forked from lijiext/lammps
177 lines
8.0 KiB
Groff
177 lines
8.0 KiB
Groff
LAMMPS (18 Feb 2013)
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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 882.84928691481343321 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:436)
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#dump 1 all atom 250 dump.indent
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#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 1 pad 5
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run 30000
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Memory usage per processor = 2.06495 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 0.12148311 -3.0221147 0 -2.9182755 1.6088802 449.25447
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19000 0.118843 -3.003677 0 -2.9020946 1.5201603 447.11853
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20000 0.11165592 -3.0037968 0 -2.9083575 1.4074727 461.75512
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21000 0.11360385 -2.9898251 0 -2.8927209 1.1326435 473.96384
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22000 0.12150985 -3.0248097 0 -2.9209477 0.78906514 473.4399
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23000 0.11900756 -3.0140794 0 -2.9123563 1.2011762 469.94964
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24000 0.12144629 -3.0209952 0 -2.9171876 0.75868599 473.27056
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25000 0.12502653 -3.0209271 0 -2.9140592 0.69048742 484.86502
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26000 0.12040444 -3.021456 0 -2.9185388 0.21874131 486.96835
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27000 0.11960292 -3.0422633 0 -2.9400313 0.37183014 486.93936
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28000 0.11652365 -3.0437678 0 -2.9441678 0.65795683 483.2875
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29000 0.11671309 -3.044343 0 -2.9445811 0.81258278 482.40921
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30000 0.1220056 -3.0408195 0 -2.9365338 0.8072655 486.26501
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Loop time of 0.963257 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 0.449727 (46.6882)
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Neigh time (%) = 0.0182621 (1.89587)
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Comm time (%) = 0.241803 (25.1026)
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Outpt time (%) = 0.000499487 (0.051854)
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Other time (%) = 0.252965 (26.2614)
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Nlocal: 105 ave 120 max 89 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 91.5 ave 98 max 85 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 904 ave 1090 max 721 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3616
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Ave neighs/atom = 8.60952
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Neighbor list builds = 615
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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 = 2.065 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.1220056 -3.0408195 0 -2.9365338 0.80726384 486.26601
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31000 0.11523899 -3.0452254 0 -2.9467235 -0.45196679 488.03016
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32000 0.11671309 -3.0341159 0 -2.934354 -0.43181326 492.18636
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33000 0.1222407 -3.0522595 0 -2.9477728 0.0026848443 483.854
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34000 0.11512572 -3.0460203 0 -2.9476152 -0.21245818 493.13647
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35000 0.12254508 -3.0524445 0 -2.9476977 -0.40908297 491.35424
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36000 0.11662073 -3.0476077 0 -2.9479248 -0.00681441 487.04397
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37000 0.12068279 -3.0633798 0 -2.9602248 -0.42268002 479.44382
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38000 0.11671309 -3.0719801 0 -2.9722182 -0.37892984 481.83063
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39000 0.12550174 -3.0797649 0 -2.9724908 -0.20439104 462.53227
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40000 0.11787623 -3.0733224 0 -2.9725663 -0.34034574 467.47074
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41000 0.11527048 -3.0710921 0 -2.9725633 -0.34310742 466.58893
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42000 0.11312036 -3.0799073 0 -2.9832163 -0.19115407 463.84361
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43000 0.12076996 -3.0752802 0 -2.9720506 -0.45925901 466.21436
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44000 0.12008601 -3.0854737 0 -2.9828287 -0.42730211 465.06031
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45000 0.11523031 -3.0813219 0 -2.9828274 -0.25270677 464.6103
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46000 0.11474818 -3.0809077 0 -2.9828253 -0.42749761 466.13298
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47000 0.11255445 -3.0789955 0 -2.9827882 -0.21266892 464.50422
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48000 0.11846657 -3.0840872 0 -2.9828265 -0.26492346 464.59321
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49000 0.11649089 -3.0718217 0 -2.9722497 -0.42141906 467.89742
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50000 0.11857682 -3.0736036 0 -2.9722486 -0.1389822 464.85208
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51000 0.12327382 -3.0776206 0 -2.9722508 -0.30974423 465.46077
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52000 0.11600223 -3.0823411 0 -2.9831868 -0.45359158 465.40117
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53000 0.11363768 -3.080283 0 -2.9831499 -0.24565163 464.66219
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54000 0.11563656 -3.0820291 0 -2.9831873 -0.52399163 465.73246
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55000 0.10932144 -3.07663 0 -2.9831862 -0.28497633 464.77274
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56000 0.11442216 -3.0809919 0 -2.9831882 -0.24532139 465.43717
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57000 0.11466454 -3.0811996 0 -2.9831888 -0.44276747 467.24929
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58000 0.12266453 -3.0880404 0 -2.9831915 -0.24936044 464.24984
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59000 0.10932278 -3.0766304 0 -2.9831854 -0.24813701 465.04486
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60000 0.11984215 -3.0856269 0 -2.9831904 -0.38791762 465.21812
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Loop time of 0.850555 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 0.43598 (51.2583)
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Neigh time (%) = 0.0184039 (2.16375)
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Comm time (%) = 0.251242 (29.5386)
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Outpt time (%) = 0.000487506 (0.0573163)
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Other time (%) = 0.144442 (16.9821)
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Nlocal: 105 ave 110 max 96 min
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Histogram: 1 0 0 0 0 1 0 0 0 2
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Nghost: 96 ave 99 max 92 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Neighs: 892.75 ave 999 max 763 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 3571
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Ave neighs/atom = 8.50238
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Neighbor list builds = 631
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Dangerous builds = 0
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