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 1 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 1 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 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 = 0.645947 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 1.843201 0.058058051 1.943255 0.56182272 20274.947
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1300 2.1985152 0.060475258 2.308348 0.50255726 25219.732
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1400 1.8696547 0.043856975 1.9539955 0.3388156 29868.883
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1500 2.1967858 0.056048939 2.2904517 0.38726579 31654.122
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1600 1.9327245 0.086322935 2.0502392 0.44956627 29641.878
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1700 2.1264356 0.14158234 2.3040837 0.72123556 24907.385
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1800 1.9553394 0.1849335 2.1725647 1.0089405 20087.469
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1900 1.9424308 0.22364918 2.1986115 1.3999132 16638.707
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2000 1.9616253 0.20908093 2.2108675 1.5037274 14943.206
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Loop time of 4.99409 on 4 procs / 1 threads for 2000 steps with 3600 atoms
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Pair time (%) = 4.01195 (80.3338)
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Neigh time (%) = 0.0353667 (0.708171)
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Comm time (%) = 0.287946 (5.76573)
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Outpt time (%) = 0.000863671 (0.0172939)
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Other time (%) = 0.657971 (13.175)
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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 = 2.28845 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.9616253 0.20914316 2.2109297 1.5047014 14943.206
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2100 2.0057039 0.16278494 2.1718705 1.2700096 14943.206
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2200 1.9980397 0.17088577 2.1621616 1.3171912 14943.206
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2300 1.9979868 0.17090993 2.1688603 1.3107273 14943.206
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2400 1.9970749 0.17187856 2.150187 1.3104588 14943.206
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2500 1.9720907 0.19817988 2.1623733 1.4411167 14943.206
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2600 1.9891373 0.18026155 2.1651177 1.3446035 14943.206
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2700 1.9839479 0.18573287 2.1690366 1.3812779 14943.206
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2800 1.9836188 0.1860647 2.1552688 1.377763 14943.206
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2900 1.9989997 0.16989592 2.1578921 1.3063021 14943.206
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3000 1.9825521 0.18723398 2.1612448 1.3908774 14943.206
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3100 1.9836833 0.18600871 2.1540026 1.3615215 14943.206
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3200 2.0100216 0.15826066 2.1760623 1.2701066 14943.206
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3300 2.0113989 0.15678981 2.1686164 1.2469743 14943.206
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3400 1.9843957 0.18523915 2.1762238 1.381068 14943.206
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3500 1.9948424 0.17423946 2.1645209 1.3220473 14943.206
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3600 1.9927591 0.1764311 2.1736796 1.3422642 14943.206
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3700 1.9957932 0.17328119 2.1729736 1.3291819 14943.206
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3800 2.0015543 0.1671867 2.1792764 1.2993991 14943.206
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3900 1.9810975 0.18876938 2.170916 1.413982 14943.206
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4000 2.0035557 0.16509517 2.1744066 1.2905003 14943.206
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Loop time of 8.39471 on 4 procs / 1 threads for 2000 steps with 3600 atoms
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Pair time (%) = 7.67823 (91.4651)
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Neigh time (%) = 0.0155922 (0.185739)
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Comm time (%) = 0.392105 (4.67085)
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Outpt time (%) = 0.000941575 (0.0112163)
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Other time (%) = 0.307838 (3.66704)
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Nlocal: 900 ave 912 max 891 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Nghost: 302.5 ave 317 max 281 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Neighs: 4200 ave 4317 max 4092 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Total # of neighbors = 16800
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Ave neighs/atom = 4.66667
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Neighbor list builds = 59
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Dangerous builds = 0
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