forked from lijiext/lammps
169 lines
7.6 KiB
Groff
169 lines
7.6 KiB
Groff
LAMMPS (1 Oct 2006)
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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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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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2 by 2 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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temperature new mobile full
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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 = 1.44615 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 0.11576832 -3.0966334 0 -2.9978168 -0.24095347 250.17681
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2000 0.11528823 -3.0962223 0 -2.9978155 -0.45030047 250.45856
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3000 0.11379051 -3.0840496 0 -2.9869213 -0.5022142 251.7439
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4000 0.11595816 -3.085882 0 -2.9869034 -0.047829504 249.09265
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5000 0.11272851 -3.0844605 0 -2.9882386 -0.57244294 252.48573
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6000 0.12387775 -3.0900283 0 -2.9842898 0.0072734647 249.1402
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7000 0.1113616 -3.0914902 0 -2.9964351 -0.12742916 250.29327
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8000 0.1167364 -3.0879355 0 -2.9882926 0.20678001 250.17825
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9000 0.11504768 -3.0918767 0 -2.9936753 0.35261539 249.40265
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10000 0.11864876 -3.0776022 0 -2.976327 0.45724638 249.80407
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11000 0.12749806 -3.0769801 0 -2.9681514 0.7106404 248.1776
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12000 0.11068569 -3.0664256 0 -2.9719474 0.77940328 248.88714
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13000 0.11341038 -3.0596733 0 -2.9628694 1.1566167 249.36303
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14000 0.1176102 -3.058063 0 -2.9576743 1.2083864 249.05567
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15000 0.12582681 -3.054119 0 -2.9467168 1.052489 254.01805
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16000 0.11716135 -3.0359809 0 -2.9359753 1.1111189 259.94911
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17000 0.11836201 -3.0276208 0 -2.9265904 1.0821175 257.98321
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18000 0.12271549 -3.0171543 0 -2.9124079 1.5119093 264.99586
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19000 0.11746211 -3.0102935 0 -2.9100312 1.6305879 267.60889
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20000 0.12090524 -2.9967767 0 -2.8935754 1.7995263 268.87142
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21000 0.12612028 -2.994907 0 -2.8872544 1.8540136 271.56724
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22000 0.1167364 -2.9800486 0 -2.8804058 1.5103597 276.50496
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23000 0.11371517 -3.0043157 0 -2.9072517 1.1335811 275.4202
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24000 0.12132941 -3.0096869 0 -2.9061236 1.4605526 274.49424
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25000 0.12720095 -3.0069871 0 -2.898412 1.6853695 271.79073
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26000 0.11378571 -2.9920984 0 -2.8949742 1.5810259 275.70735
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27000 0.12075739 -2.9937473 0 -2.8906722 1.1417712 284.83703
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28000 0.11405151 -2.9959463 0 -2.8985951 1.1975088 282.69832
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29000 0.11973002 -2.9904314 0 -2.8882333 0.95237047 287.29831
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30000 0.11503912 -2.9700786 0 -2.8718845 1.3547537 288.9147
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Loop time of 6.5358 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.41006 (21.5744)
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Neigh time (%) = 0.0485178 (0.742339)
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Comm time (%) = 3.8256 (58.533)
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Outpt time (%) = 0.108883 (1.66595)
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Other time (%) = 1.14274 (17.4844)
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Nlocal: 105 ave 125 max 84 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 94.5 ave 103 max 86 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 921.75 ave 1178 max 667 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3687
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Ave neighs/atom = 8.77857
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Neighbor list builds = 617
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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 = 1.44672 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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30000 0.11503912 -2.9700786 0 -2.8718845 1.3561767 288.61154
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31000 0.11044364 -3.0076121 0 -2.9133406 -0.52779902 292.44389
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32000 0.12019156 -2.9928375 0 -2.8902454 -0.4563394 294.0201
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33000 0.11776824 -3.0170498 0 -2.9165262 0.23283576 288.29221
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34000 0.11371582 -3.0135113 0 -2.9164467 0.0061511438 287.56456
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35000 0.11235735 -3.0121578 0 -2.9162528 -0.46926625 292.5539
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36000 0.1167364 -3.0268323 0 -2.9271895 0.060047839 287.80848
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37000 0.11117485 -3.022005 0 -2.9271093 -0.118142 289.78382
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38000 0.10552007 -3.0174083 0 -2.9273394 -0.6700554 288.73054
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39000 0.12214122 -3.0318714 0 -2.9276151 -0.020293363 284.90615
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40000 0.1167364 -3.0374431 0 -2.9378003 -0.2576625 282.39621
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41000 0.12078959 -3.0407878 0 -2.9376852 -0.32963004 283.00597
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42000 0.12532766 -3.0592415 0 -2.9522654 -0.13855832 275.59038
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43000 0.12195787 -3.0696533 0 -2.9655536 -0.59184637 276.4371
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44000 0.11819255 -3.0663983 0 -2.9655125 -0.40728614 275.67698
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45000 0.11276783 -3.0618054 0 -2.96555 -0.10571263 272.71725
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46000 0.11003631 -3.0594741 0 -2.9655503 -0.3808265 275.07036
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47000 0.11854167 -3.0792116 0 -2.9780278 -0.40824195 274.01648
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48000 0.10827298 -3.0704447 0 -2.978026 -0.22213637 271.58418
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49000 0.10975304 -3.0717077 0 -2.9780256 -0.4821176 274.12844
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50000 0.11981935 -3.0677955 0 -2.9655211 -0.26816116 274.19059
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51000 0.12079404 -3.0686263 0 -2.9655199 -0.33188148 274.5802
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52000 0.11731632 -3.076662 0 -2.9765241 -0.48748579 274.88209
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53000 0.11451375 -3.0742688 0 -2.9765231 -0.25944149 274.6574
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54000 0.11308706 -3.0730497 0 -2.9765218 -0.44356549 274.44162
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55000 0.11323885 -3.07318 0 -2.9765225 -0.34236444 275.44349
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56000 0.11199118 -3.072113 0 -2.9765205 -0.33585978 274.06495
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57000 0.11740244 -3.0767352 0 -2.9765239 -0.59185176 275.0556
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58000 0.1159403 -3.0755277 0 -2.9765644 -0.28617471 274.30591
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59000 0.12463828 -3.0829133 0 -2.9765256 -0.40473725 273.86499
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60000 0.12095326 -3.069233 0 -2.9659907 -0.39935619 276.71426
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Loop time of 6.56165 on 4 procs for 30000 steps with 420 atoms
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Pair time (%) = 1.39105 (21.1996)
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Neigh time (%) = 0.0485317 (0.739626)
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Comm time (%) = 3.91511 (59.6666)
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Outpt time (%) = 0.117233 (1.78663)
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Other time (%) = 1.08973 (16.6075)
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Nlocal: 105 ave 120 max 86 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Nghost: 87 ave 92 max 84 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 892.5 ave 1086 max 676 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 3570
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Ave neighs/atom = 8.5
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Neighbor list builds = 625
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Dangerous builds = 0
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