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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4711 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-06 19:26:20 +00:00
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156
examples/ellipse/log.ellipse.gayberne.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# 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
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
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 id type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id 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
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# 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 0.80808749 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.24378 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.937422 (75.3688)
Neigh time (%) = 0.0133233 (1.0712)
Comm time (%) = 0.0221403 (1.78008)
Outpt time (%) = 0.0358324 (2.88093)
Other time (%) = 0.235062 (18.899)
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 0.79402849 1176.9149
2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
2500 2.0355465 -3.2470842 -1.2102204 0.72578419 1176.9149
2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
2700 2.0456156 -3.2583554 -1.1779378 0.59980964 1176.9149
2800 2.042507 -3.2552516 -1.1892994 0.70080558 1176.9149
2900 1.9846448 -3.194309 -1.2115481 0.66454072 1176.9149
3000 1.9581275 -3.1653416 -1.1986866 0.50978953 1176.9149
3100 1.9857511 -3.1963842 -1.2561279 0.37822548 1176.9149
3200 2.0078476 -3.2179802 -1.2236725 0.48253156 1176.9149
3300 1.9795469 -3.1906488 -1.2047169 0.59646213 1176.9149
3400 2.0438507 -3.2594545 -1.2261653 0.28802035 1176.9149
3500 1.9983349 -3.2112043 -1.1856717 0.64025893 1176.9149
3600 2.0657958 -3.2835288 -1.1708165 0.59150336 1176.9149
3700 1.9785358 -3.1906399 -1.198249 0.89417762 1176.9149
3800 1.9906752 -3.2014137 -1.1999425 0.51940807 1176.9149
3900 2.1230772 -3.3444696 -1.2071896 0.47210296 1176.9149
4000 2.1643492 -3.3899922 -1.2078937 0.5491702 1176.9149
Loop time of 1.40646 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.1426 (81.2394)
Neigh time (%) = 0.00829124 (0.589512)
Comm time (%) = 0.0248113 (1.76409)
Outpt time (%) = 0.0357735 (2.54352)
Other time (%) = 0.194983 (13.8634)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 228 ave 228 max 228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2984 ave 2984 max 2984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2984
Ave neighs/atom = 7.46
Neighbor list builds = 48
Dangerous builds = 0

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examples/ellipse/log.ellipse.gayberne.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
# 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
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
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 id type x y z quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id 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
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# 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 0.8080875 1190.9616
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
Loop time of 1.37749 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.2726 (19.7896)
Neigh time (%) = 0.00431758 (0.313437)
Comm time (%) = 0.643967 (46.7491)
Outpt time (%) = 0.0542578 (3.93887)
Other time (%) = 0.402352 (29.209)
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 1.1030872 1176.9149
2100 1.9786552 -3.1838438 -1.1881672 0.49856375 1176.9149
2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149
2300 1.9986018 -3.2105474 -1.2230997 0.74682868 1176.9149
2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149
2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149
2600 2.054077 -3.2674087 -1.1840969 0.60224496 1176.9149
2700 2.0456164 -3.2583561 -1.1779364 0.59980311 1176.9149
2800 2.0425065 -3.2552521 -1.1893038 0.7008251 1176.9149
2900 1.9846668 -3.1943343 -1.211564 0.66439531 1176.9149
3000 1.9582134 -3.1654316 -1.1986856 0.50978652 1176.9149
3100 1.9857076 -3.1962192 -1.2559795 0.37864633 1176.9149
3200 2.0077828 -3.2180462 -1.2237553 0.48187014 1176.9149
3300 1.9808256 -3.1918947 -1.2043652 0.59486158 1176.9149
3400 2.0455326 -3.2612601 -1.2257918 0.28098354 1176.9149
3500 2.0052389 -3.2187557 -1.1867661 0.60799038 1176.9149
3600 2.0691829 -3.2869297 -1.1679508 0.61466287 1176.9149
3700 1.9950443 -3.2091792 -1.1954934 0.68545143 1176.9149
