365 lines
15 KiB
Groff
365 lines
15 KiB
Groff
LAMMPS (15 Jan 2010)
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# 2d indenter simulation with minimization instead of dynamics
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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 * 1.0
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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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fix 2 lower setforce 0.0 0.0 0.0
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# indenter
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fix 5 all enforce2d
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# minimize with indenter
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thermo 10
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dump 1 all atom 10 dump.indent
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dump_modify 1 scale no
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
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10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
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20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
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30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
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40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
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50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
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60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833
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70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
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74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833
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Loop time of 0.088959 on 1 procs for 74 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-3.17275755126 -3.19084058073 -3.19084306284
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Force two-norm initial, final = 6.74302 0.560627
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Force max component initial, final = 1.46877 0.0659033
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Final line search alpha, max atom move = 0.00643442 0.00042405
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Iterations, force evaluations = 74 411
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Pair time (%) = 0.0751126 (84.4351)
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Neigh time (%) = 0.000599623 (0.674044)
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Comm time (%) = 0.000668287 (0.751231)
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Outpt time (%) = 0.00545979 (6.13742)
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Other time (%) = 0.0071187 (8.00223)
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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: 95 ave 95 max 95 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3580 ave 3580 max 3580 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3580
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Ave neighs/atom = 8.52381
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Neighbor list builds = 4
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Dangerous builds = 0
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fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254
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80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258
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90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565
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100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336
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110 0 -3.179003 0 -3.1778726 -0.34166119 435.98827
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120 0 -3.1801625 0 -3.1792123 -0.29565217 435.68653
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130 0 -3.1809815 0 -3.1802941 -0.20027291 434.85768
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140 0 -3.1811433 0 -3.1804117 -0.18410512 434.64012
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150 0 -3.1811799 0 -3.1804818 -0.17026693 433.50949
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153 0 -3.1811948 0 -3.1804962 -0.16744954 434.13212
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Loop time of 0.0948579 on 1 procs for 79 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.06241291025 -3.1804948246 -3.18049620256
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Force two-norm initial, final = 1731.02 0.685103
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Force max component initial, final = 1265.65 0.414535
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Final line search alpha, max atom move = 0.00404562 0.00167705
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Iterations, force evaluations = 79 395
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Pair time (%) = 0.0718243 (75.7178)
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Neigh time (%) = 0.00421 (4.43821)
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Comm time (%) = 0.000865698 (0.912626)
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Outpt time (%) = 0.0062809 (6.62137)
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Other time (%) = 0.011677 (12.31)
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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: 97 ave 97 max 97 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3588 ave 3588 max 3588 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3588
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Ave neighs/atom = 8.54286
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Neighbor list builds = 28
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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153 0 -3.1811948 0 -0.18603384 -0.16726967 434.59896
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160 0 -2.9090761 0 -2.6333579 2.1451765 434.59636
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170 0 -3.0415034 0 -3.0104612 1.5045655 434.58197
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180 0 -3.0884003 0 -3.0765732 1.2357823 434.6784
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190 0 -3.0994422 0 -3.0898461 1.1644145 435.33819
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200 0 -3.1014094 0 -3.0931133 1.1602171 435.31094
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210 0 -3.1020409 0 -3.0941305 1.1796845 435.31094
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218 0 -3.1023729 0 -3.0947356 1.2075369 432.58896
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Loop time of 0.0618999 on 1 procs for 65 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-0.186033840731 -3.09473282421 -3.09473557651
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Force two-norm initial, final = 1763.65 6.09015
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Force max component initial, final = 923.948 2.61452
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Final line search alpha, max atom move = 4.46936e-05 0.000116852
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Iterations, force evaluations = 65 254
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Pair time (%) = 0.0465016 (75.1239)
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Neigh time (%) = 0.00200272 (3.23541)
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Comm time (%) = 0.00054121 (0.874331)
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Outpt time (%) = 0.00475621 (7.68372)
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Other time (%) = 0.00809813 (13.0826)
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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: 3643 ave 3643 max 3643 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3643
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Ave neighs/atom = 8.67381
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Neighbor list builds = 13
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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218 0 -3.1023729 0 2.0539539 1.2038441 433.91592
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220 0 -2.922584 0 0.072390064 2.606152 433.91496
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230 0 -2.668658 0 -2.4566172 5.0174959 434.00333
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240 0 -2.8499593 0 -2.7922824 3.8552424 440.72122
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250 0 -2.9028377 0 -2.8796685 3.5246606 442.95305
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260 0 -2.9342106 0 -2.9178617 3.2306885 445.59917
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270 0 -2.9475552 0 -2.9337449 3.1112267 447.66501
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280 0 -2.9614138 0 -2.9474061 2.9766789 451.12838
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290 0 -2.9644522 0 -2.9524572 2.9277774 454.89085
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298 0 -2.9654767 0 -2.9534571 2.9061935 456.4284
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Loop time of 0.0732329 on 1 procs for 80 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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2.05395386014 -2.95345586858 -2.95345707065
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Force two-norm initial, final = 2336.86 4.81197
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Force max component initial, final = 1033.24 1.12466
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Final line search alpha, max atom move = 2.17025e-05 2.4408e-05
