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163
examples/ellipse/log.ellipse.gayberne.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
# 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 MPI 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 type 1 mass 1.0
355 settings made for mass
set type 2 mass 1.5
45 settings made for mass
set type 1 shape 1 1 1
355 settings made for shape
set type 2 shape 3 1 1
45 settings made for shape
set group all quat/random 18238
400 settings made for quat/random
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
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
compute q all property/atom quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0
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
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 = 3.4108 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
300 1.8573283 0 1.9571597 0.04240689 18460.771
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
1900 1.8977855 -3.1905908 -1.2727444 0.7315737 1191.4876
2000 2.0794708 -3.253147 -1.2230906 0.49491309 1187.4615
Loop time of 0.725952 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.503768 (69.3941)
Neigh time (%) = 0.0126507 (1.74264)
Comm time (%) = 0.0136161 (1.87562)
Outpt time (%) = 0.000351191 (0.0483765)
Other time (%) = 0.195566 (26.9393)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 232 ave 232 max 232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2868 ave 2868 max 2868 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2868
Ave neighs/atom = 7.17
Neighbor list builds = 138
Dangerous builds = 80
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 3.42095 Mbytes
Step rot E_pair TotEng Press Volume
2000 2.0794708 -3.253147 -1.2230906 0.49491309 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981994 1187.4615
2200 1.9674878 -3.1385619 -1.1467435 1.1720132 1187.4615
2300 2.0160349 -3.191283 -1.1652127 0.98222377 1187.4615
2400 2.1323062 -3.3152814 -1.1669961 0.76099841 1187.4615
2500 2.0866909 -3.2692047 -1.1766063 0.67971438 1187.4615
2600 2.0982853 -3.2774461 -1.1869918 0.9045362 1187.4615
2700 2.0482743 -3.2229418 -1.1928883 0.69426343 1187.4615
2800 1.9676269 -3.1400321 -1.1685787 0.7578428 1187.4615
2900 2.0421127 -3.2182014 -1.1866875 0.79386471 1187.4615
3000 2.1074286 -3.2870176 -1.2012732 0.18871121 1187.4615
3100 2.0466481 -3.2227223 -1.1821678 0.70482646 1187.4615
3200 2.1159694 -3.2976371 -1.1588561 0.52105755 1187.4615
3300 2.150544 -3.3366154 -1.179448 0.45837229 1187.4615
3400 2.1035378 -3.2868896 -1.1614884 0.72339226 1187.4615
3500 2.0665964 -3.2481259 -1.1351878 0.77887358 1187.4615
3600 2.0079794 -3.183204 -1.1647668 0.49419048 1187.4615
3700 2.0028597 -3.1740178 -1.1738107 0.38011763 1187.4615
3800 1.9501131 -3.1191211 -1.1785414 0.77609881 1187.4615
3900 2.0648034 -3.2412864 -1.1750708 0.55412858 1187.4615
4000 2.0161932 -3.1865719 -1.1939133 0.6656145 1187.4615
Loop time of 0.763192 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.621734 (81.4649)
Neigh time (%) = 0.0058322 (0.764184)
Comm time (%) = 0.0142851 (1.87175)
Outpt time (%) = 0.000369549 (0.0484215)
Other time (%) = 0.120971 (15.8507)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 220 ave 220 max 220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2901 ave 2901 max 2901 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2901
Ave neighs/atom = 7.2525
Neighbor list builds = 47
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation

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examples/ellipse/log.ellipse.gayberne.1Feb14.linux.4
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LAMMPS (1 Feb 2014)
# 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 MPI 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 type 1 mass 1.0
355 settings made for mass
set type 2 mass 1.5
45 settings made for mass
set type 1 shape 1 1 1
355 settings made for shape
set type 2 shape 3 1 1
45 settings made for shape
set group all quat/random 18238
400 settings made for quat/random
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
neighbor 0.8 bin
thermo_style custom step c_rot epair etotal press vol
thermo 100
timestep 0.002
compute q all property/atom quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0
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
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 = 3.39986 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
