forked from lijiext/lammps
402 lines
25 KiB
Groff
402 lines
25 KiB
Groff
LAMMPS (1 Feb 2014)
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# Tethered nanorods
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atom_style molecular
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read_data data.rigid.tnr
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orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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5600 atoms
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scanning bonds ...
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1 = max bonds/atom
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reading bonds ...
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1600 bonds
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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# Specify bond parameters
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bond_style fene
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bond_coeff 1 30.0 1.5 1.0 1.0
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special_bonds fene
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2 = max # of 1-2 neighbors
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2 = max # of special neighbors
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# Specify initial velocities
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velocity all create 1.4 109345
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# Specify rigid components
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group rods type 2
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4000 atoms in group rods
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group tethers subtract all rods
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1600 atoms in group tethers
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neigh_modify exclude molecule rods delay 0 every 1
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# Specify the pair potentials
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pair_style lj/cut 2.5
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pair_modify shift yes
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pair_coeff * * 1.0 1.0 1.122
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pair_coeff 2 2 1.0 1.0 2.5
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# Specify output
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thermo 100
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thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
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thermo_modify flush yes lost warn
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timestep 0.005
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fix 1 rods rigid molecule
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800 rigid bodies with 4000 atoms
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fix 2 tethers nve
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fix 3 all langevin 1.4 1.4 1.0 437624
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run 5000
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Memory usage per processor = 4.9731 Mbytes
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Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
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0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458
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100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624
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200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719
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300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786
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400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141
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500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529
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600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222
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700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907
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800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859
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900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971
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1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735
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1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195
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1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658
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1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474
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1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314
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1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278432
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1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699
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1700 1.3612202 5.9676733 7.0368389 0.0001686213 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975
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1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981
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1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291
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2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119436 -0.0036279901
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2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978
