -1138.143 1.1744686 1.1817934 1.0210297 + 67000 0.99340723 -1165.3818 1.2141024 1.1427037 1.0238593 + 68000 0.99891442 -1194.3011 1.1838074 1.1730981 1.0272511 + 69000 1.010782 -1222.8307 1.2890796 1.0779631 1.028378 + 70000 1.0084059 -1254.3924 1.3961366 0.99830441 1.0277242 + 71000 0.98457274 -1285.1565 1.3228471 1.055987 1.0283256 + 72000 0.98997963 -1309.8959 1.3420552 1.0383376 1.0285342 + 73000 0.99661456 -1338.2166 1.114478 1.2507878 1.0330699 + 74000 0.98823959 -1367.5535 1.1382114 1.2260136 1.0369288 + 75000 0.99114295 -1396.3043 1.181084 1.1822226 1.0397777 +Loop time of 6.87975 on 1 procs for 50000 steps with 800 atoms + +Pair time (%) = 4.64786 (67.5585) +Neigh time (%) = 1.09953 (15.9821) +Comm time (%) = 0.184543 (2.68241) +Outpt time (%) = 0.000693083 (0.0100742) +Other time (%) = 0.947126 (13.7669) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 257 ave 257 max 257 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5559 ave 5559 max 5559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5559 +Ave neighs/atom = 6.94875 +Neighbor list builds = 5873 +Dangerous builds = 0 diff --git a/examples/VISCOSITY/log.nemd.2d.1Feb14 b/examples/VISCOSITY/log.nemd.2d.1Feb14 new file mode 100644 index 0000000000..e29bf1c489 --- /dev/null +++ b/examples/VISCOSITY/log.nemd.2d.1Feb14 @@ -0,0 +1,271 @@ +LAMMPS (1 Feb 2014) +# sample LAMMPS input script for viscosity of 2d LJ liquid +# NEMD via fix deform and fix nvt/sllod + +# 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 srate equal 2.7 + +# problem setup + +units lj +dimension 2 +atom_style atomic +neigh_modify delay 0 every 1 + +# problem setup + +lattice sq2 ${rho} +lattice sq2 0.6 +Lattice spacing in x,y,z = 1.82574 1.82574 1.82574 +region simbox prism 0 $y 0 $y -0.1 0.1 0.0 0.0 0.0 +region simbox prism 0 20 0 $y -0.1 0.1 0.0 0.0 0.0 +region simbox prism 0 20 0 20 -0.1 0.1 0.0 0.0 0.0 +create_box 1 simbox +Created triclinic box = (0 0 -0.182574) to (36.5148 36.5148 0.182574) with tilt (0 0 0) + 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 + +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 + +# equilibration run + +thermo 1000 +run 5000 +Memory usage per processor = 2.06394 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -1.56492 0 -0.56617 -1.535262 + 1000 0.9455393 -1.573329 0 -0.62897162 0.91884199 + 2000 1.0359047 -1.6229551 0 -0.58834528 0.96136682 + 3000 1.0171488 -1.5468681 0 -0.53099077 1.1078235 + 4000 1.0040221 -1.5977142 0 -0.59494717 0.92428924 + 5000 0.95883045 -1.6087309 0 -0.65109902 0.92015627 +Loop time of 0.897984 on 1 procs for 5000 steps with 800 atoms + +Pair time (%) = 0.464335 (51.7087) +Neigh time (%) = 0.13359 (14.8767) +Comm time (%) = 0.0208902 (2.32635) +Outpt time (%) = 5.31673e-05 (0.00592074) +Other time (%) = 0.279115 (31.0824) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 266 ave 266 max 266 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5604 ave 5604 max 5604 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5604 +Ave neighs/atom = 7.005 +Neighbor list builds = 548 +Dangerous builds = 0 + +unfix 1 +unfix 2 + +# turn on NEMD shear and equilibrate some more + +velocity all scale $t +velocity all scale 1 + +variable xyrate equal ${srate}/lx +variable xyrate equal 2.7/lx + +fix 1 all nvt/sllod temp $t $t 0.1 +fix 1 all nvt/sllod temp 1 $t 0.1 +fix 1 all nvt/sllod temp 1 1 0.1 +fix 2 all deform 1 xy erate ${xyrate} remap v +fix 2 all deform 1 xy erate 0.0739425452631974 remap v +fix 4 all ave/spatial 20 250 5000 y center 0.05 vx units reduced file profile.nemd.2d + +compute usual all temp +compute tilt all temp/deform + +thermo 1000 +thermo_style custom step temp c_usual epair etotal press pxy +thermo_modify temp tilt +run 50000 +Memory usage per processor = 2.06486 Mbytes +Step Temp usual E_pair TotEng Press Pxy + 5000 2.2074694 1 -1.6087309 0.59597912 1.6684032 -0.13173614 + 6000 0.92758142 1.0829648 -1.6587109 -0.732289 0.69434408 -0.040395721 + 7000 0.95692582 1.2000988 -1.7242343 -0.76850461 0.58119159 -0.078038652 + 8000 1.0214774 1.223802 -1.6519928 -0.63179227 0.74285068 -0.10278761 + 9000 1.0293091 1.3122841 -1.6684363 -0.64041383 0.90722071 -0.19178365 + 10000 1.0445241 1.3788798 -1.6688897 -0.62567124 0.71535783 -0.086951926 + 11000 1.0023372 1.362187 -1.6622117 -0.66112741 0.71746537 -0.18121663 + 12000 