3800 2.0426109 -3.2560435 -1.1896804 0.44732132 1176.9149
3900 2.0970076 -3.3168088 -1.2292766 0.47405199 1176.9149
4000 2.0890394 -3.3081027 -1.2228885 0.77779053 1176.9149
Loop time of 1.28519 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.335828 (26.1307)
Neigh time (%) = 0.0026024 (0.202492)
Comm time (%) = 0.709967 (55.2423)
Outpt time (%) = 0.0546753 (4.25427)
Other time (%) = 0.182113 (14.1702)
Nlocal: 100 ave 121 max 70 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 145 ave 153 max 130 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 748.5 ave 976 max 415 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2994
Ave neighs/atom = 7.485
Neighbor list builds = 48
Dangerous builds = 0

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examples/ellipse/log.ellipse.resquared.15Jan10.linux.1
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LAMMPS (15 Jan 2010)
# 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
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
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 # id type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.resquared id 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
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# 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 2.31973 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 2.00801 (86.5624)
Neigh time (%) = 0.0140963 (0.607669)
Comm time (%) = 0.0165806 (0.714764)
Outpt time (%) = 0.0357938 (1.54302)
Other time (%) = 0.245245 (10.5721)
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 0.1941301 2.0711987 1.3442038 1658.4096
2800 1.9229156 0.18068074 2.0604436 1.3326935 1658.4096
2900 1.9390667 0.16374523 2.0849791 1.2648629 1658.4096
3000 1.8823323 0.22349204 2.0853271 1.5182106 1658.4096
3100 1.904216 0.20028068 2.0777595 1.3868716 1658.4096
3200 1.9189112 0.18492982 2.0694131 1.3303671 1658.4096
3300 1.8823023 0.22351465 2.0549802 1.569699 1658.4096
3400 1.9062111 0.19834548 2.0909028 1.452764 1658.4096
3500 1.9502999 0.15174971 2.0880306 1.2382643 1658.4096
3600 1.9785898 0.12200286 2.1051594 1.0976011 1658.4096
3700 1.8929662 0.21215612 2.0740516 1.4270687 1658.4096
3800 1.9312581 0.17171893 2.0694635 1.3048501 1658.4096
3900 1.9552568 0.14655904 2.09034 1.2083214 1658.4096
4000 1.9147099 0.18934973 2.104485 1.3672573 1658.4096
Loop time of 4.08906 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 3.81754 (93.3598)
Neigh time (%) = 0.00639486 (0.15639)
Comm time (%) = 0.0218513 (0.534384)
Outpt time (%) = 0.0360107 (0.880661)
Other time (%) = 0.207263 (5.06872)
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 (15 Jan 2010)
# 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
group spheroid type 1
355 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 357
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 # id type x y z quatw quati quatj quatk
dump 1 all custom 100 dump.ellipse.resquared id 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
compute_modify 1_temp extra ${dof}
compute_modify 1_temp extra 357
# 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 1.70035 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.540676 (31.7979)
Neigh time (%) = 0.0046522 (0.273602)
Comm time (%) = 0.689892 (40.5734)
Outpt time (%) = 0.0557656 (3.27965)
Other time (%) = 0.409368 (24.0755)
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 0.15513968 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 0.1941301 2.0711987 1.3442038 1658.4096
2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
3000 1.8823323 0.22349203 2.0853271 1.5182106 1658.4096
3100 1.904216 0.20028063 2.0777595 1.3868713 1658.4096
3200 1.9189112 0.1849298 2.069413 1.3303671 1658.4096
3300 1.8823024 0.22351457 2.0549802 1.5696984 1658.4096
3400 1.9062111 0.19834552 2.0909024 1.4527643 1658.4096
3500 1.9503001 0.15174952 2.0880305 1.2382624 1658.4096
3600 1.97859 0.1220026 2.105159 1.0976005 1658.4096
3700 1.8929668 0.21215553 2.0740512 1.4270656 1658.4096
3800 1.9312556 0.17172155 2.0694672 1.3048774 1658.4096
3900 1.955257 0.14655879 2.09034 1.2083291 1658.4096
4000 1.9147022 0.18935788 2.1044897 1.3672987 1658.4096
Loop time of 1.99419 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 1.01266 (50.7804)
Neigh time (%) = 0.00209349 (0.104979)
Comm time (%) = 0.736648 (36.9396)
Outpt time (%) = 0.0567903 (2.84778)
Other time (%) = 0.186003 (9.32721)
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