forked from lijiext/lammps
173 lines
7.9 KiB
Groff
173 lines
7.9 KiB
Groff
LAMMPS (10 Jan 2012)
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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 MPI 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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# run with indenter
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timestep 0.003
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variable k equal 1000.0/xlat
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variable y equal "13.0*ylat - step*dt*0.02*ylat"
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fix 4 all indent $k sphere 10 v_y 0 5.0
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fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0
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fix 5 all enforce2d
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thermo 1000
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thermo_modify temp new
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WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
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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 = 2.05409 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 0.11942981 -3.0579575 0 -2.9558734 1.0886185 437.64369
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14000 0.12310404 -3.051382 0 -2.9461573 0.8709419 445.45575
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15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82353
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16000 0.12322343 -3.0415521 0 -2.9362254 0.75832833 456.81935
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17000 0.12311138 -3.0300343 0 -2.9248034 1.0485025 452.83229
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18000 0.12062553 -3.0261658 0 -2.9230597 1.3986216 451.63454
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19000 0.11959722 -3.01431 0 -2.9120828 1.3963118 457.84103
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20000 0.1223325 -3.001585 0 -2.8970199 1.1239303 470.04007
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21000 0.12083113 -3.0284422 0 -2.9251604 0.76695976 472.84172
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22000 0.12468602 -3.0235245 0 -2.9169477 0.63519991 474.9289
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23000 0.1121845 -3.033121 0 -2.93723 0.50655931 470.8489
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24000 0.12205846 -3.0311794 0 -2.9268485 0.86936481 470.95605
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25000 0.11671309 -3.0309847 0 -2.9312228 0.79942435 469.32518
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26000 0.11557645 -3.0148577 0 -2.9160673 1.1178134 474.47516
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27000 0.10570593 -3.0092032 0 -2.9188498 1.16049 472.48381
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28000 0.11149859 -3.0023437 0 -2.907039 1.3034926 476.52895
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29000 0.12150147 -2.9856999 0 -2.8818451 1.576077 476.13435
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30000 0.11570444 -2.9624626 0 -2.8635628 1.5924214 479.30483
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Loop time of 2.37765 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.74991 (73.5984)
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Neigh time (%) = 0.0673277 (2.83169)
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Comm time (%) = 0.0314863 (1.32426)
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Outpt time (%) = 0.041635 (1.7511)
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Other time (%) = 0.487288 (20.4945)
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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: 3711 ave 3711 max 3711 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3711
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Ave neighs/atom = 8.83571
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Neighbor list builds = 621
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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 = 2.05417 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11570444 -2.9624626 0 -2.8635628 1.5928299 479.18192
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31000 0.11127312 -3.0236091 0 -2.928497 -0.42641663 488.03115
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32000 0.11671309 -3.0403133 0 -2.9405514 -0.61477383 482.6357
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33000 0.1064338 -3.0543214 0 -2.9633459 0.05053527 477.25528
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34000 0.11379897 -3.0605823 0 -2.9633112 -0.35440488 480.63527
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35000 0.11347154 -3.0266072 0 -2.929616 -0.63550997 492.44164
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36000 0.11559268 -3.0426571 0 -2.9438529 0.10866887 480.22106
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37000 0.11536103 -3.0427298 0 -2.9441236 -0.22501835 487.22831
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38000 0.11408836 -3.0413739 0 -2.9438555 -0.43474089 483.01876
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39000 0.12197337 -3.0486194 0 -2.9443612 0.00099966915 482.72141
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40000 0.10928369 -3.037574 0 -2.9441625 -0.16523601 481.54733
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41000 0.11891319 -3.0458468 0 -2.9442043 -0.41056942 485.92683
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42000 0.11869627 -3.0456605 0 -2.9442035 -0.039105165 481.87338
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43000 0.12196802 -3.0483028 0 -2.9440492 -0.36036 485.66289
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44000 0.11136469 -3.0393148 0 -2.9441245 -0.45635454 484.16586
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45000 0.1143683 -3.0421148 0 -2.9443571 -0.060706621 486.97264
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46000 0.1066384 -3.035115 0 -2.9439646 -0.25781902 481.22702
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47000 0.11688473 -3.0440763 0 -2.9441677 -0.28936877 481.73579
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48000 0.11710026 -3.0545023 0 -2.9544095 -0.039191015 480.77901
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49000 0.11164285 -3.0497188 0 -2.9542907 -0.16529304 481.95614
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50000 0.11585744 -3.0417673 0 -2.9427368 -0.23962959 483.62182
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51000 0.12149422 -3.0465877 0 -2.942739 -0.20755029 481.20963
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52000 0.11812513 -3.0435892 0 -2.9426203 -0.32437686 485.36167
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53000 0.1124516 -3.03874 0 -2.9426207 -0.23019183 484.21046
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54000 0.1144055 -3.040525 0 -2.9427355 -0.16004524 483.89709
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55000 0.11932966 -3.0447354 0 -2.9427369 -0.30835161 484.4687
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56000 0.1217659 -3.0468199 0 -2.942739 -0.23163285 482.61402
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57000 0.11522266 -3.0516101 0 -2.9531222 -0.17640213 484.37016
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58000 0.11424257 -3.0506964 0 -2.9530462 -0.24886576 481.40236
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59000 0.11626176 -3.0423269 0 -2.9429508 -0.3377255 484.34589
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60000 0.11322673 -3.0398445 0 -2.9430626 -0.0027517474 481.19045
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Loop time of 2.15946 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.73037 (80.1299)
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Neigh time (%) = 0.067282 (3.11568)
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Comm time (%) = 0.0314145 (1.45474)
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Outpt time (%) = 0.039238 (1.81703)
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Other time (%) = 0.291153 (13.4827)
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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: 108 ave 108 max 108 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3581 ave 3581 max 3581 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3581
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Ave neighs/atom = 8.52619
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Neighbor list builds = 627
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Dangerous builds = 0
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