0.95256804 1.379025 -1.6574208 -0.70604349 0.57745775 -0.040719788 + 13000 1.0318148 1.4597155 -1.6433202 -0.61279515 0.65027764 -0.093427737 + 14000 1.0332344 1.4031097 -1.6290961 -0.59715319 0.90536763 0.0020682054 + 15000 1.0277172 1.5207267 -1.6221988 -0.59576627 0.84609392 -0.0074794989 + 16000 0.99207101 1.5017016 -1.6247974 -0.63396649 0.92606954 -0.10188984 + 17000 0.96488503 1.4793873 -1.600228 -0.63654911 0.89923523 -0.14261301 + 18000 0.99547475 1.5236224 -1.635473 -0.64124255 0.68307708 -0.25098795 + 19000 1.0323664 1.5855445 -1.6227003 -0.59162439 0.94072356 -0.09360683 + 20000 1.0180092 1.5842966 -1.6143642 -0.59762743 0.93103828 0.040342848 + 21000 1.0254077 1.6283785 -1.6301278 -0.60600186 0.87479869 0.044804621 + 22000 0.97172908 1.5990643 -1.6486056 -0.67809118 0.76887644 0.037405021 + 23000 0.97049676 1.6076804 -1.6058839 -0.63660024 0.93367017 -0.024871417 + 24000 1.0026729 1.6776495 -1.622805 -0.62138548 0.8635542 -0.038997148 + 25000 0.9633361 1.6349825 -1.6404336 -0.67830169 0.76001017 -0.1311218 + 26000 1.0001388 1.6907443 -1.6004823 -0.60159366 0.81806855 -0.18349721 + 27000 0.94191819 1.6384271 -1.5965443 -0.65580352 0.95785507 -0.086102432 + 28000 1.0108584 1.731468 -1.6463325 -0.63673767 0.74516073 -0.19911341 + 29000 1.0138048 1.7289581 -1.6000006 -0.58746311 0.94740326 0.016609077 + 30000 1.0050557 1.7572204 -1.599182 -0.59538264 0.8223186 -0.24136602 + 31000 1.0344558 1.7783254 -1.6122236 -0.57906086 1.1734714 -0.23484979 + 32000 1.0174318 1.8509241 -1.5854329 -0.56927295 0.81903748 -0.096360108 + 33000 1.0052704 1.7954794 -1.6076165 -0.60360266 0.98062712 -0.23179974 + 34000 1.0138726 1.7784382 -1.6535717 -0.64096651 0.79928063 -0.184148 + 35000 1.0108265 1.7715149 -1.5944308 -0.58486783 0.999611 -0.11864672 + 36000 0.98516241 1.7509661 -1.6285996 -0.64466861 0.94523235 -0.13010197 + 37000 0.971965 1.7638125 -1.5746851 -0.60393507 1.2265617 -0.077584507 + 38000 0.93549343 1.8078749 -1.5840479 -0.64972382 1.0484769 0.031083799 + 39000 1.0416402 1.8705987 -1.5799828 -0.53964462 0.94816785 -0.0034475262 + 40000 0.96016973 1.856959 -1.5958952 -0.63692565 0.94610429 -0.18285492 + 41000 1.0051478 1.8962677 -1.5860155 -0.58212412 1.0946382 -0.068521999 + 42000 1.0081883 1.8593802 -1.6072469 -0.6003189 0.94320687 -0.041090231 + 43000 0.98432329 1.8786095 -1.5924866 -0.60939372 1.0486461 -0.12281617 + 44000 1.0262999 1.9116758 -1.5900042 -0.56498711 1.1223199 0.018952448 + 45000 0.96577584 1.8870562 -1.6252423 -0.66067367 0.96036779 0.0028994584 + 46000 1.0245911 1.9444906 -1.613004 -0.58969369 0.99363465 -0.021819492 + 47000 0.93381748 1.8446233 -1.5772527 -0.64460252 1.0674773 -0.11978723 + 48000 0.97729437 1.8717878 -1.5711485 -0.59507573 1.1563358 -0.25770589 + 49000 1.0354354 1.987001 -1.6136701 -0.57952894 0.88244264 0.096378234 + 50000 1.0094924 1.9808787 -1.612573 -0.60434244 0.94984417 -0.11436064 + 51000 1.027174 1.9461247 -1.5899623 -0.5640723 1.0198367 0.065037899 + 52000 1.0281396 2.019881 -1.6005519 -0.57369755 1.0350175 -0.057470252 + 53000 1.018099 2.0455373 -1.6308565 -0.6140301 0.98344621 -0.095749654 + 54000 1.0378532 2.0621046 -1.6137201 -0.5771642 0.92484803 -0.20897708 + 55000 0.94998276 1.9258606 -1.5946282 -0.6458329 1.0304527 -0.061356231 +Loop time of 11.8921 on 1 procs for 50000 steps with 800 atoms + +Pair time (%) = 4.938 (41.5235) +Neigh time (%) = 2.88697 (24.2764) +Comm time (%) = 0.342039 (2.87619) +Outpt time (%) = 0.00175095 (0.0147236) +Other time (%) = 3.72331 (31.3092) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 286 ave 286 max 286 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5610 ave 5610 max 5610 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5610 +Ave neighs/atom = 7.0125 +Neighbor list builds = 11310 +Dangerous builds = 0 + +# data gathering run + +variable visc equal -pxy/(v_srate/ly) +fix vave all ave/time 10 100 1000 v_visc ave running start 56000 + +thermo_style custom step temp press pxy v_visc f_vave +WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:665) +thermo_modify temp tilt + +# only need to run for 5400 steps to make a good 100-frame movie +# set 54K steps above in equil and 5400 here simply to make good movie +# 54K and 5400 are multiples of box-swap periodicity = 2700 steps + +#dump 1 all custom 50 dump.nemd.2d id type x y z vx + +#dump 1 all image 50 image.