forked from lijiext/lammps
375 lines
16 KiB
Groff
375 lines
16 KiB
Groff
LAMMPS (21 May 2008)
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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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2 by 2 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 = 2.13359 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 -3.1805305 0 -3.1805305 -1.3022518 440.53426
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20 0 -3.1852211 0 -3.1852211 -1.1504773 438.82144
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30 0 -3.1897313 0 -3.1897313 -0.89994803 435.57358
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40 0 -3.1905969 0 -3.1905969 -0.79831934 435.57358
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50 0 -3.1908121 0 -3.1908121 -0.74804622 435.57358
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60 0 -3.1909265 0 -3.1909265 -0.69982255 435.57358
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62 0 -3.1909324 0 -3.1909324 -0.69984937 435.57358
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Loop time of 0.195302 on 4 procs for 62 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 -3.19093059349 -3.19093241947
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Force two-norm initial, final = 6.74302 0.389376
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Force max component initial, final = 1.46877 0.0465566
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Final line search alpha, max atom move = 0.00891891 0.000415234
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Iterations, force evaluations = 62 337
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Pair time (%) = 0.0169503 (8.67903)
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Neigh time (%) = 0.000139177 (0.0712624)
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Comm time (%) = 0.102262 (52.3607)
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Outpt time (%) = 0.00876337 (4.48709)
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Other time (%) = 0.0671875 (34.4019)
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Nlocal: 105 ave 113 max 98 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Nghost: 84 ave 91 max 76 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Neighs: 895 ave 916 max 868 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 3580
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Ave neighs/atom = 8.52381
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Neighbor list builds = 3
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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 = 2.1337 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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62 0 -3.1909324 0 -2.1616994 -0.69975283 435.63367
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70 0 -3.1623092 0 -3.1567788 -0.29850166 435.63305
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80 0 -3.1762926 0 -3.1748715 -0.35755222 435.96901
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90 0 -3.1789632 0 -3.1779258 -0.32349148 435.69881
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100 0 -3.1799259 0 -3.1789996 -0.29722727 435.53439
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110 0 -3.1806761 0 -3.1797642 -0.25692976 435.13697
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120 0 -3.1809142 0 -3.1801529 -0.22277366 434.45467
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130 0 -3.1812045 0 -3.1804711 -0.17432467 434.93849
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133 0 -3.1811808 0 -3.180483 -0.17028649 434.93849
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Loop time of 0.244739 on 4 procs for 71 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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-2.16169943481 -3.18048036213 -3.18048296345
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Force two-norm initial, final = 1631.5 0.578482
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Force max component initial, final = 1199.98 0.329125
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Final line search alpha, max atom move = 0.00349203 0.00114931
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Iterations, force evaluations = 71 355
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Pair time (%) = 0.017894 (7.31145)
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Neigh time (%) = 0.0011586 (0.4734)
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Comm time (%) = 0.112865 (46.1166)
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Outpt time (%) = 0.0102966 (4.20717)
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Other time (%) = 0.102525 (41.8914)
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Nlocal: 105 ave 111 max 97 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Nghost: 87.5 ave 94 max 83 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Neighs: 899.5 ave 999 max 780 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 3598
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Ave neighs/atom = 8.56667
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Neighbor list builds = 26
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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 = 2.1337 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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133 0 -3.1811808 0 -0.18671581 -0.17039738 434.65545
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140 0 -2.9568412 0 -2.6132958 1.8016846 434.65108
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150 0 -3.0386882 0 -2.9999474 1.4984083 434.62898
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160 0 -3.0826407 0 -3.0685811 1.2551644 434.57947
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170 0 -3.0981887 0 -3.088612 1.1595488 434.77255
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180 0 -3.1008782 0 -3.092831 1.1609479 435.01081
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190 0 -3.1020574 0 -3.0940645 1.1745346 433.50297
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Loop time of 0.151218 on 4 procs for 57 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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-0.186715805594 -3.09406360571 -3.09406448654
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Force two-norm initial, final = 1763.46 2.8639
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Force max component initial, final = 923.871 0.542549
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Final line search alpha, max atom move = 4.44737e-05 2.41292e-05
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Iterations, force evaluations = 57 213
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Pair time (%) = 0.0106732 (7.05812)
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Neigh time (%) = 0.000609338 (0.402953)
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Comm time (%) = 0.0673354 (44.5286)
