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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1839 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-16 21:57:36 +00:00
parent fc90ae381b
commit 07ed5774a3
91 changed files with 4776 additions and 5424 deletions
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LAMMPS (21 May 2008)
# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.ellipse.gayberne tag type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1710835 -0.00050891124 2.2872701 0.06679187 13689.462
500 1.9873905 -0.043659593 2.0341938 0.099193852 8475.4542
600 2.0886735 -0.24318018 1.8272333 0.2239289 4674.8623
700 2.2603303 -0.73326624 1.481118 0.57180409 2507.1015
800 1.8732232 -1.6161321 0.22091752 1.3050105 1420.4282
900 2.1404535 -3.0146811 -0.84038856 3.3565533 922.07286
1000 1.5928029 -4.5754252 -2.9697801 2.5495232 743.19039
1100 1.8380048 -4.8820036 -3.0604389 2.2950612 708.01399
1200 2.0550725 -4.5701129 -2.4719895 1.4665076 753.52887
1300 2.0004882 -4.075851 -2.0317412 0.35616813 842.13637
1400 2.1055439 -3.7337832 -1.6632225 0.58520115 925.55921
1500 1.9237101 -3.5796185 -1.638185 0.25036967 1006.9876
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.2504 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.93252 (74.5778)
Neigh time (%) = 0.0132384 (1.05874)
Comm time (%) = 0.0220492 (1.76337)
Outpt time (%) = 0.0338867 (2.71007)
Other time (%) = 0.248705 (19.89)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 235 ave 235 max 235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2893 ave 2893 max 2893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2893
Ave neighs/atom = 7.2325
Neighbor list builds = 113
Dangerous builds = 67
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5919 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
2200 1.9734868 -3.180021 -1.1802031 0.79402856 1176.9149
2300 1.9986019 -3.2105474 -1.2230998 0.74682866 1176.9149
2400 2.0588205 -3.2718878 -1.1680024 0.65794795 1176.9149
2500 2.0355464 -3.2470841 -1.2102204 0.72578641 1176.9149
2600 2.0540796 -3.2674115 -1.1840972 0.60223605 1176.9149
2700 2.0456166 -3.2583563 -1.177938 0.5998038 1176.9149
2800 2.0424993 -3.2552445 -1.1893022 0.70082467 1176.9149
2900 1.9846451 -3.1943095 -1.2115539 0.66453466 1176.9149
3000 1.9581081 -3.1653173 -1.1986913 0.50999007 1176.9149
3100 1.9857943 -3.1963058 -1.256007 0.37827202 1176.9149
3200 2.0076052 -3.2177296 -1.2236764 0.483867 1176.9149
3300 1.9802529 -3.1914149 -1.2047975 0.5938853 1176.9149
3400 2.0450405 -3.2607288 -1.2259986 0.28609172 1176.9149
3500 1.9999875 -3.2132498 -1.1854255 0.62924224 1176.9149
3600 2.0631028 -3.2811837 -1.1722628 0.5970612 1176.9149
3700 1.9794507 -3.1924321 -1.202882 0.82058842 1176.9149
3800 2.0379967 -3.2512273 -1.1964393 0.40334248 1176.9149
3900 2.1120245 -3.3297924 -1.2091066 0.51931911 1176.9149
4000 2.0733971 -3.2925123 -1.2307427 0.56552238 1176.9149
Loop time of 1.4074 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.14031 (81.0225)
Neigh time (%) = 0.00835967 (0.593981)
Comm time (%) = 0.0250871 (1.78252)
Outpt time (%) = 0.033994 (2.41538)
Other time (%) = 0.199648 (14.1856)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 224 ave 224 max 224 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2985 ave 2985 max 2985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2985
Ave neighs/atom = 7.4625
Neighbor list builds = 48
Dangerous builds = 0

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LAMMPS (21 May 2008)
# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.ellipse.gayberne tag type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.55985 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1710835 -0.00050891124 2.2872701 0.06679187 13689.462
