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