LAMMPS (1 Feb 2014) # Tethered nanorods atom_style molecular read_data data.rigid.tnr orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) 1 by 2 by 2 MPI processor grid reading atoms ... 5600 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 1600 bonds 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors # Specify bond parameters bond_style fene bond_coeff 1 30.0 1.5 1.0 1.0 special_bonds fene 2 = max # of 1-2 neighbors 2 = max # of special neighbors # Specify initial velocities velocity all create 1.4 109345 # Specify rigid components group rods type 2 4000 atoms in group rods group tethers subtract all rods 1600 atoms in group tethers neigh_modify exclude molecule rods delay 0 every 1 # Specify the pair potentials pair_style lj/cut 2.5 pair_modify shift yes pair_coeff * * 1.0 1.0 1.122 pair_coeff 2 2 1.0 1.0 2.5 # Specify output thermo 100 thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz thermo_modify flush yes lost warn timestep 0.005 fix 1 rods rigid molecule 800 rigid bodies with 4000 atoms fix 2 tethers nve fix 3 all langevin 1.4 1.4 1.0 437624 run 5000 Memory usage per processor = 4.9731 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624 200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719 300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786 400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141 500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529 600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222 700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907 800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859 900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971 1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735 1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195 1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658 1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474 1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314 1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278432 1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699 1700 1.3612202 5.9676733 7.0368389 0.0001686213 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975 1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981 1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291 2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119436 -0.0036279901 2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978 2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521 2300 1.4048926 5.9444129 7.0478808 0.0062444034 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595 2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.0006382503 2500 1.4200762 5.9359254 7.0513193 0.002831965 7.1732722 62.244 62.244 62.244 -0.00030414197 0.0039571832 0.0048428539 2600 1.3876469 5.9249124 7.0148347 -0.0017777225 6.9382806 62.244 62.244 62.244 -0.00047616391 -0.0025484918 -0.0023085117 2700 1.4099941 5.916763 7.0242378 0.0070716263 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812868 0.0032048357 2800 1.4444643 5.9283432 7.0628925 0.0019400021 7.1464349 62.244 62.244 62.244 0.0014895075 0.0046367395 -0.00030624082 2900 1.3902832 5.9152516 7.0072446 -0.0021662209 6.9139606 62.244 62.244 62.244 -0.0012374413 -0.00056403252 -0.0046971889 3000 1.3711706 5.922146 6.9991271 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093025 