500 1.9873905 -0.043659593 2.0341938 0.099193852 8475.4542
600 2.0886735 -0.24318018 1.8272333 0.2239289 4674.8623
700 2.2603303 -0.73326624 1.481118 0.57180409 2507.1015
800 1.8732232 -1.6161321 0.22091752 1.3050105 1420.4282
900 2.1404535 -3.0146811 -0.84038856 3.3565533 922.07286
1000 1.5928029 -4.5754252 -2.9697801 2.5495232 743.19039
1100 1.8380048 -4.8820036 -3.0604389 2.2950612 708.01399
1200 2.0550725 -4.5701129 -2.4719895 1.4665076 753.52887
1300 2.0004882 -4.075851 -2.0317412 0.35616813 842.13637
1400 2.1055439 -3.7337832 -1.6632225 0.58520115 925.55921
1500 1.9237101 -3.5796185 -1.638185 0.25036967 1006.9876
1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030871 1176.9149
Loop time of 1.41726 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.254874 (17.9836)
Neigh time (%) = 0.00383508 (0.270599)
Comm time (%) = 0.669287 (47.2241)
Outpt time (%) = 0.0560044 (3.9516)
Other time (%) = 0.433258 (30.5701)
Nlocal: 100 ave 114 max 80 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 141.75 ave 153 max 131 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 723.25 ave 903 max 497 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2893
Ave neighs/atom = 7.2325
Neighbor list builds = 113
Dangerous builds = 67
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56129 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9636929 -3.1701486 -1.2453089 1.1030871 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856382 1176.9149
2200 1.9734867 -3.1800209 -1.1802031 0.79402882 1176.9149
2300 1.9986018 -3.2105474 -1.2230998 0.74682898 1176.9149
2400 2.0588206 -3.2718879 -1.1680027 0.65794654 1176.9149
2500 2.0355453 -3.2470829 -1.2102212 0.72578578 1176.9149
2600 2.0540797 -3.2674115 -1.1840971 0.60223907 1176.9149
2700 2.0456165 -3.2583562 -1.1779378 0.59979597 1176.9149
2800 2.0425097 -3.2552542 -1.189297 0.70076228 1176.9149
2900 1.9846096 -3.1942735 -1.2115473 0.6646236 1176.9149
3000 1.9581313 -3.1653426 -1.1986472 0.51000292 1176.9149
3100 1.9853906 -3.1960037 -1.256084 0.37948337 1176.9149
3200 2.0079056 -3.2180488 -1.2235777 0.48228921 1176.9149
3300 1.9790253 -3.1899998 -1.2044075 0.59676043 1176.9149
3400 2.0479977 -3.2638333 -1.2261703 0.27621482 1176.9149
3500 2.0066637 -3.2203747 -1.1864954 0.62437852 1176.9149
3600 2.0689199 -3.2865465 -1.1668082 0.58048934 1176.9149
3700 1.9862678 -3.1988748 -1.207327 0.8353193 1176.9149
3800 2.0401189 -3.2549146 -1.214896 0.34234416 1176.9149
3900 2.0378699 -3.2539328 -1.1893919 0.66653795 1176.9149
4000 2.0609507 -3.2820151 -1.2128386 0.64471907 1176.9149
Loop time of 1.22293 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.311134 (25.4416)
Neigh time (%) = 0.00231725 (0.189483)
Comm time (%) = 0.670141 (54.7979)
Outpt time (%) = 0.0586291 (4.79414)
Other time (%) = 0.180711 (14.7769)
Nlocal: 100 ave 121 max 70 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost: 143 ave 155 max 129 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs: 750.5 ave 1001 max 418 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 3002
Ave neighs/atom = 7.505
Neighbor list builds = 47
Dangerous builds = 0

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LAMMPS (21 May 2008)
# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.ellipse.gayberne # tag type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.resquared tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1709476 -2.7650868e-05 2.2876084 0.066840176 13689.499
500 1.9974207 0.016918546 2.0563673 0.11517079 8482.9842