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2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521
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2300 1.4048926 5.9444129 7.0478808 0.0062444034 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595
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2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.0006382503
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2500 1.4200762 5.9359254 7.0513193 0.002831965 7.1732722 62.244 62.244 62.244 -0.00030414197 0.0039571832 0.0048428539
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2600 1.3876469 5.9249124 7.0148347 -0.0017777225 6.9382806 62.244 62.244 62.244 -0.00047616391 -0.0025484918 -0.0023085117
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2700 1.4099941 5.916763 7.0242378 0.0070716263 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812868 0.0032048357
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2800 1.4444643 5.9283432 7.0628925 0.0019400021 7.1464349 62.244 62.244 62.244 0.0014895075 0.0046367395 -0.00030624082
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2900 1.3902832 5.9152516 7.0072446 -0.0021662209 6.9139606 62.244 62.244 62.244 -0.0012374413 -0.00056403252 -0.0046971889
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3000 1.3711706 5.922146 6.9991271 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093025 0.010147657
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3100 1.3569137 5.9171753 6.9829583 -0.0028266776 6.8612331 62.244 62.244 62.244 -0.0069507251 0.0010084389 -0.0025377465
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3200 1.4004275 5.905939 7.0058998 0.0054394662 7.2401396 62.244 62.244 62.244 0.010352182 0.0057594147 0.00020680221
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3300 1.3641217 5.9145275 6.985972 -0.0027212879 6.8687852 62.244 62.244 62.244 -0.00065934268 -0.0057713101 -0.0017332109
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3400 1.3868722 5.9059546 6.9952684 0.0092591224 7.3939941 62.244 62.244 62.244 0.010690868 0.010752519 0.00633398
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3500 1.3939168 5.8992292 6.9940762 0.0074340081 7.314207 62.244 62.244 62.244 0.010137313 0.0044252684 0.007739443
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3600 1.3982508 5.921946 7.0201971 0.0056794461 7.2647712 62.244 62.244 62.244 0.0023367067 0.0080592062 0.0066424255
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3700 1.4019908 5.9059956 7.0071842 0.0065915632 7.2910368 62.244 62.244 62.244 0.0049554575 0.010826968 0.0039922641
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3800 1.3960735 5.9020789 6.9986199 0.0027763383 7.1181774 62.244 62.244 62.244 -0.0015907441 0.0025861872 0.0073335719
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3900 1.4352827 5.8986212 7.0259589 0.0034983551 7.1766087 62.244 62.244 62.244 0.0030418441 0.0027739 0.0046793211
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4000 1.4121841 5.9079029 7.0170979 0.0050462456 7.2344045 62.244 62.244 62.244 0.004554319 0.0064113582 0.0041730596
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4100 1.3989603 5.9082373 7.0070457 0.00042910949 7.0255244 62.244 62.244 62.244 0.0025742152 0.0025182507 -0.0038051374
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4200 1.3998831 5.8998111 6.9993443 0.0042773229 7.1835387 62.244 62.244 62.244 0.0013730326 0.0064696933 0.0049892428
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4300 1.4076053 5.904453 7.0100516 0.0066772664 7.2975948 62.244 62.244 62.244 0.0073577056 0.0048125374 0.0078615562
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4400 1.4161358 5.9064223 7.0187211 -0.0011881346 6.9675565 62.244 62.244 62.244 -0.0019130158 -0.003763749 0.002112361
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4500 1.4292267 5.8980407 7.0206217 0.0018482653 7.1002136 62.244 62.244 62.244 0.0041030608 0.0010365485 0.00040518656
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4600 1.4160092 5.9019877 7.0141871 0.0050227685 7.2304827 62.244 62.244 62.244 0.0041611202 0.005764734 0.0051424512
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4700 1.37861 5.8826208 6.9654451 0.0035124303 7.116701 62.244 62.244 62.244 0.0079436662 0.00069676038 0.0018968642
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4800 1.3775582 5.8917844 6.9737825 0.00067406862 7.00281 62.244 62.244 62.244 0.0010058199 0.00035582238 0.00066056358
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4900 1.4215964 5.8938211 7.0104089 -0.00048994747 6.9893103 62.244 62.244 62.244 -0.00067798345 0.0053757544 -0.0061676133
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5000 1.4066006 5.8998845 7.0046939 0.0033843577 7.1504345 62.244 62.244 62.244 0.011284317 -0.0049851816 0.0038539381
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Loop time of 3.20721 on 4 procs for 5000 steps with 5600 atoms
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Pair time (%) = 0.116136 (3.62109)
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Bond time (%) = 0.0531921 (1.65852)
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Neigh time (%) = 0.438128 (13.6607)
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Comm time (%) = 0.246661 (7.69083)
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Outpt time (%) = 0.00308365 (0.0961474)
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Other time (%) = 2.35001 (73.2727)
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Nlocal: 1400 ave 1889 max 911 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 650.75 ave 723 max 584 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 1275.5 ave 1907 max 726 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 5102
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Ave neighs/atom = 0.911071
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Ave special neighs/atom = 0.571429
