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sjplimp
2011-03-26 23:02:38 +00:00
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LAMMPS (27 Mar 2011)
# 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 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 = 3.06749 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 0.73157369 1191.4876
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
Loop time of 1.28801 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.936182 (72.6843)
Neigh time (%) = 0.0181944 (1.4126)
Comm time (%) = 0.0219097 (1.70105)
Outpt time (%) = 0.0356205 (2.76554)
Other time (%) = 0.276105 (21.4365)
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 = 3.0695 Mbytes
Step rot E_pair TotEng Press Volume
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615
2200 1.9674878 -3.1385619 -1.1467435 1.1720134 1187.4615
2300 2.0160349 -3.191283 -1.1652127 0.98222378 1187.4615
2400 2.1323063 -3.3152815 -1.1669961 0.7609986 1187.4615
2500 2.0866911 -3.269205 -1.1766061 0.67971558 1187.4615
2600 2.0982823 -3.277443 -1.1869915 0.90454873 1187.4615
2700 2.0482785 -3.2229463 -1.1928887 0.69425526 1187.4615
2800 1.9676368 -3.1400446 -1.1685879 0.75779083 1187.4615
2900 2.0421383 -3.2182299 -1.1866946 0.7937753 1187.4615
3000 2.1073889 -3.2869759 -1.2013081 0.18890292 1187.4615
3100 2.0467451 -3.2228328 -1.1821281 0.70497485 1187.4615
3200 2.1166717 -3.2985096 -1.1590407 0.51905745 1187.4615
3300 2.1526773 -3.3388713 -1.1806099 0.4510048 1187.4615
3400 2.0962387 -3.2790768 -1.1607666 0.7517609 1187.4615
3500 2.0602553 -3.2409952 -1.1416561 0.79266623 1187.4615
3600 2.0251393 -3.2024628 -1.1698576 0.51604302 1187.4615
3700 2.0147428 -3.1885349 -1.1821832 0.26661154 1187.4615
3800 1.9640896 -3.1344959 -1.1907397 0.52870297 1187.4615
3900 2.042533 -3.2187558 -1.1810341 0.71118836 1187.4615
4000 2.0882357 -3.2628943 -1.18488 0.69781619 1187.4615
Loop time of 1.42811 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.16699 (81.7159)
Neigh time (%) = 0.00850844 (0.595783)
Comm time (%) = 0.0236228 (1.65413)
Outpt time (%) = 0.0354347 (2.48123)
Other time (%) = 0.193552 (13.553)
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 222 ave 222 max 222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2912 ave 2912 max 2912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2912
Ave neighs/atom = 7.28
Neighbor list builds = 47
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# 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 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 = 3.05653 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 0.73157369 1191.4876
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
Loop time of 0.471032 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.233772 (49.6298)
Neigh time (%) = 0.0046134 (0.979424)
Comm time (%) = 0.0967541 (20.5409)
Outpt time (%) = 0.0360661 (7.65683)
Other time (%) = 0.0998262 (21.1931)
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 = 3.05737 Mbytes
Step rot E_pair TotEng Press Volume
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615
2200 1.9674878 -3.1385618 -1.1467435 1.1720135 1187.4615
2300 2.0160348 -3.1912829 -1.1652126 0.98222401 1187.4615
2400 2.1323062 -3.3152814 -1.1669962 0.7609989 1187.4615
2500 2.0866913 -3.2692051 -1.1766059 0.67971628 1187.4615
2600 2.0982825 -3.2774432 -1.1869919 0.90454622 1187.4615
2700 2.0482776 -3.2229453 -1.192888 0.69426696 1187.4615
2800 1.9676403 -3.1400511 -1.1685935 0.75777885 1187.4615
2900 2.0421568 -3.2182511 -1.1867014 0.79371143 1187.4615
3000 2.1074324 -3.2870215 -1.201353 0.18881974 1187.4615
3100 2.0468246 -3.2229216 -1.1821138 0.70504941 1187.4615
3200 2.1169492 -3.2986856 -1.1589351 0.51871921 1187.4615
3300 2.1536413 -3.3397682 -1.180639 0.44887653 1187.4615
3400 2.0978165 -3.280631 -1.1610415 0.75128792 1187.4615
3500 2.0587882 -3.2398235 -1.1433609 0.80394373 1187.4615
3600 2.0255166 -3.2025649 -1.1720208 0.54192507 1187.4615
3700 2.0154027 -3.1893307 -1.1657023 0.28402513 1187.4615
3800 1.9277814 -3.0960105 -1.1854881 0.77670745 1187.4615