600 2.0623605 0.078682156 2.0822655 0.2882877 4776.2504
700 2.110577 0.19687352 2.3261907 0.85200625 2756.4677
800 1.7458278 0.29268299 1.9788694 1.629108 1832.8121
900 1.7925286 0.2406461 2.0272778 1.7295734 1516.7707
1000 1.8280565 0.16642416 1.9844287 1.431503 1517.365
1100 2.1579097 0.10561885 2.2607523 0.98798133 1744.9685
1200 1.7966192 0.057740166 1.8308675 0.54361557 2182.8329
1300 2.2982919 0.036420252 2.3349773 0.45727558 2731.1191
1400 1.766633 0.038034214 1.7891558 0.32935291 3230.8068
1500 2.3052769 0.08089522 2.3763972 0.45778471 3432.038
1600 1.8587716 0.067481187 1.9188742 0.39446029 3276.3409
1700 2.1802595 0.13974472 2.3397684 0.70931895 2829.789
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
Loop time of 2.3213 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.99781 (86.0641)
Neigh time (%) = 0.014091 (0.60703)
Comm time (%) = 0.0165789 (0.714207)
Outpt time (%) = 0.034477 (1.48524)
Other time (%) = 0.258347 (11.1294)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 207 ave 207 max 207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1894 ave 1894 max 1894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1894
Ave neighs/atom = 4.735
Neighbor list builds = 152
Dangerous builds = 77
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5919 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
2200 1.947135 0.15513968 2.1194838 1.2327003 1658.4096
2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
2700 1.9100096 0.19413009 2.0711987 1.3442038 1658.4096
2800 1.9229156 0.18068077 2.0604436 1.3326936 1658.4096
2900 1.9390668 0.16374522 2.084979 1.2648628 1658.4096
3000 1.8823323 0.22349207 2.0853271 1.5182108 1658.4096
3100 1.904216 0.2002807 2.0777595 1.3868716 1658.4096
3200 1.9189112 0.18492983 2.069413 1.3303671 1658.4096
3300 1.8823024 0.22351455 2.0549801 1.5696985 1658.4096
3400 1.9062113 0.19834529 2.0909042 1.452763 1658.4096
3500 1.9502985 0.15175121 2.0880307 1.2382766 1658.4096
3600 1.9785887 0.12200393 2.1051591 1.0976058 1658.4096
3700 1.8929677 0.21215454 2.0740511 1.4270618 1658.4096
3800 1.9312361 0.17174214 2.0694738 1.30501 1658.4096
3900 1.9552683 0.14654684 2.0903398 1.2082694 1658.4096
4000 1.9147075 0.18935225 2.1044998 1.3672816 1658.4096
Loop time of 4.08604 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 3.80795 (93.1941)
Neigh time (%) = 0.00631857 (0.154638)
Comm time (%) = 0.0228438 (0.55907)
Outpt time (%) = 0.0349987 (0.856542)
Other time (%) = 0.213933 (5.23569)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 205 ave 205 max 205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1885 ave 1885 max 1885 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1885
Ave neighs/atom = 4.7125
Neighbor list builds = 46
Dangerous builds = 0

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LAMMPS (21 May 2008)
# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.ellipse.gayberne # tag type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.resquared tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.55985 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7442957 0 1.8380516 0.035762064 20558.675
200 2.2770743 0 2.399467 0.046545738 20620.294
300 1.8572884 0 1.9571177 0.042405959 18460.78
400 2.1709476 -2.7650868e-05 2.2876084 0.066840176 13689.499
500 1.9974207 0.016918546 2.0563673 0.11517079 8482.9842
600 2.0623605 0.078682156 2.0822655 0.2882877 4776.2504
700 2.110577 0.19687352 2.3261907 0.85200625 2756.4677
800 1.7458278 0.29268299 1.9788694 1.629108 1832.8121
900 1.7925286 0.2406461 2.0272778 1.7295734 1516.7707
1000 1.8280565 0.16642416 1.9844287 1.431503 1517.365
