mirror of https://github.com/lammps/lammps.git
170 lines
7.7 KiB
Groff
170 lines
7.7 KiB
Groff
LAMMPS (12 Feb 2007)
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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 box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
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1 by 1 by 1 processor grid
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create_atoms 1
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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 lower atom 2
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60 settings made
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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 = 1.45035 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 -1.6911656 251.71282
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1000 0.11979027 -3.0878285 0 -2.9855789 -0.043690155 249.58001
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2000 0.12095292 -3.0888211 0 -2.9855791 -0.46999358 251.6098
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3000 0.1167364 -3.0841547 0 -2.9845118 -0.41054969 250.8041
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4000 0.12249143 -3.1004175 0 -2.9958623 -0.060853986 248.47717
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5000 0.10957873 -3.0886367 0 -2.9951034 -0.57642649 251.31708
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6000 0.12346008 -3.0985964 0 -2.9932144 -0.072968634 250.46216
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7000 0.10994736 -3.0850721 0 -2.9912241 -0.20324168 251.37979
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8000 0.11557891 -3.086042 0 -2.9873871 0.22717975 249.49714
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9000 0.12016755 -3.084536 0 -2.9819645 0.33218396 248.89256
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10000 0.12659552 -3.0852403 0 -2.977182 0.40666454 249.67836
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11000 0.12524777 -3.0736607 0 -2.9667528 0.77561215 248.69926
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12000 0.11844672 -3.0571177 0 -2.9560149 0.77334207 249.761
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13000 0.12031568 -3.0583679 0 -2.9556699 1.2700141 247.59077
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14000 0.1167364 -3.0548463 0 -2.9552034 1.0859392 250.18904
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15000 0.1167364 -3.0549235 0 -2.9552806 1.2995977 251.78491
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16000 0.12471796 -3.0524621 0 -2.9460064 1.6452633 249.66328
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17000 0.12078141 -3.0356474 0 -2.9325519 1.9172375 248.00713
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18000 0.11737951 -3.0294793 0 -2.9292875 1.984307 254.03132
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19000 0.12273273 -3.016492 0 -2.9117309 1.9954892 251.8583
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20000 0.12551089 -3.0011944 0 -2.8940619 1.7797455 260.26155
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21000 0.12037224 -2.9934253 0 -2.890679 1.3694744 269.07586
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22000 0.12174807 -3.0193123 0 -2.9153916 0.94134986 270.00347
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23000 0.12706029 -3.0244275 0 -2.9159725 1.1867392 266.05204
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24000 0.11467621 -3.0095158 0 -2.9116314 0.73011254 267.48776
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25000 0.11535618 -3.0158848 0 -2.91742 1.2611256 266.59514
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26000 0.10710521 -3.0133947 0 -2.9219727 0.67441358 268.32045
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27000 0.12422208 -3.0164988 0 -2.9104663 1.1543726 268.18532
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28000 0.11139527 -3.0072089 0 -2.9121251 1.4607146 265.23157
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29000 0.1167364 -3.0085086 0 -2.9088658 1.6594744 265.37526
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30000 0.11102647 -3.0064551 0 -2.9116861 1.3943384 268.60718
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Loop time of 15.887 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 10.9921 (69.1889)
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Neigh time (%) = 0.333033 (2.09625)
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Comm time (%) = 0.347973 (2.19029)
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Outpt time (%) = 1.87511 (11.8028)
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Other time (%) = 2.33885 (14.7218)
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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: 109 ave 109 max 109 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3655 ave 3655 max 3655 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3655
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Ave neighs/atom = 8.70238
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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 = 1.45035 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11102647 -3.0064551 0 -2.9116861 1.3929673 268.87157
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31000 0.12620212 -3.0510755 0 -2.943353 -0.18214813 273.9697
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32000 0.11450566 -3.0412855 0 -2.9435467 -0.36947207 273.74363
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33000 0.11300395 -3.0666261 0 -2.9701691 -0.36891232 262.29844
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34000 0.11360641 -3.0910465 0 -2.9940753 -0.2930611 263.47461
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35000 0.11792208 -3.0826962 0 -2.9820413 -0.53020156 264.92677
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36000 0.1167364 -3.0791913 0 -2.9795484 -0.28901516 264.42654
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37000 0.11195363 -3.075108 0 -2.9795476 -0.35271906 264.6512
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38000 0.11608571 -3.0786363 0 -2.9795489 -0.5028598 264.60065
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39000 0.1177969 -3.0800557 0 -2.9795076 -0.32434056 263.66269
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40000 0.11466668 -3.0774252 0 -2.979549 -0.40950185 263.65927
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41000 0.11118976 -3.0744545 0 -2.9795461 -0.58454381 264.39108
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42000 0.11460312 -3.0773684 0 -2.9795464 -0.20755902 262.35795
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43000 0.11677527 -3.0792261 0 -2.97955 -0.49949012 264.53893
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44000 0.11158159 -3.0747894 0 -2.9795466 -0.37452501 263.88851
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45000 0.12176422 -3.0834855 0 -2.979551 -0.16070447 262.66164
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46000 0.11682005 -3.0792615 0 -2.9795472 -0.63716759 266.07809
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47000 0.11262188 -3.0756805 0 -2.9795497 -0.15500292 263.19673
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48000 0.12119234 -3.0829975 0 -2.9795512 -0.39672723 263.37224
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49000 0.11784014 -3.0801322 0 -2.9795473 -0.42268487 265.07121
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50000 0.11675902 -3.0792108 0 -2.9795486 -0.1111771 261.69863
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51000 0.11170649 -3.0748959 0 -2.9795465 -0.46340258 263.55401
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52000 0.12175858 -3.0834809 0 -2.9795513 -0.48539416 263.47789
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53000 0.12074224 -3.0964747 0 -2.9934126 -0.4846085 262.58631
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54000 0.11099551 -3.0767379 0 -2.9819953 -0.39099317 263.38816
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55000 0.11519489 -3.0803219 0 -2.9819948 -0.38576064 263.5242
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56000 0.11716036 -3.0820002 0 -2.9819954 -0.26199121 262.69272
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57000 0.10872156 -3.0792099 0 -2.9864083 -0.49564243 267.348
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58000 0.12397214 -3.0923068 0 -2.9864877 -0.37680531 262.14403
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59000 0.11456625 -3.0842744 0 -2.9864839 -0.30718293 263.3254
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60000 0.11413467 -3.0839074 0 -2.9864853 -0.54302442 263.54231
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Loop time of 13.8006 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 10.8642 (78.7224)
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Neigh time (%) = 0.336436 (2.43783)
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Comm time (%) = 0.357799 (2.59263)
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Outpt time (%) = 0.267058 (1.93512)
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Other time (%) = 1.97515 (14.312)
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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: 101 ave 101 max 101 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3570 ave 3570 max 3570 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3570
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Ave neighs/atom = 8.5
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Neighbor list builds = 630
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Dangerous builds = 0
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