3900 2.0112013 -3.1831546 -1.1850665 0.67676688 1187.4615
4000 2.0284348 -3.2011574 -1.1772834 0.41947147 1187.4615
Loop time of 0.539757 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.289897 (53.7087)
Neigh time (%) = 0.00209838 (0.388764)
Comm time (%) = 0.148968 (27.599)
Outpt time (%) = 0.0367653 (6.81144)
Other time (%) = 0.0620289 (11.492)
Nlocal: 100 ave 119 max 68 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 137.25 ave 151 max 128 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 735.25 ave 965 max 403 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 2941
Ave neighs/atom = 7.3525
Neighbor list builds = 46
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# 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 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 = 3.06749 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 2.35265 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.99574 (84.8295)
Neigh time (%) = 0.0173743 (0.738497)
Comm time (%) = 0.0161958 (0.688404)
Outpt time (%) = 0.0359209 (1.52682)
Other time (%) = 0.287418 (12.2168)
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 = 3.0695 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 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
2700 1.9229729 0.18066636 2.1170012 1.3384026 1657.9242
2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242
2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242
3000 1.9067873 0.19775138 2.0931298 1.4157493 1657.9242
3100 1.9114597 0.19296345 2.1126573 1.4113468 1657.9242
3200 1.9427389 0.15998512 2.0865326 1.3075164 1657.9242
3300 1.9111615 0.19317464 2.1216596 1.4309791 1657.9242
3400 1.9538373 0.14833011 2.1210138 1.2276235 1657.9242
3500 1.9244333 0.17929245 2.0825151 1.3186853 1657.9242
3600 1.9511827 0.151075 2.1197983 1.2271865 1657.9242
3700 1.9369709 0.16601302 2.0970219 1.281288 1657.9242
3800 1.9418076 0.16093985 2.1231367 1.2354776 1657.9242
3900 1.9450409 0.1576083 2.139479 1.239228 1657.9242
4000 1.935011 0.16819134 2.1142338 1.2676432 1657.9242
Loop time of 4.09014 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 3.82004 (93.3962)
Neigh time (%) = 0.00708961 (0.173334)
Comm time (%) = 0.0222418 (0.543791)
Outpt time (%) = 0.0359786 (0.879641)
Other time (%) = 0.204794 (5.00702)
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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LAMMPS (27 Mar 2011)
# 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 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 = 3.05653 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 0.739788 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.503251 (68.0264)
Neigh time (%) = 0.00446272 (0.603243)
Comm time (%) = 0.0924973 (12.5032)
Outpt time (%) = 0.0361266 (4.88337)
Other time (%) = 0.10345 (13.9837)
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 = 3.05737 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 1.2106283 1657.9242
2700 1.9229729 0.18066635 2.1170012 1.3384024 1657.9242
2800 1.9512215 0.15099707 2.0988078 1.2134332 1657.9242
2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242
3000 1.9067872 0.19775145 2.0931298 1.4157496 1657.9242
3100 1.9114596 0.19296351 2.1126573 1.4113471 1657.9242
3200 1.9427387 0.15998532 2.0865326 1.3075175 1657.9242
3300 1.9111617 0.19317443 2.1216596 1.4309782 1657.9242
3400 1.9538372 0.14833016 2.1210136 1.227624 1657.9242
3500 1.9244336 0.17929216 2.0825143 1.3186829 1657.9242
3600 1.9511833 0.15107439 2.1197975 1.2271826 1657.9242
3700 1.936968 0.16601605 2.0970224 1.281307 1657.9242
3800 1.9418139 0.16093313 2.1231352 1.2354467 1657.9242
3900 1.9450405 0.15760875 2.1394706 1.2392359 1657.9242
4000 1.9350206 0.16818121 2.1142436 1.2676066 1657.9242
Loop time of 1.18441 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.955088 (80.6381)
Neigh time (%) = 0.00181705 (0.153414)
Comm time (%) = 0.131738 (11.1227)
Outpt time (%) = 0.03601 (3.04033)
Other time (%) = 0.0597591 (5.04546)
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