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lammps/examples/USER/openmp/log.colloid-omp
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LAMMPS (5 Jun 2010-ICMS)
# Big colloid particles and small LJ particles
units lj
atom_style atomic
dimension 2
lattice sq 0.01
Lattice spacing in x,y,z = 10 10 10
region box block 0 30 0 30 -0.5 0.5
create_box 2 box
Created orthogonal box = (0 0 -5) to (300 300 5)
2 by 2 by 1 processor grid
using 2 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 900 atoms
set group all type/fraction 2 0.96 23984
861 settings made for type/fraction
mass 1 9
mass 2 1
velocity all create 1.44 87287 loop geom
# multi neighbor and comm for efficiency
neighbor 1 multi
neigh_modify delay 0
communicate multi
# colloid potential
pair_style colloid/omp 12.5
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
fix 2 all enforce2d
thermo_style custom step temp epair etotal press vol
thermo 1000
timestep 0.005
run 50000
Memory usage per processor = 1.71885 Mbytes
Step Temp E_pair TotEng Press Volume
0 1.44 -4.4273068e-06 1.4383956 0.014383846 90000
1000 1.9558243 -0.0018980026 1.9517532 0.017861533 99161.514
2000 2.0600055 0.0047455071 2.0624621 0.02097357 96673.161
3000 2.1590488 0.027697478 2.1843474 0.033467986 68721.789
4000 2.1981666 -0.0015529366 2.1941712 0.049422456 42983.364
5000 2.1589163 -0.0042074804 2.15231 0.070461206 28725.307
6000 2.0982708 0.00985554 2.1057949 0.10115483 21580.604
7000 2.0699556 0.005148233 2.0728039 0.13178201 17776.126
8000 2.0512817 0.006397754 2.0554003 0.1415629 15462.238
9000 2.040588 0.0077651873 2.0460859 0.16561756 13825.626
10000 2.0317219 0.013217229 2.0426817 0.18076789 12523.029
11000 2.0536002 -0.010895643 2.0404228 0.18496561 11478.796
12000 2.0291774 0.0097055606 2.0366283 0.2114259 10609.887
13000 2.039024 0.00025322946 2.0370116 0.23272701 9859.2168
14000 2.0353522 -0.0036693739 2.0294214 0.23726657 9240.319
15000 2.0360908 -0.0032446711 2.0305839 0.26581115 8694.5604
16000 2.0269793 0.0068846947 2.0316118 0.29522322 8180.6028
17000 2.0366931 -0.0046518751 2.0297783 0.30760012 7720.5507
18000 2.0275838 -0.0048278433 2.0205031 0.3589683 7365.5648
19000 2.0208117 0.0060289285 2.0245953 0.40957258 7018.7284
20000 2.0244785 -0.0045321361 2.0176969 0.35643358 6762.1386
21000 2.009073 0.0095852642 2.016426 0.40379121 6535.7904
22000 2.0080645 0.015276103 2.0211094 0.45625214 6337.9007
23000 2.0225502 0.0036724263 2.0239753 0.41823474 6117.7587
24000 2.0121092 0.008080189 2.0179537 0.47288427 5945.4017
25000 2.0217824 0.0015971553 2.0211332 0.44162072 5760.9225
26000 2.0263261 -0.0092969436 2.0147777 0.49540449 5612.7306
27000 2.0059855 0.012126757 2.0158834 0.55352966 5479.3594
28000 2.0261846 -0.0044388722 2.0194944 0.50257906 5352.1704
29000 2.0219969 0.0033283182 2.0230786 0.56453439 5209.8294
30000 2.0113919 0.016573909 2.025731 0.62473595 5084.2359
31000 2.0255324 -0.0015545729 2.0217272 0.59089402 5003.3776
32000 2.0048043 0.015280054 2.0178568 0.65865187 4950.3296
33000 2.0111599 0.016601378 2.0255266 0.67909651 4840.2155
34000 2.0271506 -0.00094509372 2.0239531 0.59973573 4734.448
35000 2.0029511 0.023181052 2.0239067 0.68576079 4642.0654
36000 2.0380599 -0.016648503 2.0191469 0.6245774 4572.5673
37000 1.995034 0.031123332 2.0239406 0.70343562 4491.3685
38000 2.0232275 0.0050037415 2.0259832 0.7049586 4409.3558
39000 2.0199775 0.0051308968 2.022864 0.75290263 4352.3999
40000 1.9959482 0.027792893 2.0215233 0.7855923 4294.3827
41000 2.0007975 0.019546903 2.0181213 0.83135929 4234.8281
42000 2.0129068 0.012916182 2.0235864 0.83978209 4210.6078
43000 2.0520916 -0.019042706 2.0307688 0.72195831 4151.8207
44000 1.9958947 0.034939635 2.0286167 0.88820487 4071.396
45000 2.0099875 0.018945054 2.0266992 0.95249799 4054.0975
46000 1.9972579 0.041055277 2.036094 0.90840212 3997.5961
47000 2.0163452 0.020691522 2.0347963 0.86129988 3929.0788
48000 2.0058236 0.029762354 2.0333573 0.96395469 3870.2688
49000 1.9937041 0.036566595 2.0280554 0.98936484 3809.5393
50000 2.0116651 0.017623096 2.027053 1.0237781 3785.9982
Loop time of 4.36407 on 4 procs / 2 threads for 50000 steps with 900 atoms
Pair time (%) = 1.57254 (36.0337)
Neigh time (%) = 0.37452 (8.5819)
Comm time (%) = 1.01431 (23.2423)
Outpt time (%) = 0.00106686 (0.0244465)
Other time (%) = 1.40164 (32.1176)
Nlocal: 225 ave 237 max 215 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 297.5 ave 306 max 291 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 1484.25 ave 1562 max 1420 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 5937
Ave neighs/atom = 6.59667
Neighbor list builds = 2775
Dangerous builds = 0
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