*.jpg vx type zoom 1.2 adiam 1.2 +#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red + +run 50000 +Memory usage per processor = 2.10508 Mbytes +Step Temp Press Pxy visc vave + 55000 0.94998276 1.0303592 -0.063500962 0.85878789 0 + 56000 1.0301515 1.0617767 -0.10024411 1.3557027 1.2310718 + 57000 1.0250473 1.0794382 -0.32669382 4.4182117 1.2359148 + 58000 0.98594086 1.1283437 0.0380247 -0.51424657 1.30918 + 59000 1.0164723 1.0980255 -0.069171978 0.93548279 1.3260744 + 60000 1.0711985 1.1230358 -0.125773 1.7009558 1.3414067 + 61000 0.98932053 0.9807511 -0.15097335 2.0417657 1.3671221 + 62000 0.998341 0.81153573 -0.020326294 0.27489307 1.3670784 + 63000 1.0718254 1.1974744 -0.1580162 2.1370132 1.3213502 + 64000 1.0057042 1.0230065 0.034014907 -0.46001807 1.3316618 + 65000 1.0040774 1.0303633 -0.078600273 1.0629912 1.3072524 + 66000 1.0382782 0.93946231 -0.043423028 0.58725363 1.2837103 + 67000 1.0226248 0.98900989 -0.054099059 0.73163642 1.253851 + 68000 0.96605035 1.2060528 0.011937095 -0.16143744 1.2420174 + 69000 1.0326968 1.0489439 -0.055891469 0.75587699 1.2551535 + 70000 0.98367121 0.87910603 -0.16249968 2.1976479 1.2607276 + 71000 1.02139 1.0729641 0.014510511 -0.19624035 1.2555329 + 72000 0.95586405 0.82121701 0.016186091 -0.21890092 1.2511372 + 73000 1.0422537 0.8674772 0.029604958 -0.40037786 1.2700259 + 74000 1.0249336 1.0985439 -0.13831417 1.8705627 1.2656874 + 75000 0.98213321 0.88865968 0.045972743 -0.62173601 1.2577007 + 76000 0.9397546 0.71322157 -0.060283057 0.81526889 1.2699146 + 77000 1.0063205 1.0310471 -0.065558372 0.88661232 1.2675723 + 78000 0.96815308 1.1257553 0.025044943 -0.33870816 1.258244 + 79000 1.039923 1.1557001 -0.16485925 2.2295587 1.2397555 + 80000 1.0203604 0.88432557 -0.096887682 1.3103103 1.2385055 + 81000 0.9504362 0.98117588 -0.078463955 1.0611476 1.2476425 + 82000 0.9959177 1.1195113 -0.013058798 0.17660736 1.2360316 + 83000 1.0001019 0.90295804 -0.26432373 3.5747177 1.2339827 + 84000 1.0173461 0.84946561 0.12193823 -1.6490943 1.2473019 + 85000 1.0325527 1.0523874 0.030626506 -0.41419329 1.2440578 + 86000 0.94990925 1.0851851 -0.28324305 3.8305829 1.2410903 + 87000 1.0408269 1.2359016 -0.07443383 1.0066441 1.2404526 + 88000 1.0006532 0.92603737 -0.20524087 2.7756803 1.2439314 + 89000 0.99846847 0.94779421 -0.047328236 0.64006771 1.2443818 + 90000 0.98628639 1.0536216 -0.15876739 2.1471724 1.2354671 + 91000 0.99478876 1.0885053 -0.17485734 2.3647731 1.2249337 + 92000 1.0423662 0.95712108 -0.13839217 1.8716176 1.2276722 + 93000 0.99308815 1.1868657 -0.13322814 1.8017792 1.2254173 + 94000 0.9835718 0.98339544 -0.10768988 1.4563994 1.224888 + 95000 0.94438219 0.97622034 -0.068799681 0.93044784 1.2204198 + 96000 1.0142012 0.9210571 -0.14001612 1.8935799 1.217945 + 97000 0.99678643 1.2773861 -0.091691808 1.2400413 1.2063637 + 98000 0.96852646 0.89124039 -0.28173744 3.810221 1.203252 + 99000 0.97030968 1.0148935 -0.11717859 1.5847249 1.2020913 + 100000 0.97709835 1.0314408 -0.16108012 2.1784497 1.2019234 + 101000 0.97653875 1.1948328 -0.085456884 1.1557201 1.2026873 + 102000 0.97469158 1.0508677 -0.062662919 0.84745418 1.2062227 + 103000 0.99620509 0.96826158 -0.10181244 1.3769128 1.20325 + 104000 0.98933536 1.0077017 -0.18015152 2.4363717 1.1999909 + 105000 0.99627299 0.93278548 -0.099781319 1.3494439 1.2018992 +Loop time of 12.3598 on 1 procs for 50000 steps with 800 atoms + +Pair time (%) = 5.02156 (40.6281) +Neigh time (%) = 3.14134 (25.4158) +Comm time (%) = 0.36303 (2.93718) +Outpt time (%) = 0.00100946 (0.00816731) +Other time (%) = 3.83288 (31.0108) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5616 ave 5616 max 5616 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5616 +Ave neighs/atom = 7.02 +Neighbor list builds = 12247 +Dangerous builds = 0 diff --git a/examples/VISCOSITY/log.wall.2d.1Feb14 b/examples/VISCOSITY/log.wall.2d.1Feb14 new file mode 100644 index 0000000000..ce7815eba4 --- /dev/null +++ b/examples/VISCOSITY/log.wall.2d.1Feb14 @@ -0,0 +1,221 @@ +LAMMPS (1 Feb 2014) +# 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 +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 2.7 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 +Memory usage per processor = 2.06571 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 1.4039346 1.7347137 -1.5342289 -0.13167071 1.008354 0.018819298 + 3000 1.4366164 1.6062771 -1.5387082 -0.10350032 1.0397303 -0.1707825 + 4000 1.4109705 1.529146 -1.5813814 -0.1717942 0.8261407 -0.083290587 + 5000 1.5048218 1.4638099 -1.4771896 0.026156803 1.2811761 0.10617426 + 6000 1.4732731 1.3291657 -1.5848926 -0.11306394 0.87088047 -0.078205262 + 7000 1.5878351 1.3674924 -1.5563906 0.029887788 1.0613527 -0.12731515 + 8000 1.6514036 1.3361332 -1.5283327 0.1214519 1.2440283 -0.22095466 + 9000 1.6293224 1.1961769 -1.5963023 0.031422811 0.78644571 -0.05204626 + 10000 1.6942081 1.2257803 -1.4599247 0.23262242 1.4657509 0.1035164 + 11000 1.7138453 1.1753464 -1.5590901 0.15307494 0.95417101 -0.025106722 + 12000 1.7266196 1.2007806 -1.5893891 0.13553773 1.0787435 0.098092592 + 13000 1.7207128 1.1144055 -1.5482322 0.17079356 1.1747293 -0.14991275 + 14000 1.7945777 1.1420807 -1.5829923 0.20982594 1.0237707 0.022798338 + 15000 1.8020798 1.0923181 -1.4742089 0.32610413 1.5137094 0.15142119 + 16000 1.8094386 1.1147657 -1.5756134 0.23205124 1.0384998 0.039411258 + 17000 1.8504661 1.1454342 -1.6013307 0.24732123 0.99885985 0.064524284 + 18000 1.8120967 1.0611987 -1.5274247 0.28289545 1.2153993 -0.26659063 + 19000 1.9125001 1.1489776 -1.5897343 0.32089077 0.92800706 -0.13377604 + 20000 1.8159111 1.0646767 -1.5138561 0.30027466 1.344041 0.13332455 +Loop time of 4.58235 on 1 procs for 20000 steps with 1020 atoms + +Pair time (%) = 2.26221 (49.3678) +Neigh time (%) = 0.727145 (15.8684) +Comm time (%) = 0.100413 (2.1913) +Outpt time (%) = 0.000513554 (0.0112072) +Other time (%) = 1.49207 (32.5613) + +Nlocal: 1020 ave 1020 max 1020 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 327 ave 327 max 327 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6986 ave 6986 max 6986 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6986 +Ave neighs/atom = 6.84902 +Neighbor list builds = 3127 +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:439) + +# 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 1 all image 50 image.*.jpg vx type zoom 1.6 adiam 1.2 +#dump_modify 1 pad 5 amap 0.0 ${srate} ca 0.0 2 min blue max red + +run 50000 +Memory usage per processor = 2.10386 Mbytes +Step Temp Pxy visc vave + 20000 1.0646767 0.15189449 -2.6191346 -2.6191346 + 21000 1.0786918 -0.10890107 1.877794 -0.3706703 + 22000 1.0900211 0.13731881 -2.3678043 -1.0363816 + 23000 1.0651319 -0.28509211 4.9158768 0.45168298 + 24000 1.0175701 -0.040455765 0.69758351 0.50086309 + 25000 1.0125344 0.043662601 -0.75287937 0.29190601 + 26000 1.0857086 -0.19503005 3.3629261 0.73062318 + 27000 0.99062507 -0.053424367 0.92120263 0.75444561 + 28000 0.99171297 -0.058537212 1.009364 0.78276988 + 29000 1.0149672 -0.031160198 0.53729895 0.75822278 + 30000 1.0485095 0.19756111 -3.4065694 0.37960531 + 31000 1.0677328 -0.0041714932 0.071929547 0.35396567 + 32000 1.1082895 -0.056056758 0.96659327 0.40109087 + 33000 1.0048242 -0.1384997 2.3881667 0.54302485 + 34000 1.047045 -0.016373106 0.28232339 0.52564476 + 35000 1.0196427 0.16916051 -2.9168546 0.31048854 + 36000 1.0362892 -0.20425258 3.5219512 0.49939811 + 37000 1.0633356 0.10439152 -1.8000353 0.37165181 + 38000 1.015715 0.058051671 -1.0009918 0.29940741 + 39000 1.0385941 -0.16716069 2.8823715 0.42855562 + 40000 1.011397 -0.052797719 0.91039728 0.45150046 + 41000 0.98609436 -0.1553228 2.6782492 0.55271631 + 42000 0.96711394 -0.046794703 0.80688657 0.56376719 + 43000 0.99413772 0.035847044 -0.61811479 0.51452211 + 44000 1.0240733 0.02187727 -0.37723234 0.47885193 + 45000 0.97952963 0.097145869 -1.6750976 0.39600772 + 46000 1.0025347 -0.18830187 3.2469113 0.50159674 + 47000 1.0256026 -0.018237157 0.31446543 0.49491348 + 48000 0.98291299 0.179511 -3.0953293 0.371112 + 49000 1.0402649 -0.11378523 1.9620121 0.424142 + 50000 1.0049318 0.034725323 -0.59877283 0.39114475 + 51000 1.0732488 -0.209848 3.6184337 0.49199753 + 52000 0.97684232 0.00028492106 -0.0049129273 0.47693964 + 53000 0.92940891 0.11857333 -2.0445739 0.40277747 + 54000 1.0251118 -0.095039337 1.6387745 0.43809167 + 55000 0.99517914 0.063163955 -1.0891435 0.39566847 + 56000 0.99165209 -0.35577322 6.1346395 0.5507758 + 57000 1.0225405 -0.077905942 1.3433413 0.57163279 + 58000 1.0021926 0.20894163 -3.602805 0.46459592 + 59000 0.97414863 -0.21189296 3.6536952 0.5443234 + 60000 0.99605625 -0.029227184 0.50396777 