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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1 by 1 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 = 1.681 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 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336
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2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124
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3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992
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4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862
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5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419
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6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903
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7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826
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8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891
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9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731
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10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873
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11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816
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12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346
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13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369
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14000 0.12310403 -3.051382 0 -2.9461573 0.87094191 445.45575
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15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82352
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16000 0.1232234 -3.041552 0 -2.9362254 0.75832843 456.81936
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17000 0.12311118 -3.030034 0 -2.9248033 1.0485054 452.8323
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18000 0.12062541 -3.0261654 0 -2.9230594 1.3986204 451.63454
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19000 0.11959431 -3.0143087 0 -2.912084 1.3963137 457.8413
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20000 0.12233664 -3.0015902 0 -2.8970214 1.1239088 470.04008
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21000 0.1210006 -3.0285204 0 -2.9250937 0.76618907 472.8416
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22000 0.11505847 -3.0270978 0 -2.9287502 0.59179225 475.44735
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23000 0.1062361 -3.0129563 0 -2.9221497 1.0766136 470.98023
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24000 0.11761512 -3.0246021 0 -2.9240692 1.2262 469.69643
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25000 0.11981477 -3.0157425 0 -2.9133294 1.2723006 468.26408
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26000 0.12526457 -3.0176582 0 -2.9105868 1.0036044 471.88494
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27000 0.11104219 -3.0000175 0 -2.9051029 1.2623107 472.11836
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28000 0.11671309 -2.9905489 0 -2.890787 1.3454172 477.01331
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29000 0.1157317 -2.9898633 0 -2.8909403 1.4303533 475.82073
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30000 0.11229533 -2.9715928 0 -2.875607 1.7055554 475.0214
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Loop time of 4.35538 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 3.31685 (76.1553)
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Neigh time (%) = 0.096602 (2.21799)
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Comm time (%) = 0.0599802 (1.37715)
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Outpt time (%) = 0.0780416 (1.79184)
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Other time (%) = 0.803903 (18.4577)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 112 ave 112 max 112 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3725 ave 3725 max 3725 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3725
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Ave neighs/atom = 8.86905
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Neighbor list builds = 618
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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 = 1.68109 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11229533 -2.9715928 0 -2.875607 1.7064933 474.7603
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31000 0.11036109 -3.027512 0 -2.9331796 -0.42632541 489.57558
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32000 0.11671309 -3.0316059 0 -2.931844 -0.82816006 488.68762
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33000 0.11506437 -3.0465535 0 -2.9482009 0.47107994 470.54092
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34000 0.11715768 -3.0644476 0 -2.9643057 -0.58366391 472.44475
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35000 0.11671309 -3.0760041 0 -2.9762422 -0.56272676 468.94534
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36000 0.12398752 -3.0925677 0 -2.9865879 0.18154749 461.46873
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37000 0.11004378 -3.0806447 0 -2.9865835 -0.75450867 470.31744
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38000 0.12331239 -3.0816968 0 -2.9762941 -0.35874896 465.5292
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39000 0.11770948 -3.0880755 0 -2.9874619 -0.077334145 462.50179
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40000 0.10595189 -3.0780179 0 -2.9874543 -0.65171317 469.13325
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41000 0.11687792 -3.0879131 0 -2.9880103 -0.068668695 462.98513
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42000 0.11574146 -3.0869398 0 -2.9880084 -0.30082328 463.98643
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43000 0.11223471 -3.0701662 0 -2.9742322 -0.59425846 469.81909
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44000 0.11234637 -3.0803957 0 -2.9843663 0.0015987796 460.76994
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45000 0.10734997 -3.0761205 0 -2.9843618 -0.48776299 468.44091
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46000 0.11833938 -3.0742037 0 -2.9730517 -0.46109525 467.77871
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47000 0.12350467 -3.0786237 0 -2.9730567 -0.017318306 462.96842
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48000 0.11168549 -3.0788522 0 -2.9833877 -0.58269784 466.98458
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49000 0.11090762 -3.0781886 0 -2.983389 -0.21864257 465.45083
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50000 0.12296496 -3.0885018 0 -2.983396 -0.1588736 464.51112
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51000 0.11590575 -3.0714767 0 -2.9724049 -0.48592248 468.01334
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52000 0.11536929 -3.0817269 0 -2.9831136 -0.19186601 465.75759
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53000 0.12007435 -3.0857508 0 -2.9831159 -0.3050418 464.31207
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54000 0.11199238 -3.0788416 0 -2.9831148 -0.56772285 466.82226
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55000 0.12055936 -3.0861672 0 -2.9831176 -0.15701886 463.59609
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56000 0.11000648 -3.0771402 0 -2.9831108 -0.39372924 466.93212
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57000 0.11889607 -3.0847427 0 -2.9831149 -0.43951694 465.66755
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58000 0.11810413 -3.084068 0 -2.9831171 -0.1305519 463.55643
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59000 0.11048269 -3.0775486 0 -2.9831122 -0.45654157 467.45681
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60000 0.12522433 -3.0799036 0 -2.9728666 -0.30388067 465.61143
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Loop time of 3.99625 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 3.28251 (82.1398)
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Neigh time (%) = 0.0976484 (2.4435)
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Comm time (%) = 0.0598731 (1.49823)
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Outpt time (%) = 0.078176 (1.95624)
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Other time (%) = 0.478038 (11.9622)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 105 ave 105 max 105 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3569 ave 3569 max 3569 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3569
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Ave neighs/atom = 8.49762
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Neighbor list builds = 627
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Dangerous builds = 0
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