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Neighbor list builds = 757
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Dangerous builds = 0
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# Replace fix rigid and fix langevin with new ones
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unfix 1
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unfix 3
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fix 3 tethers langevin 1.4 1.4 1.0 198450
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# Test different integrators for rods
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fix 1 rods rigid/nve molecule
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800 rigid bodies with 4000 atoms
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print "rigid/nve"
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rigid/nve
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run 1000
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WARNING: Inconsistent image flags (../domain.cpp:645)
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Memory usage per processor = 4.9921 Mbytes
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Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
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5000 1.4066006 5.8998845 7.0046939 0.032740437 8.4145959 62.244 62.244 62.244 0.045650084 0.034743967 0.017827261
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5100 1.4217949 5.8923804 7.0091242 0.0086289093 7.380711 62.244 62.244 62.244 0.0055651416 0.01368451 0.0066370762
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5200 1.4108746 5.9047641 7.0129305 0.0049647851 7.2267292 62.244 62.244 62.244 0.0046376956 0.0086302594 0.0016264003
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5300 1.4067621 5.8876234 6.9925597 0.0027189828 7.1096473 62.244 62.244 62.244 0.0020158207 -0.00063477598 0.0067759036
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5400 1.4293632 5.8838403 7.0065285 0.0092204598 7.4035893 62.244 62.244 62.244 0.0084019091 0.0099425199 0.0093169505
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5500 1.4221951 5.8868259 7.003884 0.0078308214 7.3411028 62.244 62.244 62.244 0.0073406766 0.0097916953 0.0063600922
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5600 1.4031432 5.8858207 6.9879145 0.001239457 7.0412893 62.244 62.244 62.244 0.0011109965 0.0023197155 0.00028765886
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5700 1.4000575 5.883162 6.9828322 0.010499133 7.4349566 62.244 62.244 62.244 0.01198025 0.012641441 0.0068757094
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5800 1.3722465 5.8848443 6.9626704 -0.00035914741 6.9472044 62.244 62.244 62.244 -0.0028690389 -0.00088916453 0.0026807612
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5900 1.3734578 5.8841178 6.9628953 0.0065044666 7.2429973 62.244 62.244 62.244 0.0068963214 0.0094261457 0.0031909327
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6000 1.3754553 5.8937449 6.9740914 0.0035762742 7.1280965 62.244 62.244 62.244 0.0028555765 0.0033314156 0.0045418303
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Loop time of 0.71103 on 4 procs for 1000 steps with 5600 atoms
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Pair time (%) = 0.0324474 (4.56343)
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Bond time (%) = 0.0106753 (1.50138)
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Neigh time (%) = 0.100071 (14.0741)
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Comm time (%) = 0.0545349 (7.66984)
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Outpt time (%) = 0.000602841 (0.0847842)
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Other time (%) = 0.512699 (72.1065)
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Nlocal: 1400 ave 1881 max 915 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 668 ave 762 max 600 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Neighs: 1269 ave 1827 max 647 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 5076
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Ave neighs/atom = 0.906429
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Ave special neighs/atom = 0.571429
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Neighbor list builds = 154
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Dangerous builds = 0
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unfix 1
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fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0
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800 rigid bodies with 4000 atoms
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print "rigid/nvt"
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rigid/nvt
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run 1000
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WARNING: Inconsistent image flags (../domain.cpp:645)
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Memory usage per processor = 4.9921 Mbytes
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Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
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6000 1.3754553 5.8937449 6.9740914 0.049674573 9.1132283 62.244 62.244 62.244 0.056393855 0.044956749 0.047673114
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6100 1.3818996 5.8984681 6.9838762 0.00058645322 7.0091306 62.244 62.244 62.244 0.0029282001 -0.0010828799 -8.596054e-05
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6200 1.4315931 5.8945239 7.0189637 0.0034484132 7.1674627 62.244 62.244 62.244 0.0058150828 0.00034494103 0.0041852159
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6300 1.4553306 5.904541 7.0476252 0.0010038355 7.0908534 62.244 62.244 62.244 0.0018558228 -0.0024096116 0.0035652954