0.010147657 3100 1.3569137 5.9171753 6.9829583 -0.0028266776 6.8612331 62.244 62.244 62.244 -0.0069507251 0.0010084389 -0.0025377465 3200 1.4004275 5.905939 7.0058998 0.0054394662 7.2401396 62.244 62.244 62.244 0.010352182 0.0057594147 0.00020680221 3300 1.3641217 5.9145275 6.985972 -0.0027212879 6.8687852 62.244 62.244 62.244 -0.00065934268 -0.0057713101 -0.0017332109 3400 1.3868722 5.9059546 6.9952684 0.0092591224 7.3939941 62.244 62.244 62.244 0.010690868 0.010752519 0.00633398 3500 1.3939168 5.8992292 6.9940762 0.0074340081 7.314207 62.244 62.244 62.244 0.010137313 0.0044252684 0.007739443 3600 1.3982508 5.921946 7.0201971 0.0056794461 7.2647712 62.244 62.244 62.244 0.0023367067 0.0080592062 0.0066424255 3700 1.4019908 5.9059956 7.0071842 0.0065915632 7.2910368 62.244 62.244 62.244 0.0049554575 0.010826968 0.0039922641 3800 1.3960735 5.9020789 6.9986199 0.0027763383 7.1181774 62.244 62.244 62.244 -0.0015907441 0.0025861872 0.0073335719 3900 1.4352827 5.8986212 7.0259589 0.0034983551 7.1766087 62.244 62.244 62.244 0.0030418441 0.0027739 0.0046793211 4000 1.4121841 5.9079029 7.0170979 0.0050462456 7.2344045 62.244 62.244 62.244 0.004554319 0.0064113582 0.0041730596 4100 1.3989603 5.9082373 7.0070457 0.00042910949 7.0255244 62.244 62.244 62.244 0.0025742152 0.0025182507 -0.0038051374 4200 1.3998831 5.8998111 6.9993443 0.0042773229 7.1835387 62.244 62.244 62.244 0.0013730326 0.0064696933 0.0049892428 4300 1.4076053 5.904453 7.0100516 0.0066772664 7.2975948 62.244 62.244 62.244 0.0073577056 0.0048125374 0.0078615562 4400 1.4161358 5.9064223 7.0187211 -0.0011881346 6.9675565 62.244 62.244 62.244 -0.0019130158 -0.003763749 0.002112361 4500 1.4292267 5.8980407 7.0206217 0.0018482653 7.1002136 62.244 62.244 62.244 0.0041030608 0.0010365485 0.00040518656 4600 1.4160092 5.9019877 7.0141871 0.0050227685 7.2304827 62.244 62.244 62.244 0.0041611202 0.005764734 0.0051424512 4700 1.37861 5.8826208 6.9654451 0.0035124303 7.116701 62.244 62.244 62.244 0.0079436662 0.00069676038 0.0018968642 4800 1.3775582 5.8917844 6.9737825 0.00067406862 7.00281 62.244 62.244 62.244 0.0010058199 0.00035582238 0.00066056358 4900 1.4215964 5.8938211 7.0104089 -0.00048994747 6.9893103 62.244 62.244 62.244 -0.00067798345 0.0053757544 -0.0061676133 5000 1.4066006 5.8998845 7.0046939 0.0033843577 7.1504345 62.244 62.244 62.244 0.011284317 -0.0049851816 0.0038539381 Loop time of 3.20721 on 4 procs for 5000 steps with 5600 atoms Pair time (%) = 0.116136 (3.62109) Bond time (%) = 0.0531921 (1.65852) Neigh time (%) = 0.438128 (13.6607) Comm time (%) = 0.246661 (7.69083) Outpt time (%) = 0.00308365 (0.0961474) Other time (%) = 2.35001 (73.2727) Nlocal: 1400 ave 1889 max 911 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 650.75 ave 723 max 584 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 1275.5 ave 1907 max 726 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 5102 Ave neighs/atom = 0.911071 Ave special neighs/atom = 0.571429 Neighbor list builds = 757 Dangerous builds = 0 # Replace fix rigid and fix langevin with new ones unfix 1 unfix 3 fix 3 tethers langevin 1.4 1.4 1.0 198450 # Test different integrators for rods fix 1 rods rigid/nve molecule 800 rigid bodies with 4000 atoms print "rigid/nve" rigid/nve run 1000 WARNING: Inconsistent image flags (../domain.cpp:645) Memory usage per processor = 4.9921 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 5000 1.4066006 5.8998845 7.0046939 0.032740437 8.4145959 62.244 62.244 62.244 0.045650084 0.034743967 0.017827261 5100 1.4217949 5.8923804 7.0091242 0.0086289093 7.380711 62.244 62.244 62.244 0.0055651416 0.01368451 0.0066370762 5200 1.4108746 5.9047641 7.0129305 0.0049647851 7.2267292 62.244 62.244 62.244 0.0046376956 0.0086302594 0.0016264003 5300 1.4067621 5.8876234 6.9925597 0.0027189828 7.1096473 62.244 62.244 62.244 0.0020158207 -0.00063477598 0.0067759036 5400 1.4293632 5.8838403 7.0065285 0.0092204598 7.4035893 62.244 62.244 62.244 0.0084019091 0.0099425199 0.0093169505 5500 1.4221951 5.8868259 7.003884 0.0078308214 7.3411028 62.244 62.244 62.244 0.0073406766 0.0097916953 0.0063600922 5600 1.4031432 5.8858207 6.9879145 0.001239457 7.0412893 62.244 62.244 62.244 0.0011109965 0.0023197155 0.00028765886 5700 1.4000575 5.883162 6.9828322 0.010499133 7.4349566 62.244 62.244 62.244 0.01198025 0.012641441 0.0068757094 5800 1.3722465 5.8848443 6.9626704 -0.00035914741 6.9472044 62.244 62.244 62.244 -0.0028690389 -0.00088916453 0.0026807612 5900 1.3734578 5.8841178 6.9628953 0.0065044666 7.2429973 62.244 62.244 62.244 0.0068963214 0.0094261457 0.0031909327 6000 1.3754553 5.8937449 6.9740914 0.0035762742 7.1280965 62.244 62.244 62.244 0.0028555765 0.0033314156 0.0045418303 Loop time of 0.71103 on 4 procs for 1000 steps with 5600 atoms Pair time (%) = 0.0324474 (4.56343) Bond time (%) = 0.0106753 (1.50138) Neigh time (%) = 0.100071 (14.0741) Comm time (%) = 0.0545349 (7.66984) Outpt time (%) = 0.000602841 (0.0847842) Other time (%) = 0.512699 (72.1065) Nlocal: 1400 ave 1881 max 915 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 668 ave 762 max 600 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 1269 ave 1827 max 647 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 5076 Ave neighs/atom = 0.906429 Ave special neighs/atom = 0.571429 Neighbor list builds = 154 Dangerous builds = 0 unfix 1 fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 800 rigid bodies with 4000 atoms print "rigid/nvt" rigid/nvt run 1000 WARNING: Inconsistent image flags (../domain.cpp:645) Memory usage per processor = 4.9921 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 6000 1.3754553 5.8937449 6.9740914 0.049674573 9.1132283 62.244 62.244 62.244 0.056393855 0.044956749 0.047673114 6100 1.3818996 5.8984681 6.9838762 0.00058645322 7.0091306 62.244 62.244 62.244 0.0029282001 -0.0010828799 -8.596054e-05 6200 1.4315931 5.8945239 7.0189637 0.0034484132 7.1674627 62.244 62.244 62.244 0.0058150828 0.00034494103 0.0041852159 6300 1.4553306 5.904541 7.0476252 0.0010038355 7.0908534 62.244 62.244 62.244 0.0018558228 -0.0024096116 0.0035652954 6400 1.4684339 5.8903917 7.0437678 0.0050340074 7.2605473 62.244 62.244 62.244 0.0081274355 0.0060258489 0.0009487377 6500 1.397466 5.8957046 6.9933393 0.0026494888 7.1074343 62.244 62.244 62.244 0.0025578255 0.0017879539 0.0036026871 6600 1.4017782 5.8966082 6.9976299 0.0059660342 7.2545454 62.244 62.244 62.244 0.0052881291 0.0059401179 0.0066698556 6700 1.4147355 5.8899121 7.001111 0.00034372887 7.015913 62.244 62.244 62.244 -0.00039811564 0.0042903128 -0.0028610106 6800 1.4026154 5.8846134 6.9862927 0.0058210004 7.2369625 62.244 62.244 62.244 0.0066928038 0.0053938331 0.0053763642 6900 1.4334896 