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156
examples/ellipse/log.ellipse.gayberne.10Sep10.linux.1
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LAMMPS (10 Sep 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 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 = 2.5914 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 1.30884 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 0.952548 (72.7779)
Neigh time (%) = 0.013696 (1.04642)
Comm time (%) = 0.0215304 (1.64499)
Outpt time (%) = 0.0359268 (2.74493)
Other time (%) = 0.285141 (21.7858)
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: 2841 ave 2841 max 2841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2841
Ave neighs/atom = 7.1025
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 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981978 1187.4615
2200 1.9674878 -3.1385619 -1.1467435 1.1720135 1187.4615
2300 2.0160349 -3.191283 -1.1652127 0.98222377 1187.4615
2400 2.1323062 -3.3152815 -1.1669961 0.76099917 1187.4615
2500 2.0866913 -3.2692051 -1.1766062 0.6797155 1187.4615
2600 2.0982812 -3.2774418 -1.1869912 0.90455134 1187.4615
2700 2.0482784 -3.2229462 -1.1928893 0.69425527 1187.4615
2800 1.9676346 -3.1400423 -1.1685862 0.75778835 1187.4615
2900 2.0421411 -3.2182329 -1.1866963 0.79381674 1187.4615
3000 2.1073559 -3.2869407 -1.2013055 0.18893562 1187.4615
3100 2.0468453 -3.2229404 -1.1821116 0.70458867 1187.4615
3200 2.1166879 -3.2985325 -1.159073 0.51919599 1187.4615
3300 2.1527585 -3.3389572 -1.180475 0.44970591 1187.4615
3400 2.0956211 -3.2784255 -1.1607036 0.75627973 1187.4615
3500 2.063738 -3.2448965 -1.1420635 0.78186246 1187.4615
3600 2.0246795 -3.2012507 -1.1667763 0.50966608 1187.4615
3700 2.0087852 -3.1823948 -1.1852897 0.29189471 1187.4615
3800 1.9295508 -3.0983748 -1.1907953 0.65381596 1187.4615
3900 2.0297463 -3.204339 -1.1739877 0.53012636 1187.4615
4000 2.0567192 -3.2312828 -1.1730419 0.80655975 1187.4615
Loop time of 1.45039 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.18757 (81.8791)
Neigh time (%) = 0.00844502 (0.582259)
Comm time (%) = 0.0234499 (1.6168)
Outpt time (%) = 0.0363569 (2.5067)
Other time (%) = 0.194572 (13.4151)
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: 2927 ave 2927 max 2927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2927
Ave neighs/atom = 7.3175
Neighbor list builds = 47
Dangerous builds = 0

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examples/ellipse/log.ellipse.gayberne.10Sep10.linux.4
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LAMMPS (10 Sep 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 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 = 2.55985 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 0.476776 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.238156 (49.9513)
Neigh time (%) = 0.00350028 (0.734157)
Comm time (%) = 0.0994155 (20.8516)
Outpt time (%) = 0.0352384 (7.39098)
Other time (%) = 0.100466 (21.0719)
Nlocal: 100 ave 113 max 79 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost: 139 ave 151 max 130 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 710.25 ave 872 max 487 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2841
Ave neighs/atom = 7.1025
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 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
2100 2.0350673 -3.2084761 -1.1823685 0.33981978 1187.4615
2200 1.9674878 -3.1385619 -1.1467435 1.1720135 1187.4615
2300 2.0160349 -3.191283 -1.1652126 0.98222386 1187.4615
2400 2.1323063 -3.3152815 -1.1669961 0.76099908 1187.4615
2500 2.0866911 -3.269205 -1.1766061 0.67971625 1187.4615
2600 2.0982809 -3.2774415 -1.1869913 0.90455071 1187.4615
2700 2.0482787 -3.2229465 -1.1928888 0.69426015 1187.4615
2800 1.9676347 -3.1400425 -1.1685847 0.75777776 1187.4615
2900 2.0421428 -3.2182336 -1.1866972 0.79380253 1187.4615
3000 2.1073761 -3.2869609 -1.2012929 0.18884178 1187.4615
3100 2.0468821 -3.2229817 -1.1821046 0.70463705 1187.4615
3200 2.1165741 -3.2984138 -1.1590941 0.51959913 1187.4615
3300 2.1521089 -3.3382737 -1.1802478 0.45166402 1187.4615
3400 2.0959885 -3.2788049 -1.1606673 0.75566585 1187.4615
3500 2.0631855 -3.2449254 -1.1408251 0.77918259 1187.4615