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6400 1.4684339 5.8903917 7.0437678 0.0050340074 7.2605473 62.244 62.244 62.244 0.0081274355 0.0060258489 0.0009487377
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6500 1.397466 5.8957046 6.9933393 0.0026494888 7.1074343 62.244 62.244 62.244 0.0025578255 0.0017879539 0.0036026871
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6600 1.4017782 5.8966082 6.9976299 0.0059660342 7.2545454 62.244 62.244 62.244 0.0052881291 0.0059401179 0.0066698556
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6700 1.4147355 5.8899121 7.001111 0.00034372887 7.015913 62.244 62.244 62.244 -0.00039811564 0.0042903128 -0.0028610106
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6800 1.4026154 5.8846134 6.9862927 0.0058210004 7.2369625 62.244 62.244 62.244 0.0066928038 0.0053938331 0.0053763642
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6900 1.4334896 5.8930688 7.0189981 0.00096971534 7.0607569 62.244 62.244 62.244 0.0014759985 0.005380295 -0.0039471475
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7000 1.4183184 5.8899892 7.0040023 0.0065331422 7.2853391 62.244 62.244 62.244 0.0087688941 0.0045715326 0.0062589999
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Loop time of 0.724545 on 4 procs for 1000 steps with 5600 atoms
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Pair time (%) = 0.0333842 (4.60761)
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Bond time (%) = 0.0107084 (1.47795)
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Neigh time (%) = 0.0995998 (13.7465)
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Comm time (%) = 0.0522026 (7.20488)
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Outpt time (%) = 0.000613034 (0.0846095)
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Other time (%) = 0.528037 (72.8784)
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Nlocal: 1400 ave 1835 max 890 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 702.5 ave 810 max 574 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Neighs: 1381.5 ave 1991 max 716 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 5526
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Ave neighs/atom = 0.986786
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Ave special neighs/atom = 0.571429
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Neighbor list builds = 155
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Dangerous builds = 0
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unfix 1
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compute myTemp all temp
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fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all
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800 rigid bodies with 4000 atoms
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print "rigid/npt iso"
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rigid/npt iso
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fix_modify 1 temp myTemp
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run 1000
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WARNING: Inconsistent image flags (../domain.cpp:645)
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Memory usage per processor = 4.9921 Mbytes
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Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
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7000 1.4183184 5.8899892 7.0040023 0.0050486391 7.2214119 62.244 62.244 62.244 0.043816651 -0.087155941 0.058485207
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7100 1.4038983 5.8814774 6.9841642 0.009993125 7.3679901 59.915655 59.915655 59.915655 0.0070735055 0.010976068 0.011929801
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7200 1.4312073 5.8606903 6.984827 0.0089330912 7.2912768 57.700805 57.700805 57.700805 0.01156272 0.0074893368 0.0077472167
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7300 1.4407415 5.8415009 6.9731262 0.011035789 7.313692 55.700862 55.700862 55.700862 0.010519024 0.0067474464 0.015840899
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7400 1.4196359 5.8415108 6.9565587 0.0025417019 7.0274842 53.862756 53.862756 53.862756 0.0043954525 0.004824396 -0.0015947429
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7500 1.4156145 5.8327435 6.9446329 0.010433473 7.2089087 52.152148 52.152148 52.152148 0.01179134 0.0055857749 0.013923305
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7600 1.4180615 5.8188658 6.9326772 0.015609218 7.2939723 50.608446 50.608446 50.608446 0.0028724549 0.022210059 0.02174514
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7700 1.4259294 5.8098966 6.9298877 0.0030559519 6.9948575 49.194626 49.194626 49.194626 0.0046696448 0.00055793026 0.0039402805
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7800 1.411295 5.7988715 6.9073681 0.0092006473 7.0879075 47.897612 47.897612 47.897612 0.017128448 0.0054472316 0.0050262622
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7900 1.4108742 5.7752582 6.8834242 0.00087414641 6.8993415 46.718678 46.718678 46.718678 0.0044372502 -0.00052897293 -0.001285838
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8000 1.3910325 5.7775053 6.8700867 0.019735394 7.2031692 45.551007 45.551007 45.551007 0.012397847 0.021690086 0.02511825
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Loop time of 1.04095 on 4 procs for 1000 steps with 5600 atoms
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Pair time (%) = 0.0613976 (5.89824)
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Bond time (%) = 0.0165009 (1.58518)
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Neigh time (%) = 0.201774 (19.3837)
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Comm time (%) = 0.0760022 (7.30125)
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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
|
|
|