155 lines
6.0 KiB
Plaintext
155 lines
6.0 KiB
Plaintext
LAMMPS (5 Jun 2010-ICMS)
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# RESquared ellipsoids in LJ background fluid
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units lj
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atom_style ellipsoid
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dimension 2
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lattice sq 0.02
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Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
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region box block 0 20 0 20 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
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2 by 2 by 1 processor grid
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using 2 OpenMP thread(s) per MPI task
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create_atoms 1 box
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Created 400 atoms
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replicate 3 3 1
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orthogonal box = (0 0 -3.53553) to (424.264 424.264 3.53553)
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2 by 2 by 1 processor grid
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using 2 OpenMP thread(s) per MPI task
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3600 atoms
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set group all type/fraction 2 0.1 95392
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382 settings made for type/fraction
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set group all quat/random 18238
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3600 settings made for quat/random
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mass 1 1.0
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mass 2 1.5
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shape 1 1 1 1
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shape 2 3 1 1
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compute rot all temp/asphere
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group spheroid type 1
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3218 atoms in group spheroid
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variable dof equal count(spheroid)+2
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compute_modify rot extra ${dof}
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compute_modify rot extra 3220
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velocity all create 2.4 87287 loop geom
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pair_style resquared/omp 4.0
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pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
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pair_coeff 1 2 3.0 1 1 1 1 0 0 0
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pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
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neighbor 0.8 bin
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thermo_style custom step c_rot epair etotal press vol
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thermo 100
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timestep 0.002
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fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
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fix 2 all enforce2d
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compute_modify 1_temp extra ${dof}
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compute_modify 1_temp extra 3220
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# equilibrate to shrink box around dilute system
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run 2000
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Memory usage per processor = 0.646084 Mbytes
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Step rot E_pair TotEng Press Volume
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0 2.2790501 0 2.3993333 0.047986667 180000
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100 1.7385816 0 1.83034 0.035611105 185032.85
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200 2.282733 0 2.4032106 0.046625191 185555.45
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300 1.8530281 0 1.9508268 0.042280727 166103.5
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400 2.1731335 -2.313851e-05 2.2878035 0.066876969 123148.47
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500 1.9622908 0.013947038 2.062494 0.11049722 76310.663
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600 2.2320819 0.096431108 2.3728517 0.36222016 42644.861
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700 1.9873469 0.20556294 2.223516 0.93855891 24703.93
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800 1.8165136 0.26220013 2.0990306 1.5827057 16573.618
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900 1.8299002 0.25806293 2.1237335 1.8655977 13758.691
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1000 1.8351081 0.13940841 2.0148101 1.2225385 14032.478
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1100 2.1247317 0.11504899 2.289491 1.0084271 16245.87
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1200 1.8432012 0.058058132 1.9432553 0.56182309 20274.945
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1300 2.1985149 0.060475478 2.308348 0.50255823 25219.717
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1400 1.8696547 0.043856976 1.9539955 0.33881588 29868.856
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1500 2.1967862 0.056048327 2.2904514 0.38726429 31654.09
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1600 1.9327243 0.086323548 2.0502399 0.44956875 29641.855
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1700 2.1264363 0.14158078 2.3040831 0.72123089 24907.377
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1800 1.9553446 0.1849239 2.1725586 1.0088935 20087.467
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1900 1.9424319 0.22364759 2.1986105 1.3999089 16638.711
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2000 1.9616416 0.20906176 2.2108609 1.5036049 14943.246
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Loop time of 3.03838 on 4 procs / 2 threads for 2000 steps with 3600 atoms
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Pair time (%) = 2.10806 (69.3812)
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Neigh time (%) = 0.0364012 (1.19805)
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Comm time (%) = 0.214576 (7.0622)
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Outpt time (%) = 0.000849783 (0.0279683)
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Other time (%) = 0.678488 (22.3306)
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Nlocal: 900 ave 911 max 890 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Nghost: 304.75 ave 313 max 293 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Neighs: 4285.25 ave 4377 max 4188 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Total # of neighbors = 17141
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Ave neighs/atom = 4.76139
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Neighbor list builds = 187
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Dangerous builds = 169
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# run dynamics on dense system
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unfix 1
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fix 1 all nve/asphere
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run 2000
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Memory usage per processor = 2.28859 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.9616416 0.20912322 2.2109223 1.5045763 14943.246
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2100 2.0056739 0.16281345 2.1718707 1.2701622 14943.246
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2200 1.9979805 0.17094563 2.1621065 1.3174229 14943.246
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2300 1.998095 0.17079204 2.1687366 1.3097813 14943.246
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2400 1.9972859 0.1716557 2.1500123 1.3085885 14943.246
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2500 1.9717982 0.19848711 2.1626357 1.4428735 14943.246
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2600 1.9888439 0.1805667 2.1649648 1.3461098 14943.246
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2700 1.9830471 0.18667663 2.1695456 1.3888198 14943.246
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2800 1.9844664 0.18516834 2.1550364 1.3766738 14943.246
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2900 1.9947186 0.17439299 2.1578716 1.3206593 14943.246
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3000 1.9831748 0.18658368 2.1615438 1.3886075 14943.246
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3100 1.9808005 0.18904191 2.1618992 1.3833128 14943.246
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3200 2.0012172 0.16753249 2.1766451 1.3045381 14943.246
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3300 2.0086839 0.15959692 2.1616468 1.263515 14943.246
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3400 1.9818926 0.18785047 2.1802166 1.3948393 14943.246
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3500 1.9777336 0.19220855 2.1668541 1.4315126 14943.246
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3600 2.0061526 0.16235145 2.1704547 1.2848861 14943.246
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3700 1.9958569 0.17320418 2.1780734 1.3479256 14943.246
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3800 1.9961701 0.172877 2.1610706 1.3390578 14943.246
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3900 2.0072748 0.16116161 2.1710959 1.2708936 14943.246
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4000 1.9933491 0.17585496 2.1714753 1.3335569 14943.246
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Loop time of 4.81095 on 4 procs / 2 threads for 2000 steps with 3600 atoms
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Pair time (%) = 4.05847 (84.3591)
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Neigh time (%) = 0.0158862 (0.330211)
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Comm time (%) = 0.421506 (8.76141)
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Outpt time (%) = 0.00101018 (0.0209975)
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Other time (%) = 0.314075 (6.52833)
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Nlocal: 900 ave 908 max 893 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 303.5 ave 322 max 283 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 4192.25 ave 4306 max 4092 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Total # of neighbors = 16769
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Ave neighs/atom = 4.65806
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Neighbor list builds = 59
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Dangerous builds = 0
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