1100 2.1579097 0.10561885 2.2607523 0.98798133 1744.9685
1200 1.7966192 0.057740166 1.8308675 0.54361557 2182.8329
1300 2.2982919 0.036420252 2.3349773 0.45727558 2731.1191
1400 1.766633 0.038034214 1.7891558 0.32935291 3230.8068
1500 2.3052769 0.08089522 2.3763972 0.45778471 3432.038
1600 1.8587716 0.067481187 1.9188742 0.39446029 3276.3409
1700 2.1802595 0.13974472 2.3397684 0.70931895 2829.789
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
Loop time of 1.55915 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.516469 (33.1252)
Neigh time (%) = 0.00421089 (0.270077)
Comm time (%) = 0.611745 (39.2359)
Outpt time (%) = 0.0517598 (3.31975)
Other time (%) = 0.37496 (24.0491)
Nlocal: 100 ave 109 max 96 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost: 115.75 ave 120 max 108 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 473.5 ave 500 max 456 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1894
Ave neighs/atom = 4.735
Neighbor list builds = 152
Dangerous builds = 77
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56081 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
2200 1.947135 0.15513969 2.1194838 1.2327003 1658.4096
2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
2800 1.9229156 0.1806807 2.0604436 1.3326933 1658.4096
2900 1.9390667 0.16374526 2.0849791 1.264863 1658.4096
3000 1.8823324 0.22349199 2.0853271 1.5182104 1658.4096
3100 1.904216 0.20028063 2.0777596 1.3868713 1658.4096
3200 1.9189114 0.18492962 2.069413 1.3303662 1658.4096
3300 1.8823026 0.22351436 2.0549801 1.569697 1658.4096
3400 1.9062107 0.1983459 2.0909008 1.4527662 1658.4096
3500 1.9503014 0.15174814 2.0880308 1.2382499 1658.4096
3600 1.9785903 0.12200228 2.1051589 1.0976001 1658.4096
3700 1.8929681 0.21215409 2.0740513 1.4270612 1658.4096
3800 1.9312505 0.17172697 2.0694714 1.3049156 1658.4096
3900 1.9552504 0.14656576 2.0903398 1.2083612 1658.4096
4000 1.9147153 0.18934405 2.1044888 1.3672132 1658.4096
Loop time of 1.85192 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.984376 (53.1543)
Neigh time (%) = 0.00186694 (0.100811)
Comm time (%) = 0.630368 (34.0385)
Outpt time (%) = 0.0533838 (2.88262)
Other time (%) = 0.181929 (9.82376)
Nlocal: 100 ave 104 max 95 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 117 ave 121 max 110 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 471.25 ave 509 max 428 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Total # of neighbors = 1885
Ave neighs/atom = 4.7125
Neighbor list builds = 46
Dangerous builds = 0

147
examples/ellipse/log.gayberne.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.gayberne tag type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.resquared # tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.1564825 0 2.391 0.04782 20000
100 1.838411 0 2.0383382 0.039613219 20582.404
200 2.1840926 0 2.4216127 0.046586295 20792.49
300 1.9277991 0 2.1374472 0.045558261 18766.715
400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57
500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467
600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617
700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736
800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256
900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457
1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096
1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814
1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534
1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376
1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519
1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045
1600 2.0224945 -3.2441781 -1.0982354 0.54437381 1120.6403