300 1.8573283 0 1.9571597 0.04240689 18460.771
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
1800 2.1014782 -3.1254259 -1.0248797 0.9525477 1162.1817
1900 1.8977855 -3.1905908 -1.2727444 0.7315737 1191.4876
2000 2.0794708 -3.2531471 -1.2230906 0.49491309 1187.4615
Loop time of 0.247263 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.132236 (53.4797)
Neigh time (%) = 0.00340456 (1.3769)
Comm time (%) = 0.0404702 (16.3672)
Outpt time (%) = 0.000372708 (0.150733)
Other time (%) = 0.0707802 (28.6254)
Nlocal: 100 ave 113 max 79 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 139.75 ave 151 max 132 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 717 ave 880 max 487 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2868
Ave neighs/atom = 7.17
Neighbor list builds = 138
Dangerous builds = 80
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 3.4007 Mbytes
Step rot E_pair TotEng Press Volume
2000 2.0794708 -3.2531471 -1.2230906 0.49491309 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981993 1187.4615
2200 1.9674878 -3.1385619 -1.1467435 1.1720132 1187.4615
2300 2.0160349 -3.191283 -1.1652127 0.98222388 1187.4615
2400 2.1323062 -3.3152814 -1.1669961 0.76099822 1187.4615
2500 2.0866909 -3.2692048 -1.1766063 0.67971376 1187.4615
2600 2.098286 -3.2774469 -1.1869922 0.90453433 1187.4615
2700 2.0482737 -3.2229412 -1.1928882 0.69426669 1187.4615
2800 1.9676254 -3.1400305 -1.1685788 0.75785389 1187.4615
2900 2.0421207 -3.2182098 -1.1866861 0.79382733 1187.4615
3000 2.1074356 -3.2870234 -1.2012809 0.18867661 1187.4615
3100 2.0466079 -3.2226774 -1.1821925 0.7048821 1187.4615
3200 2.1158976 -3.2976855 -1.1589624 0.5209376 1187.4615
3300 2.1508115 -3.3368934 -1.1793489 0.45871464 1187.4615
3400 2.1046063 -3.2881336 -1.1615171 0.71895972 1187.4615
3500 2.066052 -3.2475413 -1.1359344 0.77760912 1187.4615
3600 2.0042504 -3.1791312 -1.1647191 0.50555439 1187.4615
3700 1.9888544 -3.1596354 -1.1679759 0.4059197 1187.4615
3800 1.9919683 -3.1636959 -1.1860197 0.70259722 1187.4615
3900 2.056542 -3.2325648 -1.1700712 0.43059703 1187.4615
4000 1.9958145 -3.1666798 -1.2556316 0.87469089 1187.4615
Loop time of 0.272762 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.159981 (58.6524)
Neigh time (%) = 0.00155282 (0.569295)
Comm time (%) = 0.0710112 (26.0341)
Outpt time (%) = 0.000505924 (0.185482)
Other time (%) = 0.0397106 (14.5587)
Nlocal: 100 ave 118 max 69 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost: 139 ave 156 max 130 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs: 729.75 ave 951 max 409 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 2919
Ave neighs/atom = 7.2975
Neighbor list builds = 47
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation

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examples/ellipse/log.ellipse.resquared.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
# 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 MPI 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 type 1 mass 1.0
355 settings made for mass
set type 2 mass 1.5
45 settings made for mass
set type 1 shape 1 1 1
355 settings made for shape
set type 2 shape 3 1 1
45 settings made for shape
set group all quat/random 18238
400 settings made for quat/random
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 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
compute q all property/atom quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0
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
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 = 3.4108 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
300 1.8573283 0 1.9571597 0.04240689 18460.771
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
Loop time of 1.42748 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.20681 (84.541)
Neigh time (%) = 0.0122275 (0.856581)
Comm time (%) = 0.0100107 (0.701285)
Outpt time (%) = 0.000345707 (0.024218)
Other time (%) = 0.198091 (13.8769)
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: 1886 ave 1886 max 1886 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1886
Ave neighs/atom = 4.715
Neighbor list builds = 179
Dangerous builds = 148
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 3.41282 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242
2600 1.9450942 0.15744768 2.0838764 1.2106282 1657.9242
2700 1.9229729 0.18066635 2.1170011 1.3384024 1657.9242
2800 1.9512215 0.15099705 2.0988077 1.2134331 1657.9242
