forked from lijiext/lammps
121 lines
5.3 KiB
Groff
121 lines
5.3 KiB
Groff
LAMMPS (22 Jan 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 1.4375978 0.014375923 90000
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1000 1.7223464 0.00099729506 1.7204731 0.015431199 101039.13
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2000 1.9986619 0.00075906115 1.9960899 0.018607661 99018.745
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3000 2.1174664 0.0023215952 2.1162589 0.029169081 68947.872
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4000 2.0922515 0.0027117962 2.0914762 0.048247413 41709.954
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5000 2.0457094 -0.0017934811 2.0405064 0.069440615 27252.713
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6000 2.0094247 -0.0030357089 2.00304 0.095318361 20437.896
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7000 1.9787517 0.015727213 1.991181 0.12210082 16963.98
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8000 1.9983 0.0017433401 1.9967129 0.14165341 14903.677
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9000 1.9927888 0.013406349 2.0028739 0.17008104 13468.549
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10000 1.99929 0.011927067 2.0078849 0.18343491 12299.949
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11000 2.0150846 0.00018121827 2.0119074 0.18478179 11314.797
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12000 2.0039613 0.0083020972 2.0089234 0.22215222 10404.632
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13000 2.0089431 0.00048942212 2.0060843 0.2159184 9598.2333
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14000 1.9642202 0.03348398 1.9944305 0.29178119 8913.182
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15000 1.9865717 0.028923917 2.0121846 0.29202685 8385.9226
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16000 1.9824603 0.021603392 2.0007596 0.35043111 7979.2443
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17000 2.0212495 0.0013151574 2.0191959 0.29445176 7613.1843
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18000 2.00735 0.016693347 2.0206977 0.35537739 7292.1647
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19000 1.9996379 0.025020058 2.0213252 0.35594894 6980.3692
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20000 1.99304 0.035528694 2.025247 0.39068018 6690.3555
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21000 1.9996323 0.017458241 2.0137578 0.39735127 6497.3837
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22000 1.9949617 0.028866687 2.0205034 0.40527844 6223.7318
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23000 2.0109325 0.017646321 2.0252272 0.4171507 5971.5878
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24000 2.0065992 0.020958573 2.0242135 0.44285242 5811.3038
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25000 2.0162034 0.013608049 2.0264511 0.44820753 5670.6039
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26000 2.0155947 0.021613098 2.0338484 0.50646486 5560.9474
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27000 1.9867282 0.061035788 2.0444527 0.52834033 5416.229
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28000 2.0182277 0.027696843 2.0425608 0.50068529 5248.3423
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29000 1.9969804 0.025362049 2.0190142 0.62372967 5114.3052
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30000 1.9919721 0.031513314 2.0201654 0.58566807 5040.2167
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31000 1.9717581 0.065297706 2.0337695 0.58587707 4925.982
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32000 2.0031236 0.027941441 2.0277265 0.63718249 4800.1641
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33000 2.009939 0.035745131 2.0423342 0.5565546 4716.8179
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34000 2.0133737 0.032514079 2.0425322 0.59840543 4661.2112
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35000 1.9946613 0.050844465 2.0421813 0.75006325 4544.451
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36000 2.013397 0.0397056 2.0497469 0.65849841 4483.7497
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37000 2.0006181 0.037963997 2.0352477 0.77598608 4414.6609
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38000 1.9575408 0.06996425 2.0242425 0.86318741 4362.8063
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39000 1.9858721 0.064218347 2.0467806 0.72824697 4313.8724
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40000 2.0033244 0.046949963 2.0469355 0.71735138 4210.7464
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41000 1.9841673 0.05811834 2.0389787 0.77792196 4140.5996
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42000 2.0176912 0.035140169 2.0494686 0.72179939 4106.7454
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43000 1.9910197 0.055696348 2.0433977 0.78813392 4042.2245
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44000 1.9684218 0.090017002 2.0551581 0.89775094 3964.1659
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45000 1.9934298 0.063845821 2.0539532 0.87564355 3943.1864
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46000 2.0098408 0.043671419 2.0501625 0.9380022 3914.699
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47000 2.0085323 0.055757448 2.0609422 0.83280289 3838.9374
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48000 1.9935643 0.064908847 2.0551505 0.9287581 3822.0687
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49000 2.0102242 0.045686005 2.0525598 0.92639038 3796.1209
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50000 1.9866234 0.069280947 2.0525933 0.98907678 3713.7478
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Loop time of 36.2457 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.46031 (6.78788)
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Neigh time (%) = 0.449679 (1.24064)
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Comm time (%) = 19.0279 (52.4971)
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Outpt time (%) = 0.376391 (1.03844)
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Other time (%) = 13.9313 (38.4359)
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Nlocal: 225 ave 253 max 182 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 297.5 ave 310 max 275 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 1518.5 ave 1657 max 1246 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Total # of neighbors = 6074
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Ave neighs/atom = 6.74889
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Neighbor list builds = 2768
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Dangerous builds = 0
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