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Outpt time (%) = 0.00733972 (4.85372)
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Other time (%) = 0.0652606 (43.1566)
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Nlocal: 105 ave 111 max 100 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 95 ave 97 max 94 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Neighs: 919.25 ave 1002 max 841 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3677
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Ave neighs/atom = 8.75476
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Neighbor list builds = 14
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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 = 2.1337 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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190 0 -3.1020574 0 2.0879207 1.1717514 434.53266
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200 0 -2.6526837 0 -2.2204899 4.9402286 434.50195
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210 0 -2.8249714 0 -2.7487333 3.9661938 440.62768
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220 0 -2.8949553 0 -2.8686149 3.5486763 442.64135
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230 0 -2.9341012 0 -2.918716 3.2037914 445.61973
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240 0 -2.945263 0 -2.9321043 3.1039145 447.45331
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250 0 -2.951342 0 -2.9386967 3.0244918 449.75516
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260 0 -2.9621939 0 -2.9504774 2.8850797 454.0499
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270 0 -2.9688775 0 -2.9574839 2.8368447 456.93443
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280 0 -2.9734478 0 -2.96335 2.7700408 459.48311
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290 0 -2.9847809 0 -2.9764627 2.6320292 459.48311
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300 0 -3.0040805 0 -2.9959046 2.3950577 463.79192
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310 0 -3.0341912 0 -3.0273837 1.9732267 467.79314
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320 0 -3.0731303 0 -3.0655636 1.4582214 468.69565
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330 0 -3.0926057 0 -3.0874424 1.319003 469.93704
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340 0 -3.107211 0 -3.1011349 1.1546194 469.95306
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350 0 -3.1108793 0 -3.1046768 1.1127509 470.06157
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360 0 -3.1117881 0 -3.1054768 1.082638 470.06157
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364 0 -3.1119921 0 -3.1056 1.0764114 470.64428
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Loop time of 0.442124 on 4 procs for 174 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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2.0879207472 -3.10559786164 -3.1056000465
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Force two-norm initial, final = 2347.57 1.55187
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Force max component initial, final = 1040.59 0.272401
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Final line search alpha, max atom move = 0.000362691 9.87974e-05
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Iterations, force evaluations = 174 627
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Pair time (%) = 0.0312243 (7.06233)
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Neigh time (%) = 0.00168264 (0.380581)
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Comm time (%) = 0.194638 (44.0235)
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Outpt time (%) = 0.0250429 (5.66422)
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Other time (%) = 0.189536 (42.8694)
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Nlocal: 105 ave 124 max 88 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Nghost: 91 ave 101 max 83 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Neighs: 895.75 ave 1115 max 701 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3583
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Ave neighs/atom = 8.53095
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Neighbor list builds = 37
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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 = 2.13412 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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364 0 -3.1119921 0 5.298237 1.0771566 470.31871
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370 0 -2.4706074 0 -0.46762265 5.6645357 470.32512
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380 0 -2.5654967 0 -2.2868489 5.7091963 472.21069
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390 0 -2.7900999 0 -2.7382868 4.3936563 475.50311
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400 0 -2.8964643 0 -2.8678983 3.6413245 478.51257
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410 0 -2.9215437 0 -2.9039148 3.4292005 481.10502
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420 0 -2.932025 0 -2.9189824 3.3118799 481.94612
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430 0 -2.9441386 0 -2.9331795 3.0690119 486.08079
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440 0 -2.9535012 0 -2.9448517 2.894999 486.93505
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450 0 -2.9655482 0 -2.9565479 2.764485 487.55059
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460 0 -2.9781289 0 -2.9685763 2.6237204 488.19495
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470 0 -2.9855619 0 -2.9749667 2.5373271 488.87918
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480 0 -2.9979445 0 -2.9871212 2.4094118 488.39681
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490 0 -3.0061397 0 -2.9952104 2.3160128 488.96413
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500 0 -3.0277451 0 -3.0182291 2.1035708 489.43065
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510 0 -3.0325642 0 -3.0225811 2.0403541 489.96211
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520 0 -3.036465 0 -3.0258406 1.9813961 490.66038
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Loop time of 0.398392 on 4 procs for 156 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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5.29823695273 -3.02584005386 -3.02584061747
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Force two-norm initial, final = 3139.62 3.91937
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Force max component initial, final = 1384.24 0.791964
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Final line search alpha, max atom move = 1.53242e-05 1.21362e-05
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Iterations, force evaluations = 156 554
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Pair time (%) = 0.0276904 (6.95053)