2900 1.9211263 0.18279158 2.0994515 1.3620719 1657.9242
3000 1.9067872 0.19775144 2.0931298 1.4157496 1657.9242
3100 1.9114595 0.19296361 2.1126574 1.4113475 1657.9242
3200 1.9427389 0.15998511 2.0865325 1.3075162 1657.9242
3300 1.9111626 0.19317346 2.1216597 1.430974 1657.9242
3400 1.9538368 0.14833057 2.1210144 1.2276261 1657.9242
3500 1.9244329 0.17929291 2.0825169 1.3186835 1657.9242
3600 1.9511869 0.15107062 2.1197982 1.2271623 1657.9242
3700 1.9369647 0.16601964 2.0970193 1.2813174 1657.9242
3800 1.9418163 0.16093067 2.1231369 1.2354415 1657.9242
3900 1.9450511 0.15759761 2.1394612 1.2392 1657.9242
4000 1.9350034 0.1681995 2.1142685 1.2676915 1657.9242
Loop time of 2.43595 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 2.29204 (94.0923)
Neigh time (%) = 0.00481176 (0.197532)
Comm time (%) = 0.0134215 (0.550978)
Outpt time (%) = 0.000373363 (0.0153272)
Other time (%) = 0.125302 (5.14388)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 209 ave 209 max 209 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1903 ave 1903 max 1903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1903
Ave neighs/atom = 4.7575
Neighbor list builds = 49
Dangerous builds = 0

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examples/ellipse/log.ellipse.resquared.1Feb14.linux.4
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LAMMPS (1 Feb 2014)
# 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 MPI 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 type 1 mass 1.0
355 settings made for mass
set type 2 mass 1.5
45 settings made for mass
set type 1 shape 1 1 1
355 settings made for shape
set type 2 shape 3 1 1
45 settings made for shape
set group all quat/random 18238
400 settings made for quat/random
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 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
compute q all property/atom quatw quati quatj quatk
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0
#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5
#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0
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
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 = 3.39986 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
300 1.8573283 0 1.9571597 0.04240689 18460.771
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
Loop time of 0.435333 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.307563 (70.65)
Neigh time (%) = 0.00319058 (0.732905)
Comm time (%) = 0.0498152 (11.443)
Outpt time (%) = 0.00043124 (0.0990598)
Other time (%) = 0.0743331 (17.075)
Nlocal: 100 ave 109 max 96 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost: 116 ave 120 max 109 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 471.5 ave 499 max 455 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 1886
Ave neighs/atom = 4.715
Neighbor list builds = 179
Dangerous builds = 148
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 3.4007 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
2500 1.8892245 0.21635014 2.1016576 1.5081781 1657.9242
2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
2700 1.9229729 0.18066636 2.1170012 1.3384025 1657.9242
2800 1.9512215 0.15099706 2.0988077 1.2134331 1657.9242
2900 1.9211263 0.18279161 2.0994515 1.362072 1657.9242
3000 1.9067874 0.19775131 2.0931298 1.415749 1657.9242
3100 1.9114597 0.1929634 2.1126573 1.4113467 1657.9242
3200 1.9427391 0.15998497 2.0865325 1.3075156 1657.9242
3300 1.9111628 0.19317321 2.1216596 1.4309722 1657.9242
3400 1.9538367 0.14833072 2.1210148 1.2276275 1657.9242
3500 1.9244321 0.17929374 2.0825174 1.3186878 1657.9242
3600 1.9511866 0.15107093 2.1197989 1.2271649 1657.9242
3700 1.9369592 0.16602536 2.0970215 1.2813456 1657.9242
3800 1.9418194 0.16092741 2.1231381 1.2354327 1657.9242
3900 1.9450474 0.15760145 2.1394611 1.2392217 1657.9242
4000 1.9350001 0.16820285 2.114271 1.2677094 1657.9242
Loop time of 0.68978 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.582906 (84.5062)
Neigh time (%) = 0.0012635 (0.183174)
Comm time (%) = 0.0669423 (9.70488)
Outpt time (%) = 0.000495672 (0.0718595)
Other time (%) = 0.0381718 (5.53392)
Nlocal: 100 ave 107 max 97 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 117.5 ave 121 max 115 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 475.75 ave 511 max 446 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 1903
Ave neighs/atom = 4.7575
Neighbor list builds = 49
Dangerous builds = 0