5.8930688 7.0189981 0.00096971534 7.0607569 62.244 62.244 62.244 0.0014759985 0.005380295 -0.0039471475 7000 1.4183184 5.8899892 7.0040023 0.0065331422 7.2853391 62.244 62.244 62.244 0.0087688941 0.0045715326 0.0062589999 Loop time of 0.724545 on 4 procs for 1000 steps with 5600 atoms Pair time (%) = 0.0333842 (4.60761) Bond time (%) = 0.0107084 (1.47795) Neigh time (%) = 0.0995998 (13.7465) Comm time (%) = 0.0522026 (7.20488) Outpt time (%) = 0.000613034 (0.0846095) Other time (%) = 0.528037 (72.8784) Nlocal: 1400 ave 1835 max 890 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 702.5 ave 810 max 574 min Histogram: 1 0 0 0 1 0 0 1 0 1 Neighs: 1381.5 ave 1991 max 716 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 5526 Ave neighs/atom = 0.986786 Ave special neighs/atom = 0.571429 Neighbor list builds = 155 Dangerous builds = 0 unfix 1 compute myTemp all temp fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all 800 rigid bodies with 4000 atoms print "rigid/npt iso" rigid/npt iso fix_modify 1 temp myTemp run 1000 WARNING: Inconsistent image flags (../domain.cpp:645) Memory usage per processor = 4.9921 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 7000 1.4183184 5.8899892 7.0040023 0.0050486391 7.2214119 62.244 62.244 62.244 0.043816651 -0.087155941 0.058485207 7100 1.4038983 5.8814774 6.9841642 0.009993125 7.3679901 59.915655 59.915655 59.915655 0.0070735055 0.010976068 0.011929801 7200 1.4312073 5.8606903 6.984827 0.0089330912 7.2912768 57.700805 57.700805 57.700805 0.01156272 0.0074893368 0.0077472167 7300 1.4407415 5.8415009 6.9731262 0.011035789 7.313692 55.700862 55.700862 55.700862 0.010519024 0.0067474464 0.015840899 7400 1.4196359 5.8415108 6.9565587 0.0025417019 7.0274842 53.862756 53.862756 53.862756 0.0043954525 0.004824396 -0.0015947429 7500 1.4156145 5.8327435 6.9446329 0.010433473 7.2089087 52.152148 52.152148 52.152148 0.01179134 0.0055857749 0.013923305 7600 1.4180615 5.8188658 6.9326772 0.015609218 7.2939723 50.608446 50.608446 50.608446 0.0028724549 0.022210059 0.02174514 7700 1.4259294 5.8098966 6.9298877 0.0030559519 6.9948575 49.194626 49.194626 49.194626 0.0046696448 0.00055793026 0.0039402805 7800 1.411295 5.7988715 6.9073681 0.0092006473 7.0879075 47.897612 47.897612 47.897612 0.017128448 0.0054472316 0.0050262622 7900 1.4108742 5.7752582 6.8834242 0.00087414641 6.8993415 46.718678 46.718678 46.718678 0.0044372502 -0.00052897293 -0.001285838 8000 1.3910325 5.7775053 6.8700867 0.019735394 7.2031692 45.551007 45.551007 45.551007 0.012397847 0.021690086 0.02511825 Loop time of 1.04095 on 4 procs for 1000 steps with 5600 atoms Pair time (%) = 0.0613976 (5.89824) Bond time (%) = 0.0165009 (1.58518) Neigh time (%) = 0.201774 (19.3837) Comm time (%) = 0.0760022 (7.30125) Outpt time (%) = 0.000428915 (0.0412043) Other time (%) = 0.684844 (65.7904) Nlocal: 1400 ave 1797 max 1000 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1040 ave 1186 max 930 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 2652 ave 3792 max 1522 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 10608 Ave neighs/atom = 1.89429 Ave special neighs/atom = 0.571429 Neighbor list builds = 262 Dangerous builds = 0 unfix 1 fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all 800 rigid bodies with 4000 atoms print "rigid/npt x" rigid/npt x run 1000 WARNING: Inconsistent image flags (../domain.cpp:645) Memory usage per processor = 4.99592 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 8000 1.3910325 5.7775053 6.8700867 0.068684018 8.0292954 45.551007 45.551007 45.551007 0.0075744454 0.11785739 0.080620215 8100 1.4160395 5.7676429 6.8798661 0.0065100016 6.9864766 44.198871 45.551007 45.551007 0.011695272 0.0040404036 0.0037943293 8200 1.4429338 5.7597227 6.8930699 0.0044623039 6.9639774 42.886955 45.551007 45.551007 0.015037624 -0.0047943681 0.0031436559 8300 1.4413276 5.7513302 6.8834158 0.010009783 7.0380516 41.694377 45.551007 45.551007 0.014564125 0.012896809 0.0025684155 8400 1.4343217 5.7515313 6.8781141 0.0072223957 6.986466 40.489955 45.551007 45.551007 0.0091249482 0.0056233713 0.0069188677 8500 1.4136692 5.751692 6.8620534 0.0096235568 7.0024139 39.364181 45.551007 45.551007 0.011711119 0.013318118 0.0038414335 8600 1.3994641 5.7464082 6.8456122 0.025028488 7.2002905 38.246529 45.551007 45.551007 0.021265819 0.025439388 0.028380257 8700 1.4138866 5.7179769 6.8285091 0.014028521 7.021982 37.222055 45.551007 45.551007 0.019904996 0.022260772 -8.0204045e-05 8800 1.3697378 5.7168466 6.7927023 0.02231094 7.092514 36.267933 45.551007 45.551007 0.02769865 0.012576894 0.026657276 8900 1.402393 5.7128653 6.8143699 0.02837253 7.1862185 35.372046 45.551007 45.551007 0.02762235 0.040370216 0.017125023 9000 1.431654 5.6938727 6.8183602 0.016130352 7.0241345 34.430181 45.551007 45.551007 0.0088192249 0.0091663636 0.030405467 Loop time of 1.08382 on 4 procs for 1000 steps with 5600 atoms Pair time (%) = 0.0826703 (7.62768) Bond time (%) = 0.0164793 (1.52048) Neigh time (%) = 0.202493 (18.6832) Comm time (%) = 0.0888866 (8.20123) Outpt time (%) = 0.000417709 (0.0385405) Other time (%) = 0.692874 (63.9288) Nlocal: 1400 ave 1816 max 1003 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1106.75 ave 1237 max 962 min Histogram: 1 0 0 0 0 2 0 0 0 1 Neighs: 3609 ave 5743 max 1869 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 14436 Ave neighs/atom = 2.57786 Ave special neighs/atom = 0.571429 Neighbor list builds = 192 Dangerous builds = 0 unfix 1 fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all 800 rigid bodies with 4000 atoms print "rigid/nph iso" rigid/nph iso run 1000 WARNING: Inconsistent image flags (../domain.cpp:645) Memory usage per processor = 4.99592 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 9000 1.431654 5.6938727 6.8183602 0.01143345 6.9642163 34.430181 45.551007 45.551007 0.087625543 -0.18424224 0.13091705 9100 1.4696353 5.669441 6.8237607 0.02683122 7.1482512 33.82289 44.747564 44.747564 0.038188706 0.021753624 0.020551331 9200 1.4503489 5.6757074 6.8148788 0.021148084 7.0572895 33.223889 43.955088 43.955088 0.028893061 0.023573367 0.010977824 9300 1.4890502 5.6551355 6.8247047 0.032005229 7.1730611 32.655613 43.20326 43.20326 0.027960938 0.047252183 0.020802567 9400 1.4974788 5.6550122 6.8312016 0.022789713 7.0672131 32.118481 42.492636 42.492636 0.014186376 0.02731245 0.026870315 9500 1.4861129 5.6301004 6.7973625 0.056540979 7.3532565 31.566986 41.763011 41.763011 0.070975879 0.039997167 0.058649893 9600 1.4882551 5.6046579 6.7736025 0.013643963 6.9021339 31.120487 41.172295 41.172295 0.0054708323 0.017134071 0.018326985 9700 1.4721961 5.5861689 6.7425 0.046847392 7.1653218 30.679447 40.5888 40.5888 