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Neigh time (%) = 0.0014354 (0.360298)
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Comm time (%) = 0.177661 (44.5945)
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Outpt time (%) = 0.0231554 (5.81222)
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Other time (%) = 0.16845 (42.2825)
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Nlocal: 105 ave 120 max 88 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 93.75 ave 101 max 86 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 932.5 ave 1122 max 719 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 3730
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Ave neighs/atom = 8.88095
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Neighbor list builds = 32
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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 = 2.13417 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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520 0 -3.036465 0 -2.5645975 1.9835257 490.13358
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530 0 -2.9573732 0 -2.9070091 2.8284983 490.25643
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540 0 -2.9588212 0 -2.9314259 2.8725676 490.27534
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550 0 -2.9610691 0 -2.9402566 2.8788187 489.96007
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555 0 -2.961503 0 -2.9405195 2.8746792 490.02321
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Loop time of 0.102779 on 4 procs for 35 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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-2.56459752176 -2.94051952347 -2.94051952521
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Force two-norm initial, final = 435.594 4.76669
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Force max component initial, final = 239.583 0.740992
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Final line search alpha, max atom move = 3.21755e-08 2.38418e-08
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Iterations, force evaluations = 35 162
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Pair time (%) = 0.00810117 (7.88211)
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Neigh time (%) = 0.000264108 (0.256967)
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Comm time (%) = 0.0478805 (46.5859)
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Outpt time (%) = 0.00421453 (4.10057)
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Other time (%) = 0.0423188 (41.1745)
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Nlocal: 105 ave 122 max 87 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 94.25 ave 103 max 85 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Neighs: 967.5 ave 1175 max 732 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 3870
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Ave neighs/atom = 9.21429
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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 = 2.13417 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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555 0 -2.961503 0 -2.2877493 2.8751077 489.95017
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560 0 -2.8344545 0 -2.7178932 4.0070178 489.9685
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570 0 -2.8416708 0 -2.7942509 4.0898832 489.94064
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580 0 -2.8533166 0 -2.8157525 4.037354 490.08268
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590 0 -2.8684931 0 -2.8438659 3.9512523 491.28069
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600 0 -2.8931986 0 -2.873389 3.6795318 495.68999
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610 0 -2.9185227 0 -2.9031181 3.4245451 501.20762
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620 0 -2.9459421 0 -2.9340958 3.1457774 506.56569
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630 0 -2.9664702 0 -2.9555106 2.9687571 508.81195
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640 0 -2.9825303 0 -2.972447 2.8299588 511.123
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650 0 -2.9898857 0 -2.9793125 2.7459514 512.06965
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660 0 -2.9972242 0 -2.9861323 2.6336573 513.79477
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670 0 -3.0011334 0 -2.9898313 2.5703138 514.08613
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680 0 -3.0047158 0 -2.9928666 2.5186384 514.30437
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690 0 -3.006177 0 -2.9941837 2.5029598 513.35582
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700 0 -3.0070307 0 -2.99484 2.4844535 513.35582
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710 0 -3.0085036 0 -2.9958931 2.4321016 514.61101
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720 0 -3.0091542 0 -2.9962012 2.3910347 517.24803
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730 0 -3.0092026 0 -2.9963461 2.3934124 515.38352
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740 0 -3.0095191 0 -2.9964638 2.3793318 515.38352
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748 0 -3.0095449 0 -2.9965397 2.3669912 517.32503
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Loop time of 0.552679 on 4 procs for 193 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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-2.28774930201 -2.99653743495 -2.99653965384
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Force two-norm initial, final = 527.637 0.855847
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Force max component initial, final = 237.878 0.232991
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Final line search alpha, max atom move = 0.00111439 0.000259642
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Iterations, force evaluations = 193 821
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Pair time (%) = 0.0397109 (7.18517)
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Neigh time (%) = 0.00146961 (0.265907)
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Comm time (%) = 0.267403 (48.3831)
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Outpt time (%) = 0.0289575 (5.23948)
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Other time (%) = 0.215138 (38.9263)
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Nlocal: 105 ave 132 max 79 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 96.5 ave 112 max 82 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 928.25 ave 1222 max 648 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3713
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Ave neighs/atom = 8.84048
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Neighbor list builds = 33
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Dangerous builds = 0
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