1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462
1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081
1900 2.0206629 -3.159343 -1.0374344 0.72829367 1196.1151
2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788
Loop time of 1.24429 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.909927 (73.1284)
Neigh time (%) = 0.0135996 (1.09297)
Comm time (%) = 0.0220442 (1.77163)
Outpt time (%) = 0.0341184 (2.74201)
Other time (%) = 0.264597 (21.2649)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 241 ave 241 max 241 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2899 ave 2899 max 2899 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2899
Ave neighs/atom = 7.2475
Neighbor list builds = 116
Dangerous builds = 66
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5924 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788
2100 1.8708937 -3.1339765 -1.2087845 0.65485928 1162.3788
2200 1.9126691 -3.1751558 -1.1398886 0.64965308 1162.3788
2300 1.8486671 -3.106799 -1.1627689 0.7992831 1162.3788
2400 1.9064396 -3.1727593 -1.1529333 0.65253656 1162.3788
2500 1.9271407 -3.196764 -1.170919 0.69672634 1162.3788
2600 1.9128576 -3.1780462 -1.1737268 0.49259816 1162.3788
2700 1.8577605 -3.1183107 -1.1469431 0.69798298 1162.3788
2800 1.8968015 -3.1635109 -1.1706025 0.72238772 1162.3788
2900 1.9243377 -3.1936655 -1.2164049 0.71602441 1162.3788
3000 1.9744936 -3.2522509 -1.1675852 0.973599 1162.3788
3100 1.9958325 -3.2744643 -1.1947121 0.74284674 1162.3788
3200 1.970421 -3.2446567 -1.1999887 0.82553849 1162.3788
3300 2.0258625 -3.3090808 -1.1388773 0.92883543 1162.3788
3400 1.8890826 -3.1558929 -1.1949006 0.79651332 1162.3788
3500 1.995457 -3.2762027 -1.1679919 0.56633624 1162.3788
3600 1.931652 -3.2051941 -1.1993639 0.64332962 1162.3788
3700 1.9274391 -3.1996536 -1.1892997 0.30677766 1162.3788
3800 1.9107307 -3.1825901 -1.2150398 0.76019944 1162.3788
3900 2.0003232 -3.2826031 -1.2144381 0.69551187 1162.3788
4000 1.9971268 -3.2783688 -1.2104061 0.67606395 1162.3788
Loop time of 1.41674 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.12906 (79.6942)
Neigh time (%) = 0.00786209 (0.554944)
Comm time (%) = 0.0250032 (1.76484)
Outpt time (%) = 0.0342295 (2.41608)
Other time (%) = 0.220585 (15.5699)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 240 ave 240 max 240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2941
Ave neighs/atom = 7.3525
Neighbor list builds = 46
Dangerous builds = 0

147
examples/ellipse/log.gayberne.22Jan08.linux.4
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LAMMPS (22 Jan 2008)
# GayBerne ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
#pair_style resquared 4.0
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
dump 1 all custom 100 dump.gayberne tag type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.resquared # tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.55985 Mbytes
Step rot E_pair TotEng Press Volume
0 2.1564825 0 2.391 0.04782 20000
100 1.838411 0 2.0383382 0.039613219 20582.404
200 2.1840926 0 2.4216127 0.046586295 20792.49
300 1.9277991 0 2.1374472 0.045558261 18766.715
400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57
500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467
600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617
700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736
800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256
900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457
1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096
1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814