3600 2.0154969 -3.1915386 -1.1639525 0.51082244 1187.4615
3700 2.0119173 -3.1850271 -1.1905748 0.27307383 1187.4615
3800 1.8839806 -3.0490979 -1.1818156 0.85429563 1187.4615
3900 1.9905573 -3.1627154 -1.1658069 0.63888823 1187.4615
4000 1.9708292 -3.1384046 -1.1695619 0.86370151 1187.4615
Loop time of 0.544405 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.295343 (54.2506)
Neigh time (%) = 0.00209796 (0.385368)
Comm time (%) = 0.151207 (27.7748)
Outpt time (%) = 0.0353975 (6.50206)
Other time (%) = 0.0603593 (11.0872)
Nlocal: 100 ave 119 max 69 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost: 136.5 ave 148 max 129 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs: 726 ave 949 max 414 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 2904
Ave neighs/atom = 7.26
Neighbor list builds = 47
Dangerous builds = 0

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examples/ellipse/log.ellipse.resquared.10Sep10.linux.1
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LAMMPS (10 Sep 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 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 = 2.5914 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 2.36181 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 1.99958 (84.6631)
Neigh time (%) = 0.0145507 (0.616082)
Comm time (%) = 0.0157111 (0.665213)
Outpt time (%) = 0.036083 (1.52777)
Other time (%) = 0.295885 (12.5279)
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: 1892 ave 1892 max 1892 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1892
Ave neighs/atom = 4.73
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 1.9311181 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 1.3384025 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 1.9067873 0.19775135 2.0931298 1.4157492 1657.9242
3100 1.9114597 0.19296345 2.1126573 1.4113468 1657.9242
3200 1.9427388 0.1599852 2.0865326 1.3075166 1657.9242
3300 1.9111615 0.19317455 2.1216594 1.4309788 1657.9242
3400 1.9538375 0.14832989 2.1210137 1.2276227 1657.9242
3500 1.9244326 0.17929323 2.0825155 1.3186884 1657.9242
3600 1.951183 0.15107469 2.1197982 1.2271846 1657.9242
3700 1.9369664 0.16601778 2.0970274 1.2813101 1657.9242
3800 1.9418148 0.16093225 2.1231343 1.2354459 1657.9242
3900 1.9450286 0.15762132 2.1394728 1.2392901 1657.9242
4000 1.9350201 0.16818168 2.1142408 1.2676018 1657.9242
Loop time of 4.0957 on 1 procs for 2000 steps with 400 atoms
Pair time (%) = 3.82509 (93.393)
Neigh time (%) = 0.00697565 (0.170317)
Comm time (%) = 0.0216868 (0.529502)
Outpt time (%) = 0.0359302 (0.877266)
Other time (%) = 0.206012 (5.02995)
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 (10 Sep 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 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 = 2.55985 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 0.740994 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.49816 (67.2287)
Neigh time (%) = 0.00372899 (0.503241)
Comm time (%) = 0.0982414 (13.2581)
Outpt time (%) = 0.0351989 (4.75023)
Other time (%) = 0.105664 (14.2598)
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 ave 500 max 456 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Total # of neighbors = 1892
Ave neighs/atom = 4.73
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 1.9311181 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 0.19775133 2.0931298 1.4157491 1657.9242
3100 1.9114597 0.19296344 2.1126573 1.4113467 1657.9242
3200 1.9427389 0.15998514 2.0865326 1.3075162 1657.9242
3300 1.9111611 0.19317498 2.1216594 1.4309808 1657.9242
3400 1.9538376 0.14832978 2.1210136 1.2276218 1657.9242
3500 1.9244325 0.17929335 2.0825156 1.3186896 1657.9242
3600 1.9511821 0.15107571 2.1197986 1.22719 1657.9242
3700 1.9369697 0.16601425 2.0970268 1.2812926 1657.9242
3800 1.9418102 0.16093712 2.1231344 1.2354661 1657.9242
3900 1.9450309 0.15761885 2.1394788 1.2392737 1657.9242
4000 1.9350163 0.1681857 2.1142313 1.2676157 1657.9242
Loop time of 1.19218 on 4 procs for 2000 steps with 400 atoms
Pair time (%) = 0.951021 (79.7717)
Neigh time (%) = 0.00177264 (0.148689)
Comm time (%) = 0.143989 (12.0778)
Outpt time (%) = 0.0352837 (2.9596)
Other time (%) = 0.0601116 (5.04217)
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