forked from lijiext/lammps
154 lines
6.7 KiB
Groff
154 lines
6.7 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 900 atoms
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Time spent = 0.000598431 secs
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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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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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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair colloid, perpetual
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attributes: half, newton on
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pair build: half/multi/newton
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stencil: half/multi/2d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 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 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161
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2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439
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3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31
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4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657
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5000 2.1541368 0.0068842503 2.1586276 0.07471981 28571.492
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6000 2.1113173 0.0024196693 2.1113911 0.091799816 21611.61
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7000 2.0788416 0.0060975475 2.0826293 0.11638141 17868.699
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8000 2.0587325 0.011431711 2.0678767 0.136977 15515.134
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9000 2.0608274 0.00084150047 2.0593791 0.1448357 13890.944
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10000 2.0446145 0.016230031 2.0585728 0.17785946 12557.927
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11000 2.0481772 0.008961682 2.0548631 0.1925805 11482.879
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12000 2.0536702 0.0065675004 2.0579558 0.19987216 10543.356
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13000 2.0483659 0.0071445135 2.0532344 0.22867229 9777.939
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14000 2.0334727 0.020440289 2.0516536 0.25700656 9138.0619
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15000 2.0221794 0.032212195 2.0521448 0.28477019 8585.7952
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16000 2.029058 0.024040298 2.0508438 0.28585812 8095.1269
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17000 2.0270567 0.025118634 2.049923 0.30905216 7689.7819
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18000 2.0123899 0.037421737 2.0475757 0.3636938 7364.3469
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19000 2.019082 0.032220518 2.0490591 0.35887838 7063.0831
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20000 2.0383387 0.013928928 2.0500028 0.35029696 6810.6189
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21000 2.0113975 0.039874446 2.0490371 0.41652382 6555.842
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22000 2.0292399 0.029463117 2.0564483 0.40823941 6292.2335
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23000 2.0271279 0.033537888 2.0584134 0.4359853 6051.2547
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24000 2.0075928 0.044388917 2.0497511 0.46590892 5890.69
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25000 2.0345451 0.017490239 2.0497748 0.44508598 5798.4911
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26000 1.9933171 0.070984054 2.0620863 0.53325353 5618.279
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27000 2.0437208 0.022615819 2.0640658 0.50130607 5440.3246
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28000 2.0101461 0.054907742 2.0628204 0.55318766 5304.6714
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29000 2.0231122 0.043194685 2.0640589 0.54438745 5197.9144
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30000 2.0036611 0.062982451 2.0644173 0.5791539 5071.4318
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31000 2.0118619 0.055674047 2.0653006 0.63370324 4956.3038
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32000 2.0291738 0.035314054 2.0622333 0.59475403 4852.8359
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33000 1.9954345 0.075707165 2.0689245 0.6809065 4761.5146
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34000 2.0141897 0.04990827 2.0618599 0.61183102 4681.1535
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35000 2.0002914 0.072549616 2.0706185 0.78205667 4595.2138
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36000 2.0048956 0.065248982 2.067917 0.74763198 4502.7759
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37000 2.0229016 0.049698006 2.070352 0.6949933 4422.5382
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38000 2.0291924 0.048408539 2.0753463 0.67746901 4353.6336
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39000 2.0057251 0.071071345 2.0745679 0.781985 4293.9239
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40000 2.0314588 0.052600075 2.0818017 0.71759858 4247.5894
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41000 2.0229153 0.059717009 2.0803846 0.73068778 4179.9404
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42000 2.003508 0.080215578 2.0814975 0.81505369 4124.3279
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43000 2.0034351 0.079898162 2.0811072 0.81862672 4075.4928
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44000 2.0151423 0.074554369 2.0874576 0.84679645 4014.0973
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45000 2.0210784 0.073589668 2.0924224 0.82507573 3960.3663
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46000 2.0192162 0.069599489 2.0865721 0.87813695 3915.513
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47000 2.019728 0.071103706 2.0885875 0.90918917 3864.3408
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48000 2.0138563 0.073940136 2.0855588 0.86312211 3819.3487
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49000 2.0257679 0.066368453 2.0898855 0.99155677 3794.5614
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50000 2.0054884 0.089153801 2.0924139 0.99114819 3770.4528
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Loop time of 9.13278 on 1 procs for 50000 steps with 900 atoms
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Performance: 2365106.031 tau/day, 5474.782 timesteps/s
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99.8% CPU use with 1 MPI tasks x 1 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 | 4.0125 | 4.0125 | 4.0125 | 0.0 | 43.93
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Neigh | 1.4242 | 1.4242 | 1.4242 | 0.0 | 15.59
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Comm | 0.45633 | 0.45633 | 0.45633 | 0.0 | 5.00
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Output | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01
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Modify | 2.8978 | 2.8978 | 2.8978 | 0.0 | 31.73
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Other | | 0.3412 | | | 3.74
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Nlocal: 900 ave 900 max 900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 571 ave 571 max 571 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5952 ave 5952 max 5952 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5952
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Ave neighs/atom = 6.61333
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Neighbor list builds = 3099
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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: 0:00:09
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