forked from lijiext/lammps
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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2 by 2 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 = 2.06074 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 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732
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2000 0.11519605 -3.0960246 0 -2.9975594 -0.38133491 442.33058
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3000 0.11367906 -3.0839597 0 -2.9867912 -0.42579765 444.59119
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4000 0.11618844 -3.0860897 0 -2.9867762 -0.041580916 439.84614
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5000 0.11327789 -3.0848614 0 -2.9880358 -0.48898867 446.19202
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6000 0.12058424 -3.0869438 0 -2.983873 0.011477134 440.56887
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7000 0.11772522 -3.0833477 0 -2.9827207 -0.090378245 442.56787
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8000 0.12533514 -3.0970033 0 -2.9898715 0.13263189 441.23478
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9000 0.1198683 -3.0867062 0 -2.9842473 0.34046664 439.4706
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10000 0.12234014 -3.0835007 0 -2.9789291 0.28399731 441.94307
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11000 0.11082436 -3.0754796 0 -2.9807511 0.62194284 441.32012
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12000 0.10842719 -3.0646379 0 -2.9719584 0.65383569 442.64668
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13000 0.11686417 -3.0600388 0 -2.9601477 1.0041123 438.50135
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14000 0.12557378 -3.0570017 0 -2.949666 0.85709167 442.10189
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15000 0.11934084 -3.0498848 0 -2.9478768 1.0392199 451.74396
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16000 0.12576904 -3.0452178 0 -2.9377152 1.3479499 441.27019
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17000 0.11546522 -3.0348362 0 -2.936141 1.6318206 439.4846
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18000 0.12148312 -3.0221147 0 -2.9182755 1.6088803 449.25447
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19000 0.11884301 -3.0036771 0 -2.9020946 1.5201596 447.11858
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20000 0.11165616 -3.0037969 0 -2.9083575 1.4074721 461.75507
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21000 0.11360221 -2.9898243 0 -2.8927215 1.1326553 473.96356
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22000 0.12149681 -3.024808 0 -2.9209571 0.78922351 473.43584
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23000 0.11891429 -3.0140734 0 -2.91243 1.2020863 469.92437
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24000 0.12003368 -3.0195801 0 -2.9169798 0.76069021 473.29691
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25000 0.12286633 -3.0215711 0 -2.9165496 0.67406806 485.07199
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26000 0.1177073 -3.0094446 0 -2.9088329 0.33348438 486.6152
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27000 0.11671309 -3.0183329 0 -2.918571 0.70486163 484.63284
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28000 0.12675659 -3.0429799 0 -2.9346332 0.66897197 483.34837
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29000 0.1156808 -3.0381771 0 -2.9392975 0.56595774 485.98334
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30000 0.11265389 -3.0300644 0 -2.9337722 0.97207041 485.94269
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Loop time of 1.04821 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 0.450331 (42.9618)
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Neigh time (%) = 0.01888 (1.80116)
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Comm time (%) = 0.314544 (30.0076)
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Outpt time (%) = 0.000509083 (0.0485668)
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Other time (%) = 0.263949 (25.1809)
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Nlocal: 105 ave 120 max 89 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 91.25 ave 99 max 83 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 900.5 ave 1089 max 720 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3602
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Ave neighs/atom = 8.57619
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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 = 2.06085 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11265389 -3.0300644 0 -2.9337722 0.97234223 485.80685
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31000 0.11759958 -3.0552427 0 -2.954723 -0.45428585 489.01075
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32000 0.1244223 -3.031587 0 -2.9252355 -0.55586882 497.58671
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33000 0.11512011 -3.045739 0 -2.9473387 0.20493313 482.45319
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34000 0.12011045 -3.0498103 0 -2.9471445 -0.20993642 490.60496
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35000 0.12168423 -3.0402933 0 -2.9362822 -0.56627306 496.84137
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36000 0.12206115 -3.054588 0 -2.9502548 0.024107079 488.42757
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37000 0.1183082 -3.0513368 0 -2.9502114 -0.049466566 490.53247
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38000 0.10909549 -3.043269 0 -2.9500183 -0.4203535 494.85852
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39000 0.11529806 -3.0486455 0 -2.9500931 0.018737728 493.31601
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40000 0.11343932 -3.0471365 0 -2.9501729 -0.22971202 492.54675
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41000 0.11812961 -3.0411142 0 -2.9401415 -0.32514863 495.25905
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42000 0.12105766 -3.0434615 0 -2.939986 -0.040665394 492.97267
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43000 0.10525203 -3.0425539 0 -2.9525885 -0.16326985 494.40556
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44000 0.10613869 -3.0431187 0 -2.9523954 -0.16981593 495.58301
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45000 0.11561112 -3.0514123 0 -2.9525924 -0.17742887 493.63953
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46000 0.11018146 -3.046615 0 -2.9524361 -0.32577677 498.4112
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47000 0.10570042 -3.043205 0 -2.9528564 -0.14894466 491.63488
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48000 0.11339264 -3.049744 0 -2.9528203 -0.09546935 491.51042
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49000 0.10630296 -3.0434874 0 -2.9526237 -0.18683154 494.0362
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50000 0.10854184 -3.0455192 0 -2.9527418 -0.23688088 495.39066
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51000 0.10953314 -3.0512975 0 -2.9576727 -0.083732144 495.75424
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52000 0.12374024 -3.0529561 0 -2.9471877 -0.32091022 494.47207
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53000 0.11492903 -3.0453421 0 -2.9471052 -0.23510307 496.33496
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54000 0.11401393 -3.0339003 0 -2.9364455 0.0060137449 496.63695
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55000 0.11651709 -3.0359636 0 -2.9363692 -0.32187304 495.2289
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56000 0.12583256 -3.0438852 0 -2.9363284 -0.18360885 495.28665
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57000 0.11188382 -3.0423929 0 -2.9467589 -0.097898762 496.68295
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58000 0.11603787 -3.045827 0 -2.9466422 -0.31359664 498.05865
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59000 0.12070545 -3.0496657 0 -2.9464913 -0.17444968 494.22795
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60000 0.11476903 -3.0445911 0 -2.9464909 -0.146398 493.56692
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Loop time of 0.943008 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 0.442427 (46.9166)
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Neigh time (%) = 0.0189115 (2.00544)
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Comm time (%) = 0.326607 (34.6345)
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Outpt time (%) = 0.000496209 (0.0526198)
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Other time (%) = 0.154567 (16.3908)
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Nlocal: 105 ave 121 max 86 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Nghost: 92 ave 99 max 86 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 892.25 ave 1084 max 682 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 3569
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Ave neighs/atom = 8.49762
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Neighbor list builds = 620
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Dangerous builds = 0
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