forked from lijiext/lammps
170 lines
7.7 KiB
Groff
170 lines
7.7 KiB
Groff
LAMMPS (21 May 2008)
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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 0.65396033 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 0.85725522 442.01753
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15000 0.11934083 -3.0498848 0 -2.9478768 1.0394141 451.6596
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16000 0.12576916 -3.0452181 0 -2.9377154 1.3482057 441.18585
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17000 0.11546551 -3.0348365 0 -2.9361409 1.6321334 439.4002
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18000 0.1214883 -3.0221153 0 -2.9182718 1.6092045 449.17018
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19000 0.11883751 -3.0036774 0 -2.9020996 1.5203993 447.04217
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20000 0.11165763 -3.0038239 0 -2.9083832 1.4080186 461.67014
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21000 0.11347925 -2.9899447 0 -2.8929469 1.1346232 473.86859
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22000 0.11913997 -3.0239282 0 -2.9220919 0.81021913 473.09495
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23000 0.1148535 -3.0126427 0 -2.9144703 1.1401379 470.54689
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24000 0.11671309 -3.016222 0 -2.9164601 0.84429095 472.7482
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25000 0.11161515 -3.0207137 0 -2.9253093 1.0597826 467.28214
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26000 0.11294692 -3.0085312 0 -2.9119885 1.0112464 469.64427
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27000 0.12828831 -3.010401 0 -2.9007451 1.0769835 473.94697
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28000 0.12123681 -3.0107629 0 -2.9071343 0.81020478 478.51729
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29000 0.12528058 -3.01932 0 -2.912235 1.0826534 472.26351
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30000 0.11527728 -3.0030382 0 -2.9045036 1.5931211 465.76942
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Loop time of 12.2538 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.06251 (8.67087)
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Neigh time (%) = 0.0298207 (0.243358)
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Comm time (%) = 8.70494 (71.0387)
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Outpt time (%) = 0.0981069 (0.800624)
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Other time (%) = 2.35843 (19.2465)
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Nlocal: 105 ave 112 max 97 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 95.5 ave 100 max 92 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Neighs: 914.75 ave 1023 max 810 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3659
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Ave neighs/atom = 8.7119
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Neighbor list builds = 616
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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 = 1.67614 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11527728 -3.0030382 0 -2.9045036 1.5932587 465.72917
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31000 0.11671309 -3.0142211 0 -2.9144592 -0.37706203 481.50962
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32000 0.11671309 -3.0227063 0 -2.9229444 -0.58012876 480.95432
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33000 0.10635055 -3.0482223 0 -2.9573179 0.45560579 464.47424
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34000 0.11877148 -3.0703768 0 -2.9688555 -0.32968186 475.82732
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35000 0.1157547 -3.0679911 0 -2.9690484 -0.55386822 490.09322
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36000 0.12250126 -3.0847099 0 -2.9800005 0.16762425 482.76837
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37000 0.11211273 -3.076227 0 -2.9803973 -0.56416688 485.40738
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38000 0.12332877 -3.074982 0 -2.9695653 -0.35777769 490.47511
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39000 0.11065377 -3.0755102 0 -2.9809275 0.014347118 478.2741
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40000 0.10710169 -3.0724742 0 -2.9809278 -0.55516693 490.26814
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41000 0.1088162 -3.0739373 0 -2.9809254 -0.069868958 482.39533
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42000 0.12792219 -3.0902767 0 -2.9809336 -0.26461148 484.55637
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43000 0.11058857 -3.0754557 0 -2.9809288 -0.64800221 488.40619
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44000 0.11162461 -3.0763412 0 -2.9809287 0.075505051 482.91497
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45000 0.11497594 -3.0792046 0 -2.9809275 -0.38338131 485.15347
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46000 0.10637288 -3.0718511 0 -2.9809276 -0.47729139 489.49592
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47000 0.11706089 -3.0809897 0 -2.9809305 0.0034214827 482.52084
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48000 0.11104829 -3.075849 0 -2.9809292 -0.58552878 486.85862
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49000 0.11245495 -3.0770533 0 -2.9809311 -0.32773345 487.81722
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50000 0.11875403 -3.0824388 0 -2.9809324 -0.1284175 480.82151
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51000 0.10815089 -3.0733705 0 -2.9809273 -0.59528979 488.33208
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52000 0.11766627 -3.0713521 0 -2.9707755 -0.14820961 485.02169
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53000 0.12125512 -3.0857543 0 -2.98211 -0.27980304 483.66006
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54000 0.11567186 -3.0809806 0 -2.9821087 -0.51734052 487.77367
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55000 0.11215173 -3.0779718 0 -2.9821088 -0.13169059 482.81031
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56000 0.10952092 -3.0757199 0 -2.9821056 -0.35508967 485.28191
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57000 0.12592796 -3.0770934 0 -2.969455 -0.39550089 487.7802
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58000 0.11671309 -3.0836904 0 -2.9839285 -0.17868279 485.62136
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59000 0.10785966 -3.0761158 0 -2.9839215 -0.36413012 486.36951
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60000 0.12108723 -3.0736236 0 -2.9701228 -0.30955784 486.51342
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Loop time of 11.802 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 0.984152 (8.33884)
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Neigh time (%) = 0.0291511 (0.247001)
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Comm time (%) = 8.40175 (71.1891)
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Outpt time (%) = 0.100835 (0.854389)
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Other time (%) = 2.28613 (19.3707)
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Nlocal: 105 ave 119 max 89 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 88 ave 91 max 84 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Neighs: 891.5 ave 1073 max 705 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3566
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Ave neighs/atom = 8.49048
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Neighbor list builds = 625
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Dangerous builds = 0
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