0.54333912 + 61000 0.95282293 -0.26403219 4.5527381 0.638801 + 62000 0.94153456 0.0040018 -0.069003507 0.62234043 + 63000 1.0511126 -0.012076417 0.20823508 0.61292894 + 64000 1.0383869 -0.21624175 3.728682 0.6821679 + 65000 1.0060049 -0.10456568 1.8030384 0.70653465 + 66000 1.0325485 -0.068797861 1.1862896 0.7167422 + 67000 1.0362817 -0.13561168 2.3383682 0.75052608 + 68000 1.0058202 -0.039842193 0.68700361 0.7492297 + 69000 1.0175259 -0.18169494 3.1329872 0.79690485 + 70000 1.0369101 -0.16530295 2.8503381 0.83716825 +Loop time of 11.5341 on 1 procs for 50000 steps with 1020 atoms + +Pair time (%) = 5.65688 (49.0449) +Neigh time (%) = 1.88743 (16.3639) +Comm time (%) = 0.253797 (2.20041) +Outpt time (%) = 0.00080061 (0.00694124) +Other time (%) = 3.73519 (32.3839) + +Nlocal: 1020 ave 1020 max 1020 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 318 ave 318 max 318 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6936 ave 6936 max 6936 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6936 +Ave neighs/atom = 6.8 +Neighbor list builds = 8105 +Dangerous builds = 0 diff --git a/examples/VISCOSITY/profile.gk.2d.1Feb14 b/examples/VISCOSITY/profile.gk.2d.1Feb14 new file mode 100644 index 0000000000..f7379fe103 --- /dev/null +++ b/examples/VISCOSITY/profile.gk.2d.1Feb14 @@ -0,0 +1,100654 @@ +# Time-correlated data for fix SS +# Timestep Number-of-time-windows +# Index TimeDelta Ncount v_pxy*v_pxy +0 400 +1 0 1 0.00396531 +2 5 0 0.0 +3 10 0 0.0 +4 15 0 0.0 +5 20 0 0.0 +6 25 0 0.0 +7 30 0 0.0 +8 35 0 0.0 +9 40 0 0.0 +10 45 0 0.0 +11 50 0 0.0 +12 55 0 0.0 +13 60 0 0.0 +14 65 0 0.0 +15 70 0 0.0 +16 75 0 0.0 +17 80 0 0.0 +18 85 0 0.0 +19 90 0 0.0 +20 95 0 0.0 +21 100 0 0.0 +22 105 0 0.0 +23 110 0 0.0 +24 115 0 0.0 +25 120 0 0.0 +26 125 0 0.0 +27 130 0 0.0 +28 135 0 0.0 +29 140 0 0.0 +30 145 0 0.0 +31 150 0 0.0 +32 155 0 0.0 +33 160 0 0.0 +34 165 0 0.0 +35 170 0 0.0 +36 175 0 0.0 +37 180 0 0.0 +38 185 0 0.0 +39 190 0 0.0 +40 195 0 0.0 +41 200 0 0.0 +42 205 0 0.0 +43 210 0 0.0 +44 215 0 0.0 +45 220 0 0.0 +46 225 0 0.0 +47 230 0 0.0 +48 235 0 0.0 +49 240 0 0.0 +50 245 0 0.0 +51 250 0 0.0 +52 255 0 0.0 +53 260 0 0.0 +54 265 0 0.0 +55 270 0 0.0 +56 275 0 0.0 +57 280 0 0.0 +58 285 0 0.0 +59 290 0 0.0 +60 295 0 0.0 +61 300 0 0.0 +62 305 0 0.0 +63 310 0 0.0 +64 315 0 0.0 +65 320 0 0.0 +66 325 0 0.0 +67 330 0 0.0 +68 335 0 0.0 +69 340 0 0.0 +70 345 0 0.0 +71 350 0 0.0 +72 355 0 0.0 +73 360 0 0.0 +74 365 0 0.0 +75 370 0 0.0 +76 375 0 0.0 +77 380 0 0.0 +78 385 0 0.0 +79 390 0 0.0 +80 395 0 0.0 +81 400 0 0.0 +82 405 0 0.0 +83 410 0 0.0 +84 415 0 0.0 +85 420 0 0.0 +86 425 0 0.0 +87 430 0 0.0 +88 435 0 0.0 +89 440 0 0.0 +90 445 0 0.0 +91 450 0 0.0 +92 455 0 0.0 +93 460 0 0.0 +94 465 0 0.0 +95 470 0 0.0 +96 475 0 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0000000000..70edad597c --- /dev/null +++ b/examples/VISCOSITY/profile.nemd.2d.1Feb14 @@ -0,0 +1,423 @@ +# Spatial-averaged data for fix 4 and group all +# Timestep Number-of-bins +# Bin Coord Ncount vx +10000 20 + 1 0.025 35.928 -0.465303 + 2 0.075 36.856 -0.188969 + 3 0.125 38.684 -0.0498744 + 4 0.175 39.568 0.1012 + 5 0.225 40.596 0.190157 + 6 0.275 39.924 0.326334 + 7 0.325 41.024 0.444171 + 8 0.375 41.32 0.560688 + 9 0.425 40.784 0.65736 + 10 0.475 41 0.731622 + 11 0.525 41.964 0.791196 + 12 0.575 38.808 0.836052 + 13 0.625 41.972 0.879215 + 14 0.675 42.196 0.883648 + 15 0.725 41.216 0.983798 + 16 0.775 41.168 1.18281 + 17 0.825 40.268 1.35084 + 18 0.875 41.156 1.47257 + 19 0.925 39.776 1.6245 + 20 0.975 35.792 1.86027 +15000 20 + 1 0.025 37.372 -0.404754 + 2 0.075 38.476 -0.280658 + 3 0.125 38.604 -0.116081 + 4 0.175 39.1 0.0607617 + 5 0.225 38.72 0.164968 + 6 0.275 41.78 0.343067 + 7 0.325 42.808 0.459161 + 8 0.375 41.312 0.490663 + 9 0.425 40.844 0.590049 + 10 0.475 41.376 0.711643 + 11 0.525 39.78 0.788457 + 12 0.575 40.392 0.917817 + 13 0.625 41.832 1.04955 + 14 0.675 41.208 1.14763 + 15 0.725 39.528 1.32995 + 16 0.775 39.348 1.4926 + 17 0.825 38.356 1.52117 + 18 0.875 39.996 1.6647 + 19 0.925 39.744 1.84739 + 20 0.975 39.424 2.0051 +20000 20 + 1 0.025 40.028 -0.455513 + 2 0.075 40.604 -0.307643 + 3 0.125 41.084 -0.126048 + 4 0.175 41.712 0.0515925 + 5 0.225 41.844 0.186159 + 6 0.275 40.028 0.277703 + 7 0.325 40.98 0.370102 + 8 0.375 38.264 0.538244 + 9 0.425 39.888 0.676071 + 10 0.475 40.412 