forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (21 May 2008)
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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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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 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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
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fix 2 all enforce2d
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dump 1 all atom 200 dump.colloid
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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 = 1.72729 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
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1000 1.7223559 0.00098929183 1.7214314 0.015437595 101049.21
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2000 1.9986757 0.00075885378 1.9972138 0.018605636 99044.305
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3000 2.117844 0.0022972154 2.1177881 0.0290761 68969.85
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4000 2.0898816 0.0057833635 2.0933428 0.047715809 41724.713
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5000 2.0439342 4.9493696e-05 2.0417126 0.068595137 27281.204
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6000 2.0064128 0.0044188137 2.0086023 0.099926529 20425.195
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7000 2.009238 0.00046917886 2.0074747 0.11213609 16950.59
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8000 1.9949838 0.0052143802 1.9979815 0.1425616 14958.04
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9000 2.0011383 0.0069562003 2.005871 0.14834553 13504.001
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10000 1.979696 0.02095102 1.9984473 0.19710313 12322.476
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11000 1.9924355 0.020996961 2.0112186 0.19380381 11317.61
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12000 2.0174806 0.0045044349 2.0197434 0.19561004 10406.802
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13000 2.0141962 0.012098292 2.0240564 0.23000265 9574.4324
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14000 2.0117821 0.011995258 2.0215421 0.24369426 8941.3844
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15000 2.0145336 0.0075091224 2.0198044 0.27014029 8427.7465
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16000 1.9951071 0.016297672 2.009188 0.29810761 8032.5886
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17000 1.9873425 0.017851879 2.0029862 0.37277713 7672.305
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18000 2.0113338 0.011550523 2.0206495 0.31040003 7349.9335
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19000 2.0042474 0.021677746 2.0236982 0.34923741 7038.9595
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20000 2.0132671 0.01770125 2.0287314 0.34219638 6788.2687
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21000 1.9990052 0.025514077 2.0222981 0.41034791 6511.8494
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22000 1.9920265 0.034234411 2.0240476 0.447435 6265.757
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23000 1.9785405 0.033612536 2.0099547 0.48855923 6083.2627
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24000 2.0072694 0.020012143 2.0250513 0.42997092 5921.4392
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25000 1.9999409 0.025903294 2.023622 0.48047026 5734.6208
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26000 1.9957819 0.025572875 2.0191372 0.51207606 5567.496
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27000 2.0045855 0.021594009 2.0239522 0.55039179 5429.0002
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28000 2.0095018 0.031277686 2.0385467 0.53154624 5292.7192
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29000 1.9973043 0.031158435 2.0262435 0.66732668 5135.6507
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30000 2.0052408 0.043659151 2.0466719 0.54053464 5006.0454
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31000 2.0054687 0.028869471 2.0321099 0.6486529 4917.9379
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32000 2.0014648 0.039097706 2.0383386 0.63590098 4830.9602
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33000 2.0109706 0.027207161 2.0359434 0.62127582 4737.6015
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34000 1.9926472 0.053463886 2.043897 0.70086128 4628.5249
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35000 2.0042786 0.043819947 2.0458716 0.70552776 4561.5216
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36000 2.0055993 0.032340095 2.035711 0.7089785 4483.1738
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37000 1.9884127 0.059230504 2.0454339 0.81716796 4421.5811
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38000 2.0051674 0.045925715 2.0488651 0.7107607 4384.2193
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39000 1.985589 0.050501548 2.0338844 0.85566246 4298.1153
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40000 1.9893789 0.06330525 2.0504737 0.80004664 4229.6943
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41000 2.0113301 0.036227311 2.0453226 0.87163382 4148.2176
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42000 1.9889787 0.05762879 2.0443975 0.76189797 4150.7988
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43000 2.0165757 0.042412435 2.0567475 0.7515161 4110.7711
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44000 2.0115095 0.047339399 2.0566139 0.80198372 4004.5573
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45000 2.0097681 0.061366139 2.0689011 0.84636277 3915.4567
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46000 1.9952706 0.065316805 2.0583704 0.84815375 3888.9886
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47000 2.0295555 0.04141762 2.0687181 0.85366092 3877.8183
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48000 2.0043454 0.064491592 2.0666099 0.93867902 3831.6649
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49000 1.995415 0.078541445 2.0717394 0.86534452 3757.6528
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50000 2.0184848 0.052970859 2.0692129 1.1246952 3732.4184
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Loop time of 30.607 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.29298 (7.49168)
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Neigh time (%) = 0.420455 (1.37372)
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Comm time (%) = 15.7757 (51.5429)
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Outpt time (%) = 0.357466 (1.16792)
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Other time (%) = 11.7603 (38.4238)
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Nlocal: 225 ave 243 max 213 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Nghost: 321.5 ave 334 max 315 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Neighs: 1507.5 ave 1590 max 1436 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Total # of neighbors = 6030
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Ave neighs/atom = 6.7
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Neighbor list builds = 2800
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Dangerous builds = 0
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