1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534
1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376
1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519
1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045
1600 2.0224945 -3.2441781 -1.0982355 0.54437381 1120.6403
1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462
1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081
1900 2.0206629 -3.159343 -1.0374344 0.72829366 1196.1151
2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
Loop time of 1.46444 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.262376 (17.9165)
Neigh time (%) = 0.00438559 (0.299471)
Comm time (%) = 0.695195 (47.4716)
Outpt time (%) = 0.0550858 (3.76155)
Other time (%) = 0.447401 (30.5509)
Nlocal: 100 ave 114 max 89 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 143.75 ave 150 max 134 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 724.75 ave 888 max 603 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 2899
Ave neighs/atom = 7.2475
Neighbor list builds = 116
Dangerous builds = 66
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56108 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788
2100 1.8708938 -3.1339766 -1.2087845 0.65485904 1162.3788
2200 1.9126692 -3.1751559 -1.1398886 0.64965265 1162.3788
2300 1.8486668 -3.1067986 -1.1627689 0.79928388 1162.3788
2400 1.9064384 -3.172758 -1.1529331 0.65253881 1162.3788
2500 1.9271407 -3.1967644 -1.170919 0.69672795 1162.3788
2600 1.9128672 -3.1780573 -1.173728 0.49255026 1162.3788
2700 1.8577651 -3.118316 -1.1469407 0.69794398 1162.3788
2800 1.896808 -3.1635198 -1.1706185 0.72233802 1162.3788
2900 1.9244369 -3.1937775 -1.2164447 0.71557304 1162.3788
3000 1.9743523 -3.2520956 -1.1675977 0.97482809 1162.3788
3100 1.996246 -3.2749273 -1.194868 0.74170535 1162.3788
3200 1.9705094 -3.2447603 -1.1997475 0.8278483 1162.3788
3300 2.0273054 -3.3108123 -1.1389432 0.92136684 1162.3788
3400 1.8906596 -3.1579072 -1.1949426 0.76619179 1162.3788
3500 1.9983053 -3.2795554 -1.1695681 0.60352395 1162.3788
3600 1.9635271 -3.2409899 -1.2167445 0.4863415 1162.3788
3700 1.9144359 -3.1843815 -1.2155475 0.42825617 1162.3788
3800 1.9125088 -3.1825738 -1.2078829 0.58850208 1162.3788
3900 1.9607643 -3.2375105 -1.2043099 0.50399343 1162.3788
4000 1.9199974 -3.1924774 -1.1937016 1.0992901 1162.3788
Loop time of 1.30653 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.327121 (25.0374)
Neigh time (%) = 0.00245857 (0.188176)
Comm time (%) = 0.719629 (55.0794)
Outpt time (%) = 0.0561987 (4.30137)
Other time (%) = 0.201123 (15.3937)
Nlocal: 100 ave 112 max 86 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost: 152.5 ave 161 max 131 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 740.5 ave 888 max 623 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 2962
Ave neighs/atom = 7.405
Neighbor list builds = 46
Dangerous builds = 0

147
examples/ellipse/log.resquared.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.5914 Mbytes
Step rot E_pair TotEng Press Volume
0 2.1564825 0 2.391 0.04782 20000
100 1.838411 0 2.0383382 0.039613219 20582.404
200 2.1840926 0 2.4216127 0.046586295 20792.49
300 1.9277991 0 2.1374472 0.045558261 18766.715
400 2.1319531 -2.8942919e-05 2.363774 0.067309702 14046.61
500 2.0159993 0.025003198 2.192142 0.12365516 8758.5309
600 2.0502951 0.082711121 2.1869989 0.2914997 4953.8346
700 2.1346857 0.19349894 2.4259271 0.83641851 2850.8843
800 1.7500542 0.31713085 2.1311843 1.7957167 1886.6112
900 1.7954476 0.2020433 2.0534119 1.5200892 1555.0105
1000 1.9617502 0.11559302 2.1882642 1.2192863 1547.216
1100 2.029642 0.11732822 2.28763 1.0329822 1776.5022
