forked from lijiext/lammps
170 lines
7.7 KiB
Groff
170 lines
7.7 KiB
Groff
LAMMPS (22 Jan 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 -3.0020433 -1.4366826 444.44898
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1000 0.11576832 -3.0966334 0 -2.9978168 -0.2046953 441.73683
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2000 0.11528823 -3.0962223 0 -2.9978155 -0.38254021 442.23432
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3000 0.11379051 -3.0840496 0 -2.9869213 -0.42664207 444.50384
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4000 0.11595816 -3.085882 0 -2.9869034 -0.040632221 439.82253
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5000 0.11272851 -3.0844605 0 -2.9882386 -0.48630294 445.8137
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6000 0.12387775 -3.0900283 0 -2.9842898 0.0061789692 439.90649
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7000 0.1113616 -3.0914902 0 -2.9964351 -0.10825389 441.94247
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8000 0.1167364 -3.0879355 0 -2.9882926 0.17566419 441.73938
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9000 0.11504768 -3.0918767 0 -2.9936753 0.29955458 440.3699
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10000 0.11864876 -3.0776022 0 -2.976327 0.38844091 441.0787
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11000 0.12749806 -3.0769801 0 -2.9681514 0.60370474 438.20684
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12000 0.11068569 -3.0664256 0 -2.9719474 0.66212034 439.45966
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13000 0.11341038 -3.0596733 0 -2.9628694 0.98257147 440.29995
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14000 0.1176102 -3.058063 0 -2.9576743 1.0265509 439.75724
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15000 0.12582685 -3.054119 0 -2.9467168 0.89411243 448.51929
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16000 0.11716115 -3.0359807 0 -2.9359753 0.94392052 458.9918
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17000 0.1183619 -3.0276207 0 -2.9265904 0.91928551 455.52056
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18000 0.12271609 -3.017155 0 -2.9124081 1.2843751 467.90439
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19000 0.11746036 -3.0102895 0 -2.9100287 1.3852631 472.51702
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20000 0.12089249 -2.9967314 0 -2.893541 1.5300149 474.35237
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21000 0.12575365 -2.9947646 0 -2.8874248 1.5751315 479.52718
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22000 0.1167364 -2.9837589 0 -2.884116 1.2716662 486.91315
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23000 0.12415934 -3.0113215 0 -2.9053426 1.0113981 485.76489
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24000 0.12324594 -3.0224444 0 -2.9172451 1.1058302 484.29936
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25000 0.12325265 -3.0115298 0 -2.9063249 0.95737324 492.3559
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26000 0.1209802 -3.0094161 0 -2.9061509 0.72298537 503.98811
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27000 0.12584652 -3.0019729 0 -2.8945539 1.1273224 494.9013
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28000 0.1167364 -2.9910191 0 -2.8913762 1.2902722 496.61985
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29000 0.1167364 -3.0029616 0 -2.9033188 0.89371934 502.82784
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30000 0.1212253 -3.0101062 0 -2.9066317 0.66514457 508.68846
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Loop time of 14.6334 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.07639 (7.3557)
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Neigh time (%) = 0.0313419 (0.214181)
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Comm time (%) = 10.5831 (72.3219)
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Outpt time (%) = 0.117674 (0.804145)
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Other time (%) = 2.82484 (19.3041)
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Nlocal: 105 ave 123 max 86 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 95.75 ave 103 max 88 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 905.25 ave 1127 max 678 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3621
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Ave neighs/atom = 8.62143
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Neighbor list builds = 622
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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 = 1.67641 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.1212253 -3.0101062 0 -2.9066317 0.66472805 509.0072
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31000 0.10753955 -3.0244479 0 -2.9326552 0.014150137 507.50974
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32000 0.11147629 -3.0158355 0 -2.9206825 -0.28843033 519.21836
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33000 0.11978091 -3.0365035 0 -2.9342619 -0.068567574 508.39504
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34000 0.12177378 -3.0706615 0 -2.9667189 -0.21120889 505.55013
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35000 0.12309818 -3.0718302 0 -2.9667571 -0.38249432 511.72908
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36000 0.10844583 -3.0593175 0 -2.9667512 -0.2638784 503.54833
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37000 0.11777916 -3.0777872 0 -2.9772543 -0.21323143 506.08932
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38000 0.11033046 -3.0714259 0 -2.977251 -0.39909252 507.81232
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39000 0.11215445 -3.0729827 0 -2.9772508 -0.23485622 509.16831
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40000 0.11255907 -3.0733302 0 -2.977253 -0.2578202 504.01334
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41000 0.11432059 -3.0748349 0 -2.9772541 -0.45901053 510.3073
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42000 0.11170702 -3.0726007 0 -2.9772508 -0.15551038 504.69646
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43000 0.11223315 -3.0730128 0 -2.9772138 -0.26797241 510.09817
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44000 0.11243348 -3.0732228 0 -2.9772528 -0.38149257 508.55354
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45000 0.1131438 -3.0738274 0 -2.9772511 -0.13310154 504.34955
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46000 0.10933879 -3.0705795 0 -2.977251 -0.35927728 506.78452
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47000 0.11758866 -3.0776231 0 -2.9772528 -0.27765047 506.95034
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48000 0.11761342 -3.0776456 0 -2.9772542 -0.21700914 503.52997
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49000 0.11471014 -3.0751668 0 -2.9772535 -0.44906884 508.46902
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50000 0.11788451 -3.0778781 0 -2.9772553 -0.11247392 504.06984
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51000 0.11837104 -3.0782917 0 -2.9772536 -0.27620472 505.52699
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52000 0.10745291 -3.0689667 0 -2.9772479 -0.31961002 506.98322
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53000 0.11244133 -3.0732297 0 -2.977253 -0.12156293 504.93407
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54000 0.11314629 -3.0738292 0 -2.9772508 -0.4429982 506.82187
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55000 0.11648474 -3.0766799 0 -2.9772519 -0.316804 507.16995
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56000 0.12597906 -3.0847878 0 -2.9772557 -0.27802324 507.19137
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57000 0.11827315 -3.0671955 0 -2.9662409 -0.32983726 508.50022
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58000 0.12508397 -3.0730087 0 -2.9662406 -0.24866953 505.02704
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59000 0.12079689 -3.0693502 0 -2.9662414 -0.23782258 505.35377
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60000 0.1183543 -3.0672642 0 -2.9662403 -0.39709624 507.80337
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Loop time of 14.8577 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.05365 (7.09162)
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Neigh time (%) = 0.0316316 (0.212898)
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Comm time (%) = 10.8588 (73.0857)
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Outpt time (%) = 0.117559 (0.791232)
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Other time (%) = 2.796 (18.8186)
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Nlocal: 105 ave 121 max 84 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Nghost: 94.75 ave 104 max 87 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Neighs: 889.75 ave 1087 max 662 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 3559
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Ave neighs/atom = 8.47381
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Neighbor list builds = 632
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Dangerous builds = 0
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