forked from lijiext/lammps
170 lines
7.7 KiB
Groff
170 lines
7.7 KiB
Groff
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LAMMPS (5 Oct 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 orthogonal 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 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 = 1.33768 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 0.11979027 -3.0878285 0 -2.9855789 -0.037115753 440.68307
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2000 0.12095292 -3.0888211 0 -2.9855791 -0.39926994 444.26707
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3000 0.1167364 -3.0841547 0 -2.9845118 -0.34877104 442.84444
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4000 0.12249143 -3.1004175 0 -2.9958623 -0.051696807 438.73578
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5000 0.10957873 -3.0886367 0 -2.9951034 -0.48968706 443.75021
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6000 0.12346008 -3.0985964 0 -2.9932144 -0.061988469 442.24069
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7000 0.10994736 -3.0850721 0 -2.9912241 -0.17265831 443.86094
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8000 0.11557891 -3.086042 0 -2.9873871 0.19299422 440.53674
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9000 0.12016755 -3.084536 0 -2.9819645 0.28219762 439.46924
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10000 0.12659552 -3.0852403 0 -2.977182 0.34547052 440.85673
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11000 0.12524777 -3.0736607 0 -2.9667528 0.65889968 439.12793
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12000 0.11844672 -3.0571177 0 -2.9560149 0.65697119 441.00263
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13000 0.12031568 -3.0583679 0 -2.9556699 1.0789051 437.17067
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14000 0.1167364 -3.0548463 0 -2.9552034 0.92252944 441.75844
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15000 0.1167364 -3.0549235 0 -2.9552806 1.104037 444.57625
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16000 0.12471788 -3.052462 0 -2.9460064 1.3976876 440.83011
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17000 0.12078165 -3.0356476 0 -2.9325518 1.6287355 437.90579
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18000 0.11738015 -3.0294797 0 -2.9292874 1.685709 448.54282
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19000 0.12273217 -3.0164912 0 -2.9117305 1.6952163 444.70626
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20000 0.1254989 -3.0011836 0 -2.8940613 1.5120085 459.5423
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21000 0.12037276 -2.9934283 0 -2.8906816 1.1633617 475.10793
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22000 0.12303026 -3.0181561 0 -2.913141 0.80041224 476.32611
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23000 0.12012255 -3.0180582 0 -2.915525 1.0242864 469.70124
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24000 0.11834242 -3.011825 0 -2.9108113 0.91924231 471.07582
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25000 0.11662147 -3.0266029 0 -2.9270581 1.2863229 465.94453
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26000 0.10849743 -3.0122074 0 -2.9195971 1.0346219 471.89139
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27000 0.11442546 -3.0195569 0 -2.9218866 0.95642369 472.17747
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28000 0.12607822 -3.018653 0 -2.9110362 0.80288611 478.81533
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29000 0.11485475 -3.0026613 0 -2.9046245 1.0162131 478.56821
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30000 0.11957018 -3.007796 0 -2.9057344 1.1519595 473.32666
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Loop time of 4.40172 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 3.40278 (77.3056)
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Neigh time (%) = 0.0965893 (2.19435)
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Comm time (%) = 0.0583093 (1.32469)
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Outpt time (%) = 0.0718784 (1.63296)
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Other time (%) = 0.772166 (17.5424)
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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: 3663 ave 3663 max 3663 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3663
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Ave neighs/atom = 8.72143
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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 = 1.33785 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11957018 -3.007796 0 -2.9057344 1.1538424 472.55425
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31000 0.10960776 -3.0320499 0 -2.9384919 -0.1111492 475.04939
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32000 0.11696413 -3.017537 0 -2.9176998 -0.46118163 479.36156
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33000 0.11881079 -3.0604548 0 -2.9590413 0.089398143 475.85863
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34000 0.11291474 -3.0762007 0 -2.9798199 -0.53925844 467.63944
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35000 0.12091623 -3.07146 0 -2.9682494 -0.30643332 465.79963
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36000 0.11443202 -3.0773212 0 -2.9796453 -0.16930354 468.00022
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37000 0.10847358 -3.0722351 0 -2.9796452 -0.40417498 466.35112
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38000 0.12257573 -3.0842762 0 -2.979649 -0.3539779 464.74783
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39000 0.10919826 -3.0728543 0 -2.9796458 -0.10190087 462.71616
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40000 0.11592052 -3.0785918 0 -2.9796454 -0.56392258 466.79575
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41000 0.1187654 -3.0810202 0 -2.9796454 -0.24959896 464.94494
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42000 0.11065271 -3.0740978 0 -2.9796478 -0.13938683 463.95585
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43000 0.11213075 -3.0753593 0 -2.9796477 -0.57295952 467.53433
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44000 0.11851463 -3.0808118 0 -2.9796511 -0.072822043 462.69799
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45000 0.11513293 -3.0779198 0 -2.9796456 -0.38690299 464.92762
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46000 0.11802643 -3.0727964 0 -2.9720524 -0.41876651 467.61475
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47000 0.10968445 -3.0767131 0 -2.9830896 0.00035992413 462.33575
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48000 0.10986927 -3.0768658 0 -2.9830845 -0.50973722 466.84125
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49000 0.11716516 -3.0730443 0 -2.9730355 -0.25528257 465.09708
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50000 0.114152 -3.0811614 0 -2.9837245 -0.25131852 463.16554
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51000 0.11151236 -3.0789097 0 -2.983726 -0.49587211 466.97181
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52000 0.12287592 -3.0773446 0 -2.9724612 -0.23319519 466.44897
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53000 0.12184618 -3.076465 0 -2.9724606 -0.32085107 465.19617
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54000 0.11183696 -3.067917 0 -2.9724562 -0.31965796 465.50492
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55000 0.11759344 -3.0728319 0 -2.9724575 -0.25579782 466.03182
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56000 0.11864906 -3.0737344 0 -2.9724589 -0.21452862 465.36224
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57000 0.12056652 -3.0753734 0 -2.9724613 -0.38889467 465.52022
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58000 0.12467619 -3.0788817 0 -2.9724617 -0.25977738 463.35348
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59000 0.1143898 -3.0802997 0 -2.9826599 -0.36709007 463.95776
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60000 0.11996036 -3.0850555 0 -2.9826607 -0.43924518 465.21821
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Loop time of 4.07843 on 1 procs for 30000 steps with 420 atoms
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Pair time (%) = 3.36245 (82.4448)
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Neigh time (%) = 0.0977137 (2.39587)
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Comm time (%) = 0.0594909 (1.45867)
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Outpt time (%) = 0.0712936 (1.74807)
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Other time (%) = 0.487476 (11.9525)
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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: 107 ave 107 max 107 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3565 ave 3565 max 3565 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3565
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Ave neighs/atom = 8.4881
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Neighbor list builds = 620
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Dangerous builds = 0
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