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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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 0.38108755 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 0.66497739 441.05346
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13000 0.1194298 -3.0579575 0 -2.9558734 1.0886185 437.64369
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14000 0.12310404 -3.051382 0 -2.9461573 0.8709418 445.45576
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15000 0.11148459 -3.0402208 0 -2.944928 1.0042516 451.82353
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16000 0.12322327 -3.041552 0 -2.9362254 0.75832747 456.81933
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17000 0.12311088 -3.0300335 0 -2.924803 1.0485184 452.83217
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18000 0.12062516 -3.0261639 0 -2.9230581 1.3986189 451.63458
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19000 0.11958004 -3.0142969 0 -2.9120844 1.3964253 457.84108
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20000 0.12231468 -3.0015738 0 -2.8970239 1.1240498 470.04449
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21000 0.12075603 -3.0281424 0 -2.9249248 0.77047496 472.82097
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22000 0.1140902 -3.0149866 0 -2.9174666 0.59890761 475.27346
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23000 0.11660315 -3.022367 0 -2.9226991 0.86533578 474.33185
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24000 0.11788061 -3.0130282 0 -2.9122684 1.0089196 468.47962
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25000 0.11677694 -3.027 0 -2.9271835 0.95315571 470.28897
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26000 0.12227277 -3.0174852 0 -2.9129711 1.0595574 469.3955
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27000 0.11778994 -3.0019697 0 -2.9012873 1.2973295 472.846
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28000 0.10834261 -2.9909288 0 -2.8983217 1.4598621 471.38654
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29000 0.11506991 -2.9815688 0 -2.8832114 1.6220695 475.78184
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30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
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Loop time of 4.35277 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 3.3632 (77.2656)
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Neigh time (%) = 0.0964704 (2.2163)
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Comm time (%) = 0.056159 (1.29019)
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Outpt time (%) = 0.0744166 (1.70964)
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Other time (%) = 0.762532 (17.5183)
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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: 110 ave 110 max 110 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3704 ave 3704 max 3704 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3704
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Ave neighs/atom = 8.81905
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Neighbor list builds = 620
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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 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
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31000 0.11111993 -3.0361785 0 -2.9411974 -0.27734293 487.43496
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32000 0.12226168 -3.0352443 0 -2.9307397 -0.65334794 484.5377
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33000 0.12141332 -3.0559903 0 -2.9522108 0.2052495 480.86455
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34000 0.11608515 -3.0513192 0 -2.952094 -0.40452569 486.60815
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35000 0.12135397 -3.0431351 0 -2.9394063 -0.54073868 492.67492
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36000 0.11867423 -3.0517805 0 -2.9503423 0.17502223 481.35439
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37000 0.11592678 -3.0389976 0 -2.9399078 -0.45434566 489.41107
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38000 0.12303667 -3.0448814 0 -2.9397144 -0.37442535 488.51063
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39000 0.11824399 -3.0658885 0 -2.964818 -0.020875637 485.34869
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40000 0.10891424 -3.0684735 0 -2.9753777 -0.40194667 490.36569
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41000 0.11971963 -3.0777108 0 -2.975379 -0.31502752 485.70356
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42000 0.12242279 -3.0800244 0 -2.975382 -0.29154762 485.64123
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43000 0.11191041 -3.0710358 0 -2.9753791 -0.47381376 485.98823
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44000 0.11663432 -3.0750759 0 -2.9753813 -0.16155045 483.58595
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45000 0.11931527 -3.0773695 0 -2.9753833 -0.26683012 485.76005
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46000 0.11602561 -3.0745521 0 -2.9753778 -0.43504309 488.91425
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47000 0.11378336 -3.072636 0 -2.9753783 -0.065265912 485.31689
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48000 0.11466706 -3.0733926 0 -2.9753796 -0.34617216 489.24951
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49000 0.11892658 -3.0770335 0 -2.9753796 -0.34745886 486.45808
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50000 0.11518751 -3.0738396 0 -2.9753817 -0.13713339 483.56692
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51000 0.11924377 -3.0773057 0 -2.9753807 -0.46696512 487.41041
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52000 0.12732939 -3.084182 0 -2.9753457 -0.31430325 483.886
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53000 0.1184932 -3.0766623 0 -2.9753788 -0.22727456 485.05121
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54000 0.10979213 -3.0692247 0 -2.9753786 -0.46578194 487.22102
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55000 0.11813596 -3.0763601 0 -2.975382 -0.21269197 485.60016
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56000 0.11927788 -3.0820716 0 -2.9801174 -0.39257652 488.29363
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57000 0.11370876 -3.077309 0 -2.9801151 -0.42695354 487.36404
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58000 0.10977322 -3.0750653 0 -2.9812353 -0.13698023 483.43933
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59000 0.11837611 -3.0824237 0 -2.9812403 -0.42226934 488.24864
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60000 0.12513787 -3.0760063 0 -2.9690432 -0.27843098 488.02101
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Loop time of 4.04106 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 3.33419 (82.5078)
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Neigh time (%) = 0.0975268 (2.4134)
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Comm time (%) = 0.0565064 (1.39831)
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Outpt time (%) = 0.0741966 (1.83607)
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Other time (%) = 0.478639 (11.8444)
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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: 106 ave 106 max 106 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3564 ave 3564 max 3564 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3564
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Ave neighs/atom = 8.48571
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Neighbor list builds = 632
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Dangerous builds = 0
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