180 lines
8.1 KiB
Groff
180 lines
8.1 KiB
Groff
LAMMPS (1 Feb 2014)
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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 882.849286914813 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:439)
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#dump 1 all atom 250 dump.indent
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#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 5
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#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 5
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run 30000
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Memory usage per processor = 2.05408 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 -1.436185 444.53333
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1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
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2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556
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3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428
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4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297
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5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855
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6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339
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7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261
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8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327
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9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167
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10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309
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11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252
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12000 0.10823034 -3.0621355 0 -2.9696244 0.66485024 441.13781
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13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
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14000 0.12310403 -3.051382 0 -2.9461573 0.87077702 445.54011
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15000 0.11148462 -3.0402208 0 -2.944928 1.0040645 451.90788
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16000 0.12322336 -3.041552 0 -2.9362254 0.75818853 456.90372
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17000 0.12311108 -3.0300339 0 -2.9248033 1.0483106 452.91666
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18000 0.12062525 -3.0261654 0 -2.9230595 1.3983603 451.71885
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19000 0.11959317 -3.0143074 0 -2.9120838 1.3960468 457.92611
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20000 0.122338 -3.001592 0 -2.8970221 1.1237176 470.12398
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21000 0.1209773 -3.028491 0 -2.9250842 0.76640926 472.90657
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22000 0.11587369 -3.0270707 0 -2.9280263 0.5800164 474.83158
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23000 0.11060033 -3.0277028 0 -2.9331659 0.96792829 471.43258
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24000 0.11282983 -3.0192428 0 -2.9228001 1.3053189 467.06167
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25000 0.11096642 -3.0068579 0 -2.912008 1.4340346 468.26071
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26000 0.12109501 -3.0023534 0 -2.898846 1.2871412 469.14748
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27000 0.12624077 -3.0033907 0 -2.8954849 1.3874279 469.76742
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28000 0.1267503 -3.0016483 0 -2.893307 1.4306934 469.29832
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29000 0.11992821 -2.9799464 0 -2.8774363 1.4301585 478.04046
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30000 0.1193433 -2.9677931 0 -2.865783 1.7313522 478.97844
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Loop time of 2.34072 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.74973 (74.752)
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Neigh time (%) = 0.0712562 (3.0442)
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Comm time (%) = 0.0313151 (1.33784)
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Outpt time (%) = 0.000312567 (0.0133535)
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Other time (%) = 0.488101 (20.8526)
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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: 3703 ave 3703 max 3703 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3703
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Ave neighs/atom = 8.81667
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Neighbor list builds = 619
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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 0.1193433 -2.9677931 0 -2.865783 1.728905 479.6564
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31000 0.10869597 -3.0331255 0 -2.9402164 -0.36614133 491.53109
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32000 0.11671309 -3.003635 0 -2.903873 -0.37717771 490.3049
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33000 0.11357386 -3.0277987 0 -2.9307201 0.46609243 478.52907
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34000 0.11325318 -3.0277136 0 -2.9309091 0.14887789 487.01132
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35000 0.11614873 -3.0302671 0 -2.9309876 -0.36332093 487.84102
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36000 0.11196694 -3.0411493 0 -2.9454442 -0.067640849 486.96511
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37000 0.12006386 -3.0481451 0 -2.945519 -0.23342373 480.40191
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38000 0.11842139 -3.0466238 0 -2.9454017 -0.34243775 488.71437
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39000 0.1198706 -3.0605588 0 -2.9580979 -0.19385979 484.35217
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40000 0.11191157 -3.0647812 0 -2.9691234 -0.48040337 491.82885
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41000 0.11291708 -3.065682 0 -2.9691648 -0.2494499 487.47298
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42000 0.12242643 -3.0738126 0 -2.9691672 -0.36376783 487.84689
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43000 0.12095077 -3.0725493 0 -2.9691652 -0.36977815 488.33432
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44000 0.11671309 -3.0789107 0 -2.9791488 -0.22354617 486.65601
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45000 0.11671309 -3.0688305 0 -2.9690686 -0.25626357 486.86098
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46000 0.12233634 -3.0703788 0 -2.9658103 -0.26550413 487.14029
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47000 0.11077381 -3.0604929 0 -2.9658077 -0.1338011 487.70423
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48000 0.11616048 -3.0761007 0 -2.9768111 -0.26861141 487.1961
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49000 0.11232937 -3.0728268 0 -2.976812 -0.27614358 488.13299
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50000 0.11890619 -3.0784515 0 -2.9768151 -0.35807475 488.7576
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51000 0.1139473 -3.0742097 0 -2.9768119 -0.3599846 488.14034
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52000 0.11570005 -3.0757089 0 -2.9768129 -0.20273147 488.2635
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53000 0.11622085 -3.0761556 0 -2.9768145 -0.29363039 485.22966
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54000 0.11721028 -3.0770006 0 -2.9768137 -0.35379322 486.02806
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55000 0.11816386 -3.0778183 0 -2.9768164 -0.26890935 486.25412
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56000 0.12138263 -3.0805663 0 -2.976813 -0.43809353 486.45992
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57000 0.11368036 -3.0739797 0 -2.9768101 -0.3784405 487.68779
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58000 0.12624247 -3.0714284 0 -2.9635212 -0.28330741 487.44043
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59000 0.10749507 -3.0655101 0 -2.9736274 -0.30239742 490.08649
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60000 0.11976607 -3.0760024 0 -2.9736309 -0.22323075 486.62515
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Loop time of 2.11157 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.71606 (81.2693)
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Neigh time (%) = 0.0706546 (3.34607)
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Comm time (%) = 0.0320117 (1.51602)
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Outpt time (%) = 0.000283957 (0.0134476)
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Other time (%) = 0.292562 (13.8552)
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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: 111 ave 111 max 111 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3561 ave 3561 max 3561 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3561
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Ave neighs/atom = 8.47857
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Neighbor list builds = 629
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Dangerous builds = 0
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