1200 1.932547 0.055745664 2.0771327 0.56592224 2220.4328
1300 2.1273555 0.022049267 2.2406619 0.39671812 2776.2006
1400 1.9348031 0.041576451 2.0680195 0.34763372 3284.7889
1500 2.145937 0.05819306 2.2958826 0.39414678 3503.5721
1600 1.925752 0.13306059 2.1690861 0.54488654 3303.1224
1700 2.1312499 0.14010948 2.3616269 0.69736084 2818.368
1800 1.9625036 0.1767238 2.2308375 0.96298372 2310.965
1900 1.9411448 0.23022702 2.301414 1.3620231 1895.482
2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849
Loop time of 2.25316 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.93077 (85.6918)
Neigh time (%) = 0.0138793 (0.615992)
Comm time (%) = 0.0163372 (0.725077)
Outpt time (%) = 0.0341411 (1.51525)
Other time (%) = 0.258029 (11.4518)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 208 ave 208 max 208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1896 ave 1896 max 1896 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1896
Ave neighs/atom = 4.74
Neighbor list builds = 152
Dangerous builds = 77
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.5924 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849
2100 2.0653748 0.15379429 2.3138055 1.2692328 1665.9849
2200 2.0296751 0.19333047 2.3431266 1.4194185 1665.9849
2300 2.031445 0.19134884 2.3346008 1.4455022 1665.9849
2400 2.0416873 0.17998527 2.3055585 1.3819478 1665.9849
2500 1.9732771 0.25585123 2.3498283 1.7058898 1665.9849
2600 2.0186547 0.2054707 2.2994266 1.5413429 1665.9849
2700 2.0300352 0.19285781 2.2682949 1.384344 1665.9849
2800 2.0258032 0.1974685 2.3003298 1.4218564 1665.9849
2900 2.0506397 0.16996513 2.3131175 1.3967849 1665.9849
3000 1.9768248 0.251823 2.3267822 1.6698709 1665.9849
3100 2.0005064 0.22563045 2.2868834 1.540767 1665.9849
3200 2.0309162 0.19193638 2.3082578 1.4597896 1665.9849
3300 2.0483286 0.17251967 2.3200717 1.3676295 1665.9849
3400 2.0019218 0.22424333 2.3467104 1.6024582 1665.9849
3500 2.0060182 0.21959616 2.3235298 1.582482 1665.9849
3600 2.0000757 0.22586393 2.3411772 1.5632004 1665.9849
3700 2.0293619 0.1936261 2.3426439 1.4262837 1665.9849
3800 2.0256136 0.19784063 2.3112499 1.5090404 1665.9849
3900 2.0554399 0.16475477 2.3129868 1.281966 1665.9849
4000 2.0845029 0.13253315 2.3282445 1.2142775 1665.9849
Loop time of 4.02238 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 3.74757 (93.1678)
Neigh time (%) = 0.00655437 (0.162947)
Comm time (%) = 0.0214994 (0.534494)
Outpt time (%) = 0.0341754 (0.849631)
Other time (%) = 0.212587 (5.2851)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 206 ave 206 max 206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1869 ave 1869 max 1869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1869
Ave neighs/atom = 4.6725
Neighbor list builds = 50
Dangerous builds = 0

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examples/ellipse/log.resquared.22Jan08.linux.4
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LAMMPS (22 Jan 2008)
# RESquared ellipsoids in LJ background fluid
units lj
atom_style ellipsoid
dimension 2
lattice sq 0.02
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
region box block 0 20 0 20 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 400 atoms
set group all type/fraction 2 0.1 95392
45 settings made for type/fraction
set group all quat/random 18238
400 settings made for quat/random
mass 1 1.0
mass 2 1.5
shape 1 1 1 1
shape 2 3 1 1
compute rot all temp/asphere
velocity all create 2.4 87287 loop geom
#pair_style gayberne 1.0 3.0 1.0 4.0
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
pair_style resquared 4.0
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
fix 2 all enforce2d
