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lammps/examples/USER/openmp/log.resquared-omp
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LAMMPS (5 Jun 2010-ICMS)
# 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
using 2 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 400 atoms
replicate 3 3 1
orthogonal box = (0 0 -3.53553) to (424.264 424.264 3.53553)
2 by 2 by 1 processor grid
using 2 OpenMP thread(s) per MPI task
3600 atoms
set group all type/fraction 2 0.1 95392
382 settings made for type/fraction
set group all quat/random 18238
3600 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
3218 atoms in group spheroid
variable dof equal count(spheroid)+2
compute_modify rot extra ${dof}
compute_modify rot extra 3220
velocity all create 2.4 87287 loop geom
pair_style resquared/omp 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
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 3220
# equilibrate to shrink box around dilute system
run 2000
Memory usage per processor = 0.646084 Mbytes
Step rot E_pair TotEng Press Volume
0 2.2790501 0 2.3993333 0.047986667 180000
100 1.7385816 0 1.83034 0.035611105 185032.85
200 2.282733 0 2.4032106 0.046625191 185555.45
300 1.8530281 0 1.9508268 0.042280727 166103.5
400 2.1731335 -2.313851e-05 2.2878035 0.066876969 123148.47
500 1.9622908 0.013947038 2.062494 0.11049722 76310.663
600 2.2320819 0.096431108 2.3728517 0.36222016 42644.861
700 1.9873469 0.20556294 2.223516 0.93855891 24703.93
800 1.8165136 0.26220013 2.0990306 1.5827057 16573.618
900 1.8299002 0.25806293 2.1237335 1.8655977 13758.691
1000 1.8351081 0.13940841 2.0148101 1.2225385 14032.478
1100 2.1247317 0.11504899 2.289491 1.0084271 16245.87
1200 1.8432012 0.058058132 1.9432553 0.56182309 20274.945
1300 2.1985149 0.060475478 2.308348 0.50255823 25219.717
1400 1.8696547 0.043856976 1.9539955 0.33881588 29868.856
1500 2.1967862 0.056048327 2.2904514 0.38726429 31654.09
1600 1.9327243 0.086323548 2.0502399 0.44956875 29641.855
1700 2.1264363 0.14158078 2.3040831 0.72123089 24907.377
1800 1.9553446 0.1849239 2.1725586 1.0088935 20087.467
1900 1.9424319 0.22364759 2.1986105 1.3999089 16638.711
2000 1.9616416 0.20906176 2.2108609 1.5036049 14943.246
Loop time of 3.03838 on 4 procs / 2 threads for 2000 steps with 3600 atoms
Pair time (%) = 2.10806 (69.3812)
Neigh time (%) = 0.0364012 (1.19805)
Comm time (%) = 0.214576 (7.0622)
Outpt time (%) = 0.000849783 (0.0279683)
Other time (%) = 0.678488 (22.3306)
Nlocal: 900 ave 911 max 890 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost: 304.75 ave 313 max 293 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 4285.25 ave 4377 max 4188 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 17141
Ave neighs/atom = 4.76139
Neighbor list builds = 187
Dangerous builds = 169
# run dynamics on dense system
unfix 1
fix 1 all nve/asphere
run 2000
Memory usage per processor = 2.28859 Mbytes
Step rot E_pair TotEng Press Volume
2000 1.9616416 0.20912322 2.2109223 1.5045763 14943.246
2100 2.0056739 0.16281345 2.1718707 1.2701622 14943.246
2200 1.9979805 0.17094563 2.1621065 1.3174229 14943.246
2300 1.998095 0.17079204 2.1687366 1.3097813 14943.246
2400 1.9972859 0.1716557 2.1500123 1.3085885 14943.246
2500 1.9717982 0.19848711 2.1626357 1.4428735 14943.246
2600 1.9888439 0.1805667 2.1649648 1.3461098 14943.246
2700 1.9830471 0.18667663 2.1695456 1.3888198 14943.246
2800 1.9844664 0.18516834 2.1550364 1.3766738 14943.246
2900 1.9947186 0.17439299 2.1578716 1.3206593 14943.246
3000 1.9831748 0.18658368 2.1615438 1.3886075 14943.246
3100 1.9808005 0.18904191 2.1618992 1.3833128 14943.246
3200 2.0012172 0.16753249 2.1766451 1.3045381 14943.246
3300 2.0086839 0.15959692 2.1616468 1.263515 14943.246
3400 1.9818926 0.18785047 2.1802166 1.3948393 14943.246
3500 1.9777336 0.19220855 2.1668541 1.4315126 14943.246
3600 2.0061526 0.16235145 2.1704547 1.2848861 14943.246
3700 1.9958569 0.17320418 2.1780734 1.3479256 14943.246
3800 1.9961701 0.172877 2.1610706 1.3390578 14943.246
3900 2.0072748 0.16116161 2.1710959 1.2708936 14943.246
4000 1.9933491 0.17585496 2.1714753 1.3335569 14943.246
Loop time of 4.81095 on 4 procs / 2 threads for 2000 steps with 3600 atoms
Pair time (%) = 4.05847 (84.3591)
Neigh time (%) = 0.0158862 (0.330211)
Comm time (%) = 0.421506 (8.76141)
Outpt time (%) = 0.00101018 (0.0209975)
Other time (%) = 0.314075 (6.52833)
Nlocal: 900 ave 908 max 893 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 303.5 ave 322 max 283 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 4192.25 ave 4306 max 4092 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 16769
Ave neighs/atom = 4.65806
Neighbor list builds = 59
Dangerous builds = 0
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