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Iterations, force evaluations = 80 284
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Pair time (%) = 0.0531411 (72.5646)
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Neigh time (%) = 0.00380373 (5.19402)
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Comm time (%) = 0.000705957 (0.96399)
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Outpt time (%) = 0.00632286 (8.63391)
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Other time (%) = 0.00925922 (12.6435)
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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: 3833 ave 3833 max 3833 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3833
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Ave neighs/atom = 9.12619
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Neighbor list builds = 24
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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298 0 -2.9654767 0 8.2210003 2.9190809 454.41334
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300 0 -2.7621216 0 4.5058916 4.4502299 454.06402
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310 0 -2.214107 0 -1.8570198 9.1404799 453.2056
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320 0 -2.5845517 0 -2.5003642 6.8124918 457.44092
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330 0 -2.6940218 0 -2.6550278 6.0220715 461.81499
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340 0 -2.7954773 0 -2.7771007 5.055505 471.64033
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350 0 -2.8359723 0 -2.8216608 4.7146597 474.53041
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360 0 -2.8707479 0 -2.8555086 4.3640206 478.44751
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370 0 -2.8985146 0 -2.8852323 4.1488357 478.96541
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380 0 -2.9184545 0 -2.9063577 4.0038867 478.57916
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390 0 -2.9534047 0 -2.9418684 3.7306329 478.56997
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400 0 -2.9709434 0 -2.9603236 3.5759737 478.77255
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410 0 -2.9762139 0 -2.9659699 3.5268712 478.77255
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420 0 -2.9788671 0 -2.968956 3.4863442 479.18382
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430 0 -2.9796162 0 -2.9696571 3.4698729 479.18382
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440 0 -2.9801268 0 -2.970104 3.4556705 479.22342
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450 0 -2.9805813 0 -2.9704955 3.4335489 479.40478
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451 0 -2.980582 0 -2.9704962 3.4334591 479.40478
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Loop time of 0.143739 on 1 procs for 153 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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8.22100033773 -2.97049550901 -2.97049619082
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Force two-norm initial, final = 3725.57 0.535854
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Force max component initial, final = 1501.58 0.219552
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Final line search alpha, max atom move = 0.00121662 0.000267111
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Iterations, force evaluations = 153 573
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Pair time (%) = 0.1072 (74.5799)
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Neigh time (%) = 0.00532103 (3.70187)
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Comm time (%) = 0.00130177 (0.905645)
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Outpt time (%) = 0.012485 (8.6859)
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Other time (%) = 0.0174308 (12.1267)
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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: 113 ave 113 max 113 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3785 ave 3785 max 3785 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3785
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Ave neighs/atom = 9.0119
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Neighbor list builds = 33
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36773 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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451 0 -2.980582 0 -2.3833646 3.4350302 479.18551
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460 0 -2.8726162 0 -2.8272473 4.5455716 479.15328
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470 0 -2.880565 0 -2.8535248 4.5703756 478.74101
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480 0 -2.8820115 0 -2.8592698 4.5733959 478.74101
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490 0 -2.8806998 0 -2.8620029 4.5816002 479.87472
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491 0 -2.8807073 0 -2.8620055 4.5815308 479.87472
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Loop time of 0.0422289 on 1 procs for 40 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.3833646405 -2.86200293449 -2.86200547976
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Force two-norm initial, final = 522.804 3.78998
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Force max component initial, final = 231.873 0.638251
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Final line search alpha, max atom move = 7.15826e-05 4.56877e-05
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Iterations, force evaluations = 40 170
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Pair time (%) = 0.0322249 (76.31)
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Neigh time (%) = 0.000953674 (2.25834)
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Comm time (%) = 0.000345945 (0.819214)
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Outpt time (%) = 0.00312161 (7.39212)
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Other time (%) = 0.00558281 (13.2203)
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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: 113 ave 113 max 113 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4067 ave 4067 max 4067 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4067
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Ave neighs/atom = 9.68333
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Neighbor list builds = 6
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36773 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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491 0 -2.8807073 0 -2.1679819 4.585633 479.44543
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500 0 -2.7532686 0 -2.6702214 5.8020159 479.5121
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510 0 -2.7503354 0 -2.7138407 5.932494 479.61846
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520 0 -2.7762288 0 -2.7491112 5.7938294 480.0732
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530 0 -2.7912456 0 -2.7629051 5.6519868 481.65929
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540 0 -2.7986214 0 -2.7689174 5.5487195 483.15954
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550 0 -2.8050648 0 -2.7765976 5.4825686 482.84908
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560 0 -2.8105668 0 -2.7811537 5.4261717 483.24902
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570 0 -2.8130782 0 -2.7833598 5.3724934 484.13871
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580 0 -2.8171444 0 -2.7862871 5.2950558 484.30407
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590 0 -2.8259537 0 -2.793999 5.1030432 486.0986
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600 0 -2.8285456 0 -2.7965844 5.0684096 485.81809
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610 0 -2.8323363 0 -2.8002701 4.9995343 486.51289
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620 0 -2.8337937 0 -2.8012385 4.9643771 486.51289
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628 0 -2.834416 0 -2.8018669 4.9220004 488.51178
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Loop time of 0.146192 on 1 procs for 137 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.16798187419 -2.80186509344 -2.8018668598
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Force two-norm initial, final = 566.719 1.92909
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Force max component initial, final = 248.893 0.49499
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Final line search alpha, max atom move = 0.000196603 9.73165e-05
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Iterations, force evaluations = 137 595
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Pair time (%) = 0.113372 (77.5503)
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Neigh time (%) = 0.00388694 (2.65879)
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Comm time (%) = 0.00123096 (0.842012)
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Outpt time (%) = 0.0100591 (6.88075)
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Other time (%) = 0.0176427 (12.0682)
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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: 113 ave 113 max 113 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4102 ave 4102 max 4102 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4102
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Ave neighs/atom = 9.76667
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Neighbor list builds = 24
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Dangerous builds = 0
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