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 2.55985 Mbytes
Step rot E_pair TotEng Press Volume
0 2.1564825 0 2.391 0.04782 20000
100 1.838411 0 2.0383382 0.039613219 20582.404
200 2.1840926 0 2.4216127 0.046586295 20792.49
300 1.9277991 0 2.1374472 0.045558261 18766.715
400 2.1319531 -2.8942919e-05 2.363774 0.067309702 14046.61
500 2.0159993 0.025003198 2.192142 0.12365516 8758.5309
600 2.0502951 0.082711121 2.1869989 0.2914997 4953.8346
700 2.1346857 0.19349894 2.4259271 0.83641851 2850.8843
800 1.7500542 0.31713085 2.1311843 1.7957167 1886.6112
900 1.7954476 0.2020433 2.0534119 1.5200892 1555.0105
1000 1.9617502 0.11559302 2.1882642 1.2192863 1547.216
1100 2.029642 0.11732822 2.28763 1.0329822 1776.5022
1200 1.932547 0.055745664 2.0771327 0.56592224 2220.4328
1300 2.1273555 0.022049267 2.2406619 0.39671812 2776.2006
1400 1.9348031 0.041576451 2.0680195 0.34763372 3284.7889
1500 2.145937 0.05819306 2.2958826 0.39414678 3503.5721
1600 1.925752 0.13306059 2.1690861 0.54488654 3303.1224
1700 2.1312499 0.14010948 2.3616269 0.69736084 2818.368
1800 1.9625036 0.1767238 2.2308375 0.96298372 2310.965
1900 1.9411448 0.23022702 2.301414 1.3620231 1895.482
2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849
Loop time of 1.70624 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.53287 (31.2306)
Neigh time (%) = 0.00461602 (0.270537)
Comm time (%) = 0.702465 (41.1703)
Outpt time (%) = 0.0564025 (3.30566)
Other time (%) = 0.40989 (24.0229)
Nlocal: 100 ave 103 max 98 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 118.25 ave 121 max 114 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 474 ave 509 max 460 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Total # of neighbors = 1896
Ave neighs/atom = 4.74
Neighbor list builds = 152
Dangerous builds = 77
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.56054 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.989287 0.23799274 2.3113674 1.6330055 1665.9849
2100 2.0653748 0.15379429 2.3138055 1.2692328 1665.9849
2200 2.0296751 0.19333047 2.3431266 1.4194185 1665.9849
2300 2.031445 0.19134884 2.3346008 1.4455022 1665.9849
2400 2.0416873 0.17998527 2.3055585 1.3819478 1665.9849
2500 1.9732771 0.25585123 2.3498283 1.7058898 1665.9849
2600 2.0186547 0.2054707 2.2994266 1.5413428 1665.9849
2700 2.0300352 0.19285781 2.2682949 1.384344 1665.9849
2800 2.0258032 0.19746848 2.3003298 1.4218563 1665.9849
2900 2.0506396 0.16996525 2.3131178 1.3967855 1665.9849
3000 1.9768248 0.25182299 2.3267824 1.6698709 1665.9849
3100 2.0005068 0.22563005 2.286884 1.5407669 1665.9849
3200 2.0309161 0.19193653 2.3082598 1.4597915 1665.9849
3300 2.0483373 0.1725101 2.3200665 1.3675732 1665.9849
3400 2.0019136 0.22425249 2.3467007 1.6025191 1665.9849
3500 2.0060157 0.21959893 2.3235339 1.5824949 1665.9849
3600 2.0000689 0.22587176 2.3411757 1.5633105 1665.9849
3700 2.0292856 0.19371118 2.342629 1.4266405 1665.9849
3800 2.0255614 0.19789877 2.3112561 1.5093285 1665.9849
3900 2.0554045 0.16479373 2.3130089 1.2821629 1665.9849
4000 2.0844571 0.13258442 2.3284091 1.2146999 1665.9849
Loop time of 1.94966 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 1.01464 (52.0418)
Neigh time (%) = 0.00212574 (0.109032)
Comm time (%) = 0.695318 (35.6636)
Outpt time (%) = 0.0557072 (2.85728)
Other time (%) = 0.181869 (9.32825)
Nlocal: 100 ave 108 max 90 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Nghost: 122.25 ave 128 max 114 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 467.25 ave 524 max 403 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 1869
Ave neighs/atom = 4.6725
Neighbor list builds = 50
Dangerous builds = 0