0.807649 + 11 0.525 39.46 1.00087 + 12 0.575 40.332 1.10485 + 13 0.625 40.4 1.1685 + 14 0.675 39.964 1.31712 + 15 0.725 40.2 1.40366 + 16 0.775 38.32 1.52802 + 17 0.825 38.3 1.72349 + 18 0.875 39.408 1.83911 + 19 0.925 39.26 2.03208 + 20 0.975 39.512 2.11142 +25000 20 + 1 0.025 38.228 -0.298243 + 2 0.075 40.388 -0.158565 + 3 0.125 39.98 -0.0210132 + 4 0.175 40.812 0.0740089 + 5 0.225 40.116 0.105815 + 6 0.275 40.572 0.201768 + 7 0.325 40.024 0.290641 + 8 0.375 38.072 0.455947 + 9 0.425 40.244 0.714136 + 10 0.475 39.348 0.856726 + 11 0.525 40.096 0.966253 + 12 0.575 40.944 1.16831 + 13 0.625 41.488 1.34074 + 14 0.675 41.492 1.50019 + 15 0.725 40.82 1.60717 + 16 0.775 39.06 1.72409 + 17 0.825 39.92 1.77278 + 18 0.875 40.312 1.89303 + 19 0.925 39.652 2.02035 + 20 0.975 38.432 2.17021 +30000 20 + 1 0.025 38.12 -0.280205 + 2 0.075 38.664 -0.14915 + 3 0.125 38.8 0.0147312 + 4 0.175 38.608 0.0434195 + 5 0.225 39.656 0.163451 + 6 0.275 41.012 0.317398 + 7 0.325 40.168 0.500728 + 8 0.375 39.356 0.672385 + 9 0.425 40.04 0.828584 + 10 0.475 40.576 0.950531 + 11 0.525 40.076 1.07062 + 12 0.575 39.996 1.24959 + 13 0.625 40.456 1.30905 + 14 0.675 39.412 1.36273 + 15 0.725 40.936 1.60995 + 16 0.775 41.236 1.70266 + 17 0.825 40.116 1.84535 + 18 0.875 41.756 1.9541 + 19 0.925 40.524 2.09308 + 20 0.975 40.492 2.20129 +35000 20 + 1 0.025 40.404 -0.159078 + 2 0.075 38.26 -0.0586985 + 3 0.125 38.944 0.0176549 + 4 0.175 39.788 0.048144 + 5 0.225 40.628 0.22801 + 6 0.275 41.216 0.449908 + 7 0.325 41.108 0.549029 + 8 0.375 41.956 0.66003 + 9 0.425 40.044 0.776742 + 10 0.475 39.884 0.916092 + 11 0.525 39.108 1.08394 + 12 0.575 38.264 1.19468 + 13 0.625 38.676 1.32698 + 14 0.675 39 1.53229 + 15 0.725 41.184 1.62152 + 16 0.775 40.8 1.77714 + 17 0.825 39.944 1.93521 + 18 0.875 39.752 2.06747 + 19 0.925 40.956 2.17283 + 20 0.975 40.084 2.34543 +40000 20 + 1 0.025 41.672 -0.219998 + 2 0.075 41.052 -0.0690769 + 3 0.125 39.08 0.00502154 + 4 0.175 40 0.2124 + 5 0.225 40.296 0.336344 + 6 0.275 42.46 0.430182 + 7 0.325 39.66 0.602977 + 8 0.375 40.772 0.723553 + 9 0.425 39.928 0.969229 + 10 0.475 39.512 1.09986 + 11 0.525 40.54 1.17274 + 12 0.575 39.564 1.2647 + 13 0.625 38.92 1.39656 + 14 0.675 38.608 1.57314 + 15 0.725 40.216 1.685 + 16 0.775 40.12 1.80954 + 17 0.825 38.384 1.83983 + 18 0.875 38.96 1.98184 + 19 0.925 39.768 2.18467 + 20 0.975 40.488 2.35453 +45000 20 + 1 0.025 39.56 -0.1943 + 2 0.075 38.916 -0.0403499 + 3 0.125 39.5 0.0919203 + 4 0.175 41.036 0.271893 + 5 0.225 39.304 0.390254 + 6 0.275 39.352 0.623633 + 7 0.325 39.896 0.688414 + 8 0.375 39.92 0.750037 + 9 0.425 39.612 0.856233 + 10 0.475 39.492 0.965005 + 11 0.525 39.312 1.11808 + 12 0.575 39.58 1.28673 + 13 0.625 38.884 1.42074 + 14 0.675 40.54 1.58182 + 15 0.725 40.54 1.80634 + 16 0.775 40.888 1.90939 + 17 0.825 41.768 1.95422 + 18 0.875 40.3 2.11175 + 19 0.925 41.428 2.21844 + 20 0.975 40.172 2.32498 +50000 20 + 1 0.025 40.12 -0.163352 + 2 0.075 40.588 -0.00168776 + 3 0.125 40.26 0.136035 + 4 0.175 39.36 0.249927 + 5 0.225 40.348 0.380791 + 6 0.275 41.636 0.554812 + 7 0.325 41.588 0.703608 + 8 0.375 38.904 0.894523 + 9 0.425 39.3 0.987644 + 10 0.475 38.632 1.03641 + 11 0.525 38.48 1.14402 + 12 0.575 39.292 1.28132 + 13 0.625 40.568 1.48475 + 14 0.675 41.508 1.63155 + 15 0.725 41.456 1.75546 + 16 0.775 40.608 1.89197 + 17 0.825 39.512 2.01335 + 18 0.875 39.7 2.13666 + 19 0.925 38.884 2.28025 + 20 0.975 39.256 2.38188 +55000 20 + 1 0.025 39.708 -0.108971 + 2 0.075 39.556 0.0603669 + 3 0.125 40.964 0.156842 + 4 0.175 39.84 0.235199 + 5 0.225 39.832 0.390198 + 6 0.275 38.92 0.56712 + 7 0.325 39.4 0.679256 + 8 0.375 40.108 0.818705 + 9 0.425 39.288 0.990146 + 10 0.475 40.04 1.07411 + 11 0.525 39.168 1.27756 + 12 0.575 39.312 1.3978 + 13 0.625 39.324 1.56102 + 14 0.675 40.928 1.64474 + 15 0.725 42.08 1.72534 + 16 0.775 41.556 1.89499 + 17 0.825 39.592 2.01979 + 18 0.875 40.488 2.20276 + 19 0.925 40.408 2.34696 + 20 0.975 39.488 2.49583 +60000 20 + 1 0.025 39.496 -0.100497 + 2 0.075 38.604 -0.0102651 + 3 0.125 39.684 0.178037 + 4 0.175 39.192 0.341539 + 5 0.225 38.844 0.439096 + 6 0.275 40.14 0.486889 + 7 0.325 39.736 0.664301 + 8 0.375 41.032 0.815568 + 9 0.425 40.94 1.00279 + 10 0.475 40.856 1.16045 + 11 0.525 40.5 1.31426 + 12 0.575 40.156 1.40792 + 13 0.625 39.98 1.51713 + 14 0.675 40.16 1.70794 + 15 0.725 