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 1 by 1 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) = 3.087 | 3.087 | 3.087 Mbytes
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Step Time Temp Press
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0 0 1 8.8992215
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500 5 0.93699892 8.1219621
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1000 10 0.99211009 7.4709658
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1500 15 0.91190984 8.828742
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2000 20 0.90749036 9.1258378
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2500 25 0.97960404 7.085574
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3000 30 1.0314836 6.8400202
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3500 35 1.0137019 7.2346862
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4000 40 0.98189616 6.7265624
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4500 45 1.0127497 6.6718402
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5000 50 0.90659787 7.4911309
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5500 55 1.0257891 6.8163777
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6000 60 1.0596209 7.8511522
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6500 65 0.95679865 8.4091947
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7000 70 1.012617 7.4162991
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7500 75 1.0990412 7.160905
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8000 80 0.91085269 7.6861008
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8500 85 1.1000209 6.4818934
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9000 90 0.99982282 8.1312206
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9500 95 1.1330979 7.7167159
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10000 100 0.98147521 8.4394218
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10500 105 1.0254021 7.23574
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11000 110 0.94064194 7.9766833
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11500 115 1.012364 8.4285752
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12000 120 0.94787277 7.0819132
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12500 125 1.13729 7.9636837
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13000 130 1.1200519 7.1570016
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13500 135 0.96797085 8.9794827
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14000 140 1.0271217 7.4193307
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14500 145 1.0154843 7.3495938
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15000 150 1.0408558 7.3047404
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15500 155 1.0801685 6.8072764
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16000 160 0.9921089 7.3200563
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16500 165 0.92952943 7.281934
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17000 170 0.87149276 7.6508951
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17500 175 0.92808338 6.4774803
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18000 180 1.008898 7.1954708
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18500 185 0.95962238 8.0257166
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19000 190 0.99501354 8.5364854
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19500 195 0.97420657 8.3140832
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20000 200 0.99926953 7.7840117
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20500 205 1.0503096 7.9214552
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21000 210 0.97782558 7.4084605
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21500 215 0.90363877 7.2867997
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22000 220 1.0045369 7.7341956
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22500 225 1.0319487 8.4140146
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23000 230 1.006863 7.6023442
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23500 235 0.90302749 8.0230562
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24000 240 1.0768463 7.7315652
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24500 245 1.0529241 7.9835388
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25000 250 0.96057288 6.9591339
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25500 255 0.98941425 7.4287206
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26000 260 0.99120107 7.0440907
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26500 265 0.94017831 7.9499345
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27000 270 0.93766339 8.118634
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27500 275 0.98309918 7.9865412
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28000 280 1.0191736 8.3330592
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28500 285 0.99546328 8.3419405
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29000 290 0.95703084 7.313665
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29500 295 1.0122694 8.1900103
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30000 300 1.0758207 8.2876755
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30500 305 1.0981472 6.4742286
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31000 310 1.0356215 6.4857599
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31500 315 0.95584989 8.4446078
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32000 320 1.0591455 8.3936647
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32500 325 0.92674627 7.0391747
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33000 330 0.93486399 7.6892746
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33500 335 1.0772579 7.1395468
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34000 340 1.1029975 7.4249835
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34500 345 0.9845352 6.3478805
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35000 350 1.1004884 8.0179815
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35500 355 0.97596833 8.1652441
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36000 360 1.0026086 7.8100907
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36500 365 1.0242946 7.4683685
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37000 370 0.98485255 7.9021959
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37500 375 1.078371 8.726722
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38000 380 0.99139516 7.3585787
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38500 385 1.0531594 8.5221732
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39000 390 1.0290073 7.0905003
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39500 395 1.0368491 8.0293456
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40000 400 1.0520724 7.6372283
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40500 405 0.94925657 8.9578914
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41000 410 0.99919726 7.7207005
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41500 415 1.0507736 6.9924906
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42000 420 1.0442899 7.8115665
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42500 425 1.0192672 8.5123404
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43000 430 0.9784861 8.0556966
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43500 435 0.99592222 8.0665153
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44000 440 0.95621235 8.4132911
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44500 445 0.93400296 7.3266133
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45000 450 1.0389454 7.2458003
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45500 455 1.1076673 6.5868539
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46000 460 1.0826918 7.9286381
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46500 465 0.93589963 8.5310745
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47000 470 1.0352143 6.6366463
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47500 475 1.0497186 8.5074329
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48000 480 0.96107226 7.7505527
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48500 485 1.1061337 8.2753596
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49000 490 1.0337198 7.5777833
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49500 495 0.94052507 7.3661443
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50000 500 0.98527818 7.1746325
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Loop time of 9.88248 on 1 procs for 50000 steps with 200 atoms
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Performance: 4371371.882 tau/day, 5059.458 timesteps/s
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99.9% CPU use with 1 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 | 8.7028 | 8.7028 | 8.7028 | 0.0 | 88.06
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Neigh | 0.73687 | 0.73687 | 0.73687 | 0.0 | 7.46
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Comm | 0.31881 | 0.31881 | 0.31881 | 0.0 | 3.23
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Output | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01
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Modify | 0.081394 | 0.081394 | 0.081394 | 0.0 | 0.82
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Other | | 0.04118 | | | 0.42
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Nlocal: 200.000 ave 200 max 200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 547.000 ave 547 max 547 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1651.00 ave 1651 max 1651 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1651
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Ave neighs/atom = 8.2550000
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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: 0:00:10
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