0.033912637 0.065035347 0.041594191 9800 1.4827559 5.5716195 6.7362449 0.032095321 7.0144242 30.268062 40.044538 40.044538 0.048655332 0.025995432 0.021635198 9900 1.476568 5.5566339 6.716399 0.037796165 7.0309954 29.862457 39.507925 39.507925 0.034991254 0.044450492 0.033946749 10000 1.4606684 5.5590139 6.7062906 0.011771017 6.8005705 29.482105 39.00472 39.00472 -0.0066083806 0.012698228 0.029223204 Loop time of 1.14607 on 4 procs for 1000 steps with 5600 atoms Pair time (%) = 0.107624 (9.39068) Bond time (%) = 0.0165663 (1.44549) Neigh time (%) = 0.246527 (21.5107) Comm time (%) = 0.0994916 (8.68113) Outpt time (%) = 0.000405192 (0.035355) Other time (%) = 0.675454 (58.9367) Nlocal: 1400 ave 1725 max 1072 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1286.75 ave 1414 max 1166 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 5461 ave 7932 max 3039 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 21844 Ave neighs/atom = 3.90071 Ave special neighs/atom = 0.571429 Neighbor list builds = 190 Dangerous builds = 0 unfix 1 fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all 800 rigid bodies with 4000 atoms print "rigid/nph xy couple" rigid/nph xy couple run 1000 WARNING: Inconsistent image flags (../domain.cpp:645) Memory usage per processor = 4.99592 Mbytes Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 10000 1.4606684 5.5590139 6.7062906 -0.054323908 6.2711839 29.482105 39.00472 39.00472 -0.13889514 0.022522203 -0.046598788 10100 1.4657219 5.5658034 6.7170494 0.046191264 7.078621 29.145622 38.559555 39.00472 0.041993444 0.057731099 0.038849248 10200 1.5086998 5.5537733 6.7387762 0.037571227 7.0249318 28.749452 38.035423 39.00472 0.059943553 0.01714367 0.035626459 10300 1.4942525 5.5348006 6.7084559 0.035441685 6.9720943 28.412097 37.589104 39.00472 0.058842839 0.029199467 0.01828275 10400 1.4835714 5.5161809 6.6814467 0.011614772 6.7654283 28.011918 37.059668 39.00472 0.0020323206 0.044104517 -0.011292523 10500 1.4822309 5.5103173 6.6745303 0.057714827 7.0812115 27.652821 36.584584 39.00472 0.080057627 0.041550212 0.051536644 10600 1.4815153 5.4966675 6.6603185 0.033053113 6.8888568 27.392359 36.239994 39.00472 0.042895505 0.034396997 0.021866837 10700 1.4777966 5.4994576 6.6601877 0.011268502 6.7364448 27.099624 35.852707 39.00472 0.019713922 -0.0036266081 0.017718191 10800 1.4876859 5.4727622 6.6412597 0.036949917 6.8864907 26.83719 35.505507 39.00472 0.040563603 0.044972283 0.025313864 10900 1.4960872 5.4500779 6.6251742 0.0012247499 6.6331413 26.569303 35.151093 39.00472 0.0023049747 0.01451802 -0.013148745 11000 1.4608347 5.4589178 6.6063252 -0.00321258 6.5857748 26.347448 34.857581 39.00472 0.0066852906 -0.0045030316 -0.011819999 Loop time of 1.19108 on 4 procs for 1000 steps with 5600 atoms Pair time (%) = 0.133478 (11.2065) Bond time (%) = 0.0166689 (1.39948) Neigh time (%) = 0.258172 (21.6755) Comm time (%) = 0.104376 (8.76311) Outpt time (%) = 0.000403106 (0.0338438) Other time (%) = 0.677981 (56.9216) Nlocal: 1400 ave 1661 max 1127 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1414.25 ave 1494 max 1312 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 6643.25 ave 9132 max 4197 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 26573 Ave neighs/atom = 4.74518 Ave special neighs/atom = 0.571429 Neighbor list builds = 169 Dangerous builds = 0