40.888 1.81116 + 16 0.775 40.284 1.88392 + 17 0.825 40.088 2.08925 + 18 0.875 39.94 2.32655 + 19 0.925 39.22 2.45015 + 20 0.975 40.26 2.50576 +65000 20 + 1 0.025 39.676 -0.0670433 + 2 0.075 41.028 0.043225 + 3 0.125 41.004 0.176384 + 4 0.175 41.996 0.361575 + 5 0.225 41.088 0.552745 + 6 0.275 40.812 0.670716 + 7 0.325 39.744 0.801195 + 8 0.375 38.808 0.803928 + 9 0.425 38.584 0.928022 + 10 0.475 39.976 1.13616 + 11 0.525 39.796 1.29136 + 12 0.575 40.972 1.46573 + 13 0.625 39.92 1.56886 + 14 0.675 40.084 1.70827 + 15 0.725 40.048 1.87054 + 16 0.775 39.976 2.01428 + 17 0.825 39.7 2.11018 + 18 0.875 39.988 2.2107 + 19 0.925 37.956 2.34863 + 20 0.975 38.844 2.48445 +70000 20 + 1 0.025 39.408 -0.00302681 + 2 0.075 39.7 0.129197 + 3 0.125 39.764 0.286801 + 4 0.175 39.632 0.443646 + 5 0.225 40.22 0.465482 + 6 0.275 41.76 0.647897 + 7 0.325 41.244 0.82129 + 8 0.375 40.724 0.906752 + 9 0.425 39.484 1.03096 + 10 0.475 39.708 1.14897 + 11 0.525 39.576 1.28366 + 12 0.575 39.788 1.45256 + 13 0.625 40.448 1.5882 + 14 0.675 40.224 1.72367 + 15 0.725 39.412 1.78116 + 16 0.775 40.096 1.89053 + 17 0.825 39.456 2.03298 + 18 0.875 40.148 2.23227 + 19 0.925 39.476 2.42699 + 20 0.975 39.732 2.49355 +75000 20 + 1 0.025 40.948 -0.172942 + 2 0.075 39.612 0.0368481 + 3 0.125 38.896 0.252959 + 4 0.175 40.46 0.45741 + 5 0.225 41.6 0.540739 + 6 0.275 40.356 0.623045 + 7 0.325 41.396 0.71665 + 8 0.375 40.12 0.942527 + 9 0.425 38.808 1.05461 + 10 0.475 40.34 1.18467 + 11 0.525 39.876 1.29828 + 12 0.575 39.956 1.3934 + 13 0.625 38.692 1.63059 + 14 0.675 37.8 1.80705 + 15 0.725 40.844 1.92569 + 16 0.775 40.972 2.07802 + 17 0.825 40.224 2.18572 + 18 0.875 39.82 2.31885 + 19 0.925 39.38 2.39877 + 20 0.975 39.9 2.45652 +80000 20 + 1 0.025 39.784 -0.0665657 + 2 0.075 39.884 0.0688813 + 3 0.125 41.772 0.312162 + 4 0.175 41.164 0.494595 + 5 0.225 40.548 0.611019 + 6 0.275 40.1 0.632487 + 7 0.325 38.52 0.702356 + 8 0.375 39.684 0.819079 + 9 0.425 39.816 0.991753 + 10 0.475 41.352 1.15255 + 11 0.525 39.936 1.29366 + 12 0.575 39.404 1.47041 + 13 0.625 39.336 1.6785 + 14 0.675 40.212 1.79326 + 15 0.725 40.368 1.93652 + 16 0.775 40.588 2.05911 + 17 0.825 39.368 2.09269 + 18 0.875 39.648 2.34305 + 19 0.925 39.2 2.42405 + 20 0.975 39.316 2.56819 +85000 20 + 1 0.025 39.408 0.0297935 + 2 0.075 39.316 0.112095 + 3 0.125 39.564 0.230359 + 4 0.175 39.66 0.376766 + 5 0.225 41.048 0.55746 + 6 0.275 39.992 0.689822 + 7 0.325 39.792 0.825437 + 8 0.375 40.22 0.871438 + 9 0.425 39.912 1.01581 + 10 0.475 39.328 1.1664 + 11 0.525 40.864 1.29245 + 12 0.575 39.764 1.40137 + 13 0.625 37.768 1.70767 + 14 0.675 40.28 1.80284 + 15 0.725 40.896 1.85025 + 16 0.775 40.412 1.99244 + 17 0.825 39.436 2.1574 + 18 0.875 40.924 2.38627 + 19 0.925 40.696 2.48128 + 20 0.975 40.72 2.67178 +90000 20 + 1 0.025 40.28 0.0551947 + 2 0.075 40.928 0.209965 + 3 0.125 39.636 0.374114 + 4 0.175 40.544 0.543279 + 5 0.225 40.688 0.484909 + 6 0.275 40.384 0.594895 + 7 0.325 39.864 0.725557 + 8 0.375 39.908 0.936843 + 9 0.425 39.148 1.10227 + 10 0.475 40.572 1.26264 + 11 0.525 40.34 1.35539 + 12 0.575 40.328 1.51105 + 13 0.625 40.744 1.59789 + 14 0.675 39.852 1.68812 + 15 0.725 39.44 1.80735 + 16 0.775 40.576 1.99386 + 17 0.825 38.88 2.16786 + 18 0.875 38.352 2.35497 + 19 0.925 40.152 2.48042 + 20 0.975 39.384 2.58549 +95000 20 + 1 0.025 38.652 0.0675057 + 2 0.075 39.408 0.234276 + 3 0.125 40.336 0.287062 + 4 0.175 40.224 0.453603 + 5 0.225 41.616 0.509951 + 6 0.275 40.624 0.629072 + 7 0.325 40.716 0.83863 + 8 0.375 41.224 0.968013 + 9 0.425 39.028 1.1245 + 10 0.475 40.008 1.23591 + 11 0.525 39.688 1.30079 + 12 0.575 39.992 1.47726 + 13 0.625 39.912 1.66047 + 14 0.675 40.32 1.82563 + 15 0.725 41.2 1.89419 + 16 0.775 40.316 1.96269 + 17 0.825 39.92 2.11759 + 18 0.875 39.592 2.35149 + 19 0.925 38.924 2.47 + 20 0.975 38.3 2.58544 +100000 20 + 1 0.025 40.044 0.0139808 + 2 0.075 40.56 0.207406 + 3 0.125 41.612 0.343256 + 4 0.175 42.06 0.392374 + 5 0.225 40.02 0.588576 + 6 0.275 40.484 0.745612 + 7 0.325 39.08 0.845715 + 8 0.375 40.672 1.05102 + 9 0.425 39.408 1.14469 + 10 0.475 39.396 1.26888 + 11 0.525 39.448 1.33993 + 12 0.575 39.476 1.48792 + 13 0.625 39.684 1.60543 + 14 0.675 39.264 1.70532 + 15 0.725 40.08 1.89871 + 16 0.775 40.328 1.99496 + 17 0.825 40.236 2.0736 + 18 0.875 39.636 2.24566 + 19 0.925 39.72 2.4999 + 20 0.975 38.792 