371 lines
16 KiB
Groff
371 lines
16 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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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 = 2.36247 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 -0.78391528 435.53833
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70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
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74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
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Loop time of 0.246888 on 4 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 -3.19084058192 -3.19084306553
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Force two-norm initial, final = 6.74302 0.560405
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Force max component initial, final = 1.46877 0.0658777
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Final line search alpha, max atom move = 0.00643452 0.000423891
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Iterations, force evaluations = 74 411
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Pair time (%) = 0.0227443 (9.21238)
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Neigh time (%) = 0.000197589 (0.0800319)
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Comm time (%) = 0.126274 (51.1464)
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Outpt time (%) = 0.0109727 (4.44439)
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Other time (%) = 0.0866994 (35.1168)
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Nlocal: 105 ave 110 max 99 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 84 ave 90 max 79 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 895 ave 909 max 887 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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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 = 2.36247 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
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80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
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90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
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100 0 -3.1770919 0 -3.1759284 -0.36787365 436.0732
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110 0 -3.1795983 0 -3.1785044 -0.32332681 435.97859
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120 0 -3.180804 0 -3.180035 -0.20922183 435.10072
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130 0 -3.1809911 0 -3.1802835 -0.19956075 434.94438
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140 0 -3.1812658 0 -3.1804986 -0.15369335 433.43512
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146 0 -3.1812455 0 -3.1805445 -0.14839824 435.00934
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Loop time of 0.244992 on 4 procs for 72 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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-2.06241374157 -3.18054133059 -3.18054446743
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Force two-norm initial, final = 1731.02 0.676007
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Force max component initial, final = 1265.65 0.173903
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Final line search alpha, max atom move = 0.00387145 0.000673254
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Iterations, force evaluations = 72 345
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Pair time (%) = 0.0189722 (7.744)
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Neigh time (%) = 0.000907362 (0.370364)
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Comm time (%) = 0.109216 (44.5793)
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Outpt time (%) = 0.0110395 (4.50607)
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Other time (%) = 0.104857 (42.8003)
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Nlocal: 105 ave 112 max 100 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 90 ave 91 max 87 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 898.5 ave 1008 max 803 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3594
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Ave neighs/atom = 8.55714
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Neighbor list builds = 19
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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 = 2.36255 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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146 0 -3.1812455 0 -0.19421025 -0.14865569 434.25598
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150 0 -3.014014 0 -2.150849 1.2739028 434.25631
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160 0 -3.0201036 0 -2.9704071 1.6341186 434.25887
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170 0 -3.0776968 0 -3.0613388 1.3034529 434.25929
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180 0 -3.0967588 0 -3.0866334 1.1860423 434.48981
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190 0 -3.1005652 0 -3.0919539 1.173751 435.09317
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196 0 -3.1017505 0 -3.0934822 1.1684119 435.09317
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Loop time of 0.126112 on 4 procs for 50 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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-0.194210248978 -3.09347927442 -3.09348223433
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Force two-norm initial, final = 1761.49 4.17181
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Force max component initial, final = 925.173 0.656203
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Final line search alpha, max atom move = 6.95708e-05 4.56525e-05
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Iterations, force evaluations = 50 167
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Pair time (%) = 0.00918353 (7.28204)
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Neigh time (%) = 0.00046593 (0.369457)
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Comm time (%) = 0.0530897 (42.0973)
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Outpt time (%) = 0.00773758 (6.13548)
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Other time (%) = 0.0556353 (44.1158)
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Nlocal: 105 ave 112 max 100 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 94.5 ave 97 max 93 min
