170 lines
7.7 KiB
Groff
170 lines
7.7 KiB
Groff
LAMMPS (15 Jan 2010)
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# 2d indenter simulation
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.9
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Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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region box block 0 20 0 10 -0.25 0.25
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create_box 2 box
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Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
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2 by 2 by 1 processor grid
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create_atoms 1 box
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Created 420 atoms
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mass 1 1.0
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mass 2 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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60 atoms in group lower
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group mobile subtract all lower
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360 atoms in group mobile
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set group lower type 2
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60 settings made for type
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# initial velocities
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compute new mobile temp
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velocity mobile create 0.2 482748 temp new
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fix 1 all nve
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fix 2 lower setforce 0.0 0.0 0.0
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fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
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# indenter
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fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
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fix 5 all enforce2d
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# Run with indenter
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timestep 0.003
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thermo 1000
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thermo_modify temp new
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dump 1 all atom 250 dump.indent
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run 30000
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Memory usage per processor = 1.67582 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
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1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296
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2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623
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3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683
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4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178
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5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767
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6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452
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7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351
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8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042
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9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624
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10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872
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11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576
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12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232
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13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699
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14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753
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15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596
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16000 0.12576912 -3.045218 0 -2.9377154 1.3482055 441.18584
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17000 0.11546551 -3.0348365 0 -2.936141 1.6321325 439.40025
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18000 0.12148747 -3.0221154 0 -2.9182726 1.609205 449.17016
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19000 0.11883785 -3.0036775 0 -2.9020995 1.520402 447.04114
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20000 0.1116571 -3.0038171 0 -2.9083768 1.4080041 461.66795
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21000 0.11346038 -2.9899053 0 -2.8929237 1.1345811 473.87873
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22000 0.11926485 -3.0240387 0 -2.9220957 0.80772178 473.29799
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23000 0.11612528 -3.0131632 0 -2.9139037 1.156237 470.31955
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24000 0.11982432 -3.0083335 0 -2.9059122 0.85637496 474.93226
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25000 0.12180121 -3.0350504 0 -2.9309394 1.0110312 466.45846
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26000 0.12162669 -3.0227576 0 -2.9187957 1.1166298 470.77026
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27000 0.12483449 -3.0168213 0 -2.9101175 1.1071559 473.36703
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28000 0.12163539 -2.9987869 0 -2.8948176 1.3491524 475.55085
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29000 0.11642057 -2.9769343 0 -2.8774224 1.4239828 480.33353
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30000 0.10870157 -2.9555739 0 -2.8626599 1.6371116 479.99173
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Loop time of 12.5054 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.06815 (8.54156)
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Neigh time (%) = 0.0312489 (0.249884)
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Comm time (%) = 8.85114 (70.7788)
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Outpt time (%) = 0.113761 (0.909701)
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Other time (%) = 2.44105 (19.52)
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Nlocal: 105 ave 117 max 91 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 93.5 ave 101 max 86 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 929.25 ave 1087 max 747 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 3717
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Ave neighs/atom = 8.85
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Neighbor list builds = 610
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Dangerous builds = 0
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# Run without indenter
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unfix 4
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run 30000
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Memory usage per processor = 1.67618 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.10870157 -2.9555739 0 -2.8626599 1.6368667 480.06355
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31000 0.11742009 -3.0426559 0 -2.9422896 -0.61974385 486.03125
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32000 0.11743947 -3.0430984 0 -2.9427156 -0.57446095 484.38425
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33000 0.10906758 -3.0521153 0 -2.9588885 0.14488684 474.83856
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34000 0.10882162 -3.0517476 0 -2.958731 -0.58875864 480.56035
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35000 0.11728178 -3.0700596 0 -2.9698116 -0.46728955 467.83801
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36000 0.11671309 -3.0835435 0 -2.9837816 -0.077854446 461.75538
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37000 0.120273 -3.0765385 0 -2.9737337 -0.74814441 469.04134
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38000 0.12413228 -3.079837 0 -2.9737335 -0.15354163 463.06311
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39000 0.12345628 -3.0896373 0 -2.9841116 -0.23037447 462.80682
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40000 0.1166066 -3.0635026 0 -2.9638317 -0.64725173 470.43369
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41000 0.12616282 -3.0825618 0 -2.9747226 -0.13979263 464.17299
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42000 0.11862874 -3.0761208 0 -2.9747215 -0.29238931 465.83769
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43000 0.12615685 -3.0825584 0 -2.9747243 -0.58744843 467.72121
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44000 0.11812006 -3.0862676 0 -2.9853031 -0.0078490026 462.42136
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45000 0.10864373 -3.0781653 0 -2.9853008 -0.53226994 467.96375
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46000 0.11996098 -3.0766086 0 -2.9740706 -0.35300687 466.55589
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47000 0.11487693 -3.08309 0 -2.9848975 -0.10935691 463.30064
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48000 0.11128933 -3.0800228 0 -2.984897 -0.68208339 468.91279
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49000 0.11858895 -3.0862639 0 -2.9848986 -0.10614179 463.11287
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50000 0.12202384 -3.0892005 0 -2.9848991 -0.35616069 463.67518
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51000 0.11530148 -3.0719631 0 -2.9734078 -0.43855455 466.29926
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52000 0.12316813 -3.0786916 0 -2.9734122 -0.023049947 462.07281
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53000 0.12121289 -3.077019 0 -2.9734108 -0.42199794 465.63991
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54000 0.11979361 -3.0778751 0 -2.9754801 -0.38084683 466.40222
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55000 0.11359682 -3.0725746 0 -2.9754763 -0.18918704 463.36256
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56000 0.11572799 -3.0744002 0 -2.9754804 -0.45381349 467.8495
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57000 0.11398541 -3.0831681 0 -2.9857377 -0.29591888 464.15295
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58000 0.11381093 -3.083018 0 -2.9857367 -0.27375249 463.32923
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59000 0.11715994 -3.0858831 0 -2.9857392 -0.46384172 466.24658
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60000 0.11710754 -3.0858382 0 -2.9857391 -0.24533836 463.04101
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Loop time of 13.0227 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.04613 (8.03316)
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Neigh time (%) = 0.0321465 (0.24685)
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Comm time (%) = 9.40179 (72.1955)
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Outpt time (%) = 0.114501 (0.879247)
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Other time (%) = 2.42811 (18.6452)
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Nlocal: 105 ave 111 max 100 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 92.25 ave 95 max 88 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Neighs: 892.25 ave 1002 max 792 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3569
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Ave neighs/atom = 8.49762
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Neighbor list builds = 634
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Dangerous builds = 0
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