forked from lijiext/lammps
147 lines
6.4 KiB
Groff
147 lines
6.4 KiB
Groff
LAMMPS (15 Feb 2016)
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# Big colloid particles and small LJ particles
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units lj
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atom_style sphere
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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 MPI 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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set type 1 mass 9
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39 settings made for mass
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set type 2 mass 1
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861 settings made for mass
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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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comm_modify mode 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 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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#dump 1 all atom 1000 dump.colloid
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#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5
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#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5
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#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5
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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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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 13.5
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ghost atom cutoff = 13.5
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binsize = 1.75 -> bins = 172 172 6
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Memory usage per processor = 3.76692 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 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011
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2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014
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3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78
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4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579
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5000 2.1407629 0.016107891 2.1544922 0.076141723 28576.1
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6000 2.1131348 0.00051000844 2.1112968 0.095061489 21598.174
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7000 2.0735911 0.011894403 2.0831815 0.11729552 17864.933
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8000 2.0619661 0.0060168177 2.0656919 0.1295732 15547.781
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9000 2.0595354 0.0024157411 2.0596627 0.14657861 13836.694
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10000 2.0425447 0.018278949 2.0585541 0.1740235 12474.354
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11000 2.0460068 0.012079252 2.0558127 0.19227728 11392.874
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12000 2.0372027 0.019110617 2.0540498 0.21648482 10523.896
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13000 2.0416804 0.015790699 2.0552026 0.24604625 9785.1314
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14000 2.0466943 0.0064454505 2.0508656 0.22777839 9165.8411
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15000 2.0436536 0.015576669 2.0569595 0.28266826 8582.5053
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16000 2.0335541 0.01998798 2.0512825 0.2894612 8114.5044
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17000 2.0109406 0.039132968 2.0478392 0.34665262 7758.9312
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18000 2.016964 0.038362354 2.0530852 0.37108874 7399.6774
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19000 2.0399584 0.012731426 2.0504232 0.32979629 7081.8066
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20000 2.0260154 0.027880228 2.0516445 0.36371005 6812.6037
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21000 2.0321966 0.023814364 2.053753 0.36376888 6556.4552
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22000 1.9850947 0.072749763 2.0556388 0.52542507 6293.5003
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23000 2.0360536 0.02395391 2.0577452 0.42540507 6061.6557
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24000 2.0237181 0.032711377 2.0541809 0.43998497 5883.2886
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25000 2.0145711 0.042376354 2.0547091 0.54706192 5715.4423
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26000 2.00533 0.049986982 2.0530888 0.55453953 5564.0132
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27000 2.0266398 0.035044901 2.0594329 0.51842026 5431.0259
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28000 2.0321757 0.029913711 2.0598314 0.49663872 5305.2909
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29000 1.9964359 0.066498777 2.0607164 0.56461185 5174.9947
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30000 1.982908 0.082624709 2.0633294 0.65815484 5046.1903
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31000 2.0141773 0.049027808 2.0609671 0.58512256 4980.1474
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32000 1.9938427 0.076695158 2.0683225 0.64309333 4844.0907
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33000 2.012869 0.054851302 2.0654838 0.63073652 4749.9868
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34000 1.9867827 0.083467738 2.0680429 0.7840696 4656.3038
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35000 2.0013706 0.067630614 2.0667775 0.72991936 4566.7052
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36000 2.0106349 0.063148106 2.071549 0.73927159 4495.7351
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37000 2.0245299 0.053399546 2.07568 0.7189467 4423.018
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38000 2.0133929 0.062427506 2.0735833 0.74002573 4351.9277
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39000 1.9874796 0.088021324 2.0732926 0.79349127 4293.1815
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40000 2.0240342 0.057908137 2.0796935 0.75182186 4235.9306
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41000 1.9973584 0.077969812 2.0731089 0.83868109 4218.8397
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42000 2.0034131 0.079826384 2.0810134 0.78010078 4179.2254
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43000 2.0438594 0.047617472 2.0892059 0.77402823 4089.0577
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44000 2.021871 0.066506327 2.0861308 0.82593265 3999.9932
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45000 2.0052391 0.07876379 2.0817748 0.84100298 3958.8163
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46000 2.0163501 0.073621087 2.0877308 0.8621767 3920.4982
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47000 2.020619 0.067706551 2.0860804 0.92651509 3885.827
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48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155
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49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901
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50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105
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Loop time of 3.62754 on 4 procs for 50000 steps with 900 atoms
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Performance: 5954453.961 tau/day, 13783.458 timesteps/s
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99.4% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.0162 | 1.0554 | 1.0927 | 2.9 | 29.09
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Neigh | 0.33396 | 0.34264 | 0.35093 | 1.0 | 9.45
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Comm | 0.73343 | 0.79932 | 0.87689 | 5.7 | 22.03
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Output | 0.00097108 | 0.0010269 | 0.0011532 | 0.2 | 0.03
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Modify | 1.1624 | 1.1976 | 1.2436 | 3.2 | 33.01
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Other | | 0.2316 | | | 6.38
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Nlocal: 225 ave 234 max 208 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Nghost: 305.25 ave 313 max 299 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Neighs: 1501.75 ave 1627 max 1408 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Total # of neighbors = 6007
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Ave neighs/atom = 6.67444
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Neighbor list builds = 3071
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:03
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