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Histogram: 1 0 2 0 0 0 0 0 0 1
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Neighs: 917 ave 1007 max 843 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3668
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Ave neighs/atom = 8.73333
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Neighbor list builds = 10
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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 = 2.36255 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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196 0 -3.1017505 0 2.1127939 1.1699413 434.52439
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200 0 -2.7394854 0 -1.0892906 4.0030636 434.52138
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210 0 -2.7544814 0 -2.577826 4.4052563 436.40456
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220 0 -2.8579353 0 -2.8074636 3.7804661 439.78822
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230 0 -2.9022246 0 -2.8784961 3.4821675 443.55437
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240 0 -2.9305421 0 -2.9126522 3.2316165 445.02349
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250 0 -2.9448077 0 -2.9342638 3.1036978 445.38017
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260 0 -2.9566418 0 -2.9487878 2.9448267 447.26452
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270 0 -2.9806907 0 -2.9726111 2.6661854 451.51922
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280 0 -3.013399 0 -3.0078799 2.3765866 454.51723
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288 0 -3.0156794 0 -3.0100369 2.3566078 454.38651
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Loop time of 0.219116 on 4 procs for 92 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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2.11279386005 -3.01003409316 -3.01003689972
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Force two-norm initial, final = 2354.19 10.6992
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Force max component initial, final = 1030.75 2.3669
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Final line search alpha, max atom move = 1.01822e-05 2.41002e-05
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Iterations, force evaluations = 92 281
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Pair time (%) = 0.0156299 (7.13319)
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Neigh time (%) = 0.00118351 (0.54013)
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Comm time (%) = 0.0921606 (42.0602)
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Outpt time (%) = 0.0140008 (6.38967)
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Other time (%) = 0.0961409 (43.8768)
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Nlocal: 105 ave 112 max 100 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 96.5 ave 103 max 92 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Neighs: 944.25 ave 1053 max 860 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 3777
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Ave neighs/atom = 8.99286
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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 = 2.36262 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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288 0 -3.0156794 0 7.1171473 2.3555051 454.59923
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290 0 -2.8452078 0 3.5864588 3.6844427 454.59834
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300 0 -2.4748788 0 -2.0951207 7.1542954 454.57168
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310 0 -2.6443354 0 -2.5599454 6.2217659 455.28113
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320 0 -2.7292243 0 -2.6964225 5.5592489 460.55651
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330 0 -2.843175 0 -2.8202032 4.6458399 462.77621
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340 0 -2.8828279 0 -2.8618415 4.2253457 464.38774
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350 0 -2.9314767 0 -2.9140209 3.6430932 466.80255
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360 0 -2.951292 0 -2.9358399 3.4523563 466.97017
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370 0 -2.9671005 0 -2.9510401 3.3004621 468.29617
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380 0 -2.973776 0 -2.957996 3.2306532 468.82687
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390 0 -2.9835714 0 -2.9670369 3.1607664 468.75897
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400 0 -2.9932702 0 -2.977073 3.0666646 469.88321
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410 0 -2.9973126 0 -2.9803761 3.0069895 470.27542
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420 0 -2.9984004 0 -2.9811103 2.9747758 471.11611
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422 0 -2.9983819 0 -2.981117 2.9749319 471.11611
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Loop time of 0.350343 on 4 procs for 134 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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7.11714730709 -2.98111566911 -2.98111697463
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Force two-norm initial, final = 3561.96 4.0693
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Force max component initial, final = 1428.53 0.756423
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Final line search alpha, max atom move = 3.21187e-05 2.42953e-05
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Iterations, force evaluations = 134 463
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Pair time (%) = 0.026032 (7.43045)
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Neigh time (%) = 0.00179356 (0.511946)
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Comm time (%) = 0.148482 (42.3818)
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Outpt time (%) = 0.0216332 (6.17487)
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Other time (%) = 0.152402 (43.5009)
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Nlocal: 105 ave 121 max 90 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 95.5 ave 104 max 88 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 967.75 ave 1191 max 736 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3871
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Ave neighs/atom = 9.21667
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Neighbor list builds = 34