2.66657 +105000 20 + 1 0.025 40.296 0.0227351 + 2 0.075 40.9 0.118698 + 3 0.125 41.388 0.263959 + 4 0.175 41.256 0.397214 + 5 0.225 40.548 0.561162 + 6 0.275 40.48 0.730855 + 7 0.325 40.244 0.920718 + 8 0.375 40.236 1.05117 + 9 0.425 41.08 1.15534 + 10 0.475 39.896 1.27183 + 11 0.525 39.272 1.34162 + 12 0.575 38.768 1.52379 + 13 0.625 40.492 1.67655 + 14 0.675 40.436 1.81388 + 15 0.725 40.568 1.93304 + 16 0.775 38.672 2.11396 + 17 0.825 38.956 2.19031 + 18 0.875 38.472 2.24916 + 19 0.925 38.928 2.33358 + 20 0.975 39.112 2.57182 diff --git a/examples/VISCOSITY/profile.wall.2d.1Feb14 b/examples/VISCOSITY/profile.wall.2d.1Feb14 new file mode 100644 index 0000000000..b05a0b4917 --- /dev/null +++ b/examples/VISCOSITY/profile.wall.2d.1Feb14 @@ -0,0 +1,150 @@ +# Spatial-averaged data for fix 4 and group flow +# Timestep Number-of-bins +# Bin Coord Ncount vx +10000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 45.22 -0.0215999 + 4 0.175 53.094 0.0239818 + 5 0.225 52.33 -0.00740041 + 6 0.275 49.694 -0.0271909 + 7 0.325 50.596 0.0587613 + 8 0.375 49.964 0.0596901 + 9 0.425 49.116 0.0912273 + 10 0.475 50.838 0.13849 + 11 0.525 49.87 0.284957 + 12 0.575 51.146 0.318384 + 13 0.625 52.088 0.415968 + 14 0.675 52.014 0.635039 + 15 0.725 51.34 0.913678 + 16 0.775 48.69 1.33998 + 17 0.825 50.52 2.004 + 18 0.875 23.48 2.50438 + 19 0.925 0 0 + 20 0.975 0 0 +20000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 46.648 -0.000970018 + 4 0.175 52.126 0.0890499 + 5 0.225 51.29 0.0762779 + 6 0.275 51.024 0.198588 + 7 0.325 49.542 0.265865 + 8 0.375 51.258 0.369776 + 9 0.425 50.178 0.48541 + 10 0.475 50.856 0.671116 + 11 0.525 51.596 0.835852 + 12 0.575 50.138 0.992162 + 13 0.625 49.724 1.18229 + 14 0.675 50.102 1.47267 + 15 0.725 50.662 1.79756 + 16 0.775 51.142 2.10463 + 17 0.825 50.304 2.44851 + 18 0.875 23.41 2.65614 + 19 0.925 0 0 + 20 0.975 0 0 +30000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 47.21 0.0430345 + 4 0.175 52.864 0.0974036 + 5 0.225 52.06 0.168861 + 6 0.275 52.916 0.271237 + 7 0.325 51.04 0.410796 + 8 0.375 50.084 0.557589 + 9 0.425 51.01 0.713094 + 10 0.475 51.748 0.833724 + 11 0.525 47.544 0.956172 + 12 0.575 46.038 1.16939 + 13 0.625 47.052 1.53503 + 14 0.675 49.176 1.83766 + 15 0.725 51.124 2.04681 + 16 0.775 51.926 2.25608 + 17 0.825 53.194 2.47608 + 18 0.875 25.014 2.63323 + 19 0.925 0 0 + 20 0.975 0 0 +40000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 45.042 0.0392581 + 4 0.175 52.554 0.105209 + 5 0.225 51.922 0.184101 + 6 0.275 51.04 0.28511 + 7 0.325 51.492 0.49002 + 8 0.375 49.406 0.709675 + 9 0.425 50.496 0.862857 + 10 0.475 51.344 0.980319 + 11 0.525 48.514 1.15822 + 12 0.575 49.578 1.39003 + 13 0.625 48.378 1.69191 + 14 0.675 48.596 1.97016 + 15 0.725 50.052 2.23436 + 16 0.775 51.374 2.47114 + 17 0.825 54.178 2.62849 + 18 0.875 26.034 2.67856 + 19 0.925 0 0 + 20 0.975 0 0 +50000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 45.894 0.0848964 + 4 0.175 51.234 0.215681 + 5 0.225 52.424 0.318127 + 6 0.275 52.188 0.424113 + 7 0.325 51.372 0.647998 + 8 0.375 49.64 0.822176 + 9 0.425 46.658 0.980504 + 10 0.475 51.724 1.18072 + 11 0.525 50.314 1.37386 + 12 0.575 51.078 1.55686 + 13 0.625 52.536 1.71776 + 14 0.675 52.388 1.86494 + 15 0.725 49.63 2.10648 + 16 0.775 50.61 2.33368 + 17 0.825 49.33 2.50284 + 18 0.875 22.98 2.6457 + 19 0.925 0 0 + 20 0.975 0 0 +60000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 46.968 0.0408075 + 4 0.175 51.692 0.204475 + 5 0.225 48.82 0.358701 + 6 0.275 49.544 0.547087 + 7 0.325 49.972 0.685537 + 8 0.375 49.608 0.827083 + 9 0.425 51.486 1.04957 + 10 0.475 50.154 1.2679 + 11 0.525 49.654 1.43157 + 12 0.575 50.67 1.59638 + 13 0.625 51.94 1.72873 + 14 0.675 52.456 1.8852 + 15 0.725 51.496 2.06822 + 16 0.775 51.516 2.27431 + 17 0.825 51.542 2.44986 + 18 0.875 22.482 2.63571 + 19 0.925 0 0 + 20 0.975 0 0 +70000 20 + 1 0.025 0 0 + 2 0.075 0 0 + 3 0.125 45.09 0.0508668 + 4 0.175 49.42 0.179149 + 5 0.225 51.216 0.398422 + 6 0.275 51.022 0.608737 + 7 0.325 49.168 0.763413 + 8 0.375 51.53 0.915924 + 9 0.425 49.268 1.10732 + 10 0.475 50.228 1.26888 + 11 0.525 49.894 1.42277 + 12 0.575 51.222 1.62554 + 13 0.625 48.75 1.79386 + 14 0.675 53.434 1.93903 + 15 0.725 50.482 2.16894 + 16 0.775 51.518 2.3745 + 17 0.825 53.188 2.54107 + 18 0.875 24.57 2.64906 + 19 0.925 0 0 + 20 0.975 0 0