202 lines
7.8 KiB
Groff
202 lines
7.8 KiB
Groff
LAMMPS (8 Apr 2021)
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# DPD Fluid
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variable T equal 1.0
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variable rc equal 1.0
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variable rcD equal 1.2
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units lj
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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### create box and configuration
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variable L equal 5.0
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lattice fcc 3.0
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Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
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region simBox block 0 ${L} 0 ${L} 0 ${L}
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region simBox block 0 5 0 ${L} 0 ${L}
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region simBox block 0 5 0 5 0 ${L}
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region simBox block 0 5 0 5 0 5
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create_box 2 simBox
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.5032121 5.5032121 5.5032121)
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1 by 2 by 2 MPI processor grid
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#create_atoms 1 region simBox
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create_atoms 1 random 100 132456 simBox
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Created 100 atoms
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create_atoms CPU = 0.001 seconds
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create_atoms 2 random 100 132456 simBox
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Created 100 atoms
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create_atoms CPU = 0.000 seconds
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mass 1 1.0
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mass 2 2.0
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###
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pair_style dpd/ext ${T} ${rc} 3854262
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pair_style dpd/ext 1 ${rc} 3854262
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pair_style dpd/ext 1 1 3854262
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pair_coeff 1 1 25.0 4.5 4.53 0.5 0.53 1.2 #${rcD}
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pair_coeff 1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
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pair_coeff 2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}
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timestep 0.01
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run_style verlet
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velocity all create ${T} 68768932
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velocity all create 1 68768932
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thermo_style custom step time temp press
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thermo 500
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fix 1 all nve
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run 50000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.52
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ghost atom cutoff = 1.52
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binsize = 0.76, bins = 8 8 8
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair dpd/ext, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes
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Step Time Temp Press
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0 0 1 7.9021356
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500 5 0.937908 7.0735774
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1000 10 0.89467862 7.7074585
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1500 15 1.0197239 8.6662041
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2000 20 1.0306203 8.0831978
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2500 25 0.94106312 7.4609953
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3000 30 1.0217162 7.7000536
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3500 35 0.9694633 6.9496101
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4000 40 0.89886564 7.5844291
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4500 45 0.9914389 6.5459858
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5000 50 1.0503316 7.1639528
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5500 55 0.95397384 7.2900451
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6000 60 0.91097079 7.4484481
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6500 65 1.0212125 8.6396803
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7000 70 0.84788375 9.2247619
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7500 75 1.0477577 7.9631111
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8000 80 1.0473514 7.2904431
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8500 85 1.0482936 7.9668363
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9000 90 1.0239558 7.1715815
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9500 95 1.0727305 8.2075133
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10000 100 0.96755536 7.8062307
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10500 105 1.0357222 8.2249507
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11000 110 1.053488 6.8283393
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11500 115 0.89283913 8.9044509
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12000 120 1.0085932 8.1844316
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12500 125 0.84259725 6.9608932
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13000 130 1.0559908 7.5907714
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13500 135 0.95175487 8.8486631
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14000 140 0.954129 8.2199072
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14500 145 1.0034836 8.6956618
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15000 150 0.99411864 7.3723436
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15500 155 1.0876662 8.5906664
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16000 160 0.98613154 7.6599681
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16500 165 1.0355659 6.7243908
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17000 170 1.0838802 7.5905171
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17500 175 0.95966717 7.3268842
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18000 180 0.91267962 8.1126836
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18500 185 0.9625394 8.0889468
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19000 190 1.0209688 7.2104928
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19500 195 0.93315956 8.3484128
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20000 200 1.0430989 6.4154856
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20500 205 1.037892 7.3727084
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21000 210 1.0551654 8.3732908
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21500 215 0.97922101 8.0403654
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22000 220 1.0480356 9.2304431
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22500 225 1.0009668 8.0807868
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23000 230 1.0808549 7.9128664
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23500 235 0.99282487 7.550466
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24000 240 0.96893196 8.0123396
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24500 245 0.96945612 6.9129899
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25000 250 0.9373397 6.2942852
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25500 255 0.98958822 7.8259805
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26000 260 0.97971277 7.3263113
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26500 265 0.91588062 8.284996
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27000 270 1.0045677 7.490418
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27500 275 0.92664827 7.2434156
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28000 280 0.98527367 7.1695053
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28500 285 0.97862372 8.2272887
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29000 290 1.067876 8.3157621
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29500 295 1.0688998 7.5106281
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30000 300 1.117583 8.8135518
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30500 305 1.035452 7.3572033
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31000 310 1.03275 8.1486503
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31500 315 0.96000074 7.6740792
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32000 320 0.91763282 7.6603754
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32500 325 0.99394287 8.8127132
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33000 330 1.0021499 7.9881263
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33500 335 0.97639399 8.2361021
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34000 340 1.0309313 8.2918535
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34500 345 1.0214124 7.3886765
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35000 350 1.0029326 8.2745874
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35500 355 1.0634485 6.4161924
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36000 360 1.0242523 7.4099968
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36500 365 1.0302234 8.0604043
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37000 370 1.0143945 7.34914
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37500 375 0.99553421 6.8818266
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38000 380 1.0073546 7.6254332
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38500 385 1.0068118 7.4673312
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39000 390 0.95181135 6.1644033
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39500 395 0.98964849 8.501371
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40000 400 0.99441011 8.1515808
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40500 405 1.0339683 7.6747037
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41000 410 0.99467835 7.8743708
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41500 415 1.0231331 7.3169584
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42000 420 0.94617359 8.0079888
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42500 425 1.0163237 7.7949198
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43000 430 0.97039825 8.8842702
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43500 435 1.0326956 7.6700965
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44000 440 1.1106283 8.2900664
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44500 445 0.96697428 7.0408563
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45000 450 1.0137186 6.8316108
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45500 455 1.0531692 8.0051631
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46000 460 1.0382619 7.2937333
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46500 465 0.90277459 7.9676952
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47000 470 1.00751 8.7594948
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47500 475 0.95565907 8.320444
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48000 480 1.0396091 7.9262425
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48500 485 1.0349892 8.333501
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49000 490 0.9759139 7.4839858
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49500 495 0.91538068 7.1780491
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50000 500 1.0310634 7.1522794
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Loop time of 8.5908 on 4 procs for 50000 steps with 200 atoms
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Performance: 5028633.375 tau/day, 5820.178 timesteps/s
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95.7% 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 | 4.9505 | 5.054 | 5.1885 | 4.1 | 58.83
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Neigh | 0.47025 | 0.47603 | 0.47954 | 0.5 | 5.54
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Comm | 2.7876 | 2.9237 | 3.0336 | 5.5 | 34.03
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Output | 0.0024114 | 0.0029766 | 0.0046443 | 1.8 | 0.03
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Modify | 0.062911 | 0.064188 | 0.065603 | 0.4 | 0.75
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Other | | 0.06992 | | | 0.81
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Nlocal: 50.0000 ave 53 max 46 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Nghost: 296.000 ave 301 max 290 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Neighs: 410.750 ave 431 max 357 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Total # of neighbors = 1643
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Ave neighs/atom = 8.2150000
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Neighbor list builds = 5000
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Dangerous builds = 5000
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write_data final.data pair ij
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System init for write_data ...
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Total wall time: 0:00:08
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