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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 = 2.36296 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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422 0 -2.9983819 0 -2.4247091 2.976748 470.82869
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430 0 -2.8725327 0 -2.7997215 4.093326 470.87233
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440 0 -2.8860983 0 -2.8443512 4.05638 471.21959
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450 0 -2.8837069 0 -2.8563965 4.0883499 472.2015
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460 0 -2.8870396 0 -2.8614394 4.0398397 472.60855
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470 0 -2.8915759 0 -2.8693237 3.944498 474.43122
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480 0 -2.8940851 0 -2.8749099 3.8294703 476.5633
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490 0 -2.8958201 0 -2.8779389 3.7886654 476.98929
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500 0 -2.8985129 0 -2.882209 3.718154 476.98929
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510 0 -2.9021532 0 -2.8876383 3.6192332 478.74191
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520 0 -2.9053108 0 -2.8905916 3.5389784 481.11522
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530 0 -2.9159143 0 -2.8998435 3.2913534 484.3153
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540 0 -2.9333582 0 -2.9170394 3.1513222 484.85518
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550 0 -2.98876 0 -2.9767979 2.671911 490.94952
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560 0 -3.0072462 0 -2.9963022 2.5412341 493.20873
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570 0 -3.0160445 0 -3.0048815 2.4187632 494.7112
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580 0 -3.0190419 0 -3.00767 2.3711144 494.37115
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590 0 -3.0231749 0 -3.0121455 2.2881615 495.84889
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600 0 -3.0334658 0 -3.0232212 2.1610123 496.09973
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610 0 -3.0358972 0 -3.0252764 2.1419621 495.71362
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618 0 -3.0361541 0 -3.0256331 2.1374199 496.04168
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Loop time of 0.613937 on 4 procs for 196 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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-2.42470908258 -3.02563262554 -3.02563311224
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Force two-norm initial, final = 508.719 2.98428
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Force max component initial, final = 211.612 0.537959
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Final line search alpha, max atom move = 2.26792e-05 1.22005e-05
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Iterations, force evaluations = 196 858
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Pair time (%) = 0.0481284 (7.83931)
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Neigh time (%) = 0.00212854 (0.346704)
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Comm time (%) = 0.271916 (44.2906)
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Outpt time (%) = 0.0292426 (4.76313)
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Other time (%) = 0.262521 (42.7602)
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Nlocal: 105 ave 124 max 88 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 98 ave 107 max 90 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 942.25 ave 1161 max 713 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3769
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Ave neighs/atom = 8.97381
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Neighbor list builds = 40
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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 = 2.36306 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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618 0 -3.0361541 0 -2.4579655 2.138849 495.71024
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620 0 -2.9288993 0 -2.7516494 2.9847946 495.71314
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630 0 -2.9388109 0 -2.8894904 3.1001401 495.97031
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640 0 -2.9361404 0 -2.9095486 3.1723056 496.20922
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650 0 -2.9407328 0 -2.9154647 3.1523225 496.11805
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660 0 -2.9420684 0 -2.9207628 3.1714113 495.89076
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670 0 -2.9441863 0 -2.9221769 3.1712165 495.45823
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680 0 -2.9436435 0 -2.9227436 3.1961543 494.63144
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682 0 -2.9436428 0 -2.9227484 3.1915839 495.34378
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Loop time of 0.22681 on 4 procs for 64 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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-2.45796553801 -2.92274687021 -2.92274841293
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Force two-norm initial, final = 515.393 3.46718
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Force max component initial, final = 248.949 0.912949
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Final line search alpha, max atom move = 4.9235e-05 4.4949e-05
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Iterations, force evaluations = 64 317
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Pair time (%) = 0.0175934 (7.7569)
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Neigh time (%) = 0.00111032 (0.489537)
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Comm time (%) = 0.101238 (44.6355)
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Outpt time (%) = 0.0110177 (4.85768)
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Other time (%) = 0.0958505 (42.2604)
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Nlocal: 105 ave 123 max 86 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 98.25 ave 109 max 87 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 968 ave 1232 max 719 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3872
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Ave neighs/atom = 9.21905
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Neighbor list builds = 21
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Dangerous builds = 0
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