406 lines
18 KiB
Groff
406 lines
18 KiB
Groff
LAMMPS (1 Feb 2014)
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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 MPI 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 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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minimize 1.0e-6 1.0e-6 1000 1000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74739 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 -1.5977027 444.53333
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10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
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20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
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30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
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40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
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50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
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60 0 -3.1906458 0 -3.1906458 -0.78376348 435.62268
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70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
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74 0 -3.1908431 0 -3.1908431 -0.73877366 435.62268
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Loop time of 0.0168951 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 (%) = 0.00975549 (57.7417)
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Neigh time (%) = 0.000121534 (0.719346)
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Comm time (%) = 0.00325423 (19.2615)
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Outpt time (%) = 0.00011605 (0.686889)
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Other time (%) = 0.00364774 (21.5906)
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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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variable k equal 5000.0/xlat
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variable k1 equal 1000.0/xlat
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fix 4 all indent $k sphere 10 13.0 0 6.0
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fix 4 all indent 4414.24643457407 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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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74739 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 -0.73807188 436.03689
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80 0 -3.1521235 0 -3.1418193 -0.26103149 436.03693
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90 0 -3.1725009 0 -3.1715057 -0.36498447 436.19
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100 0 -3.1770919 0 -3.1759284 -0.3678025 436.15756
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110 0 -3.1795983 0 -3.1785044 -0.32326426 436.06295
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120 0 -3.180804 0 -3.180035 -0.20918126 435.18508
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130 0 -3.1809911 0 -3.1802835 -0.19952199 435.02873
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140 0 -3.1812648 0 -3.1804983 -0.1536603 433.52101
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146 0 -3.1812507 0 -3.1805455 -0.14792876 435.60369
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Loop time of 0.0170696 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 -3.1805424084 -3.18054549688
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Force two-norm initial, final = 1731.02 0.648868
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Force max component initial, final = 1265.65 0.243588
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Final line search alpha, max atom move = 0.00411247 0.00100175
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Iterations, force evaluations = 72 345
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Pair time (%) = 0.00818044 (47.9241)
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Neigh time (%) = 0.000614583 (3.60046)
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Comm time (%) = 0.00340056 (19.9218)
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Outpt time (%) = 0.000127673 (0.747957)
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Other time (%) = 0.00474632 (27.8057)
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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: 93 ave 95 max 90 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 900.5 ave 991 max 795 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Total # of neighbors = 3602
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Ave neighs/atom = 8.57619
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Neighbor list builds = 20
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 12.5 0 6.0
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fix 4 all indent 882.849286914813 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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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74739 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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146 0 -3.1812507 0 -0.19362668 -0.14835915 434.34002
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150 0 -3.0139224 0 -2.1509399 1.2746122 434.3403
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160 0 -3.0194803 0 -2.9695748 1.6379418 434.34235
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170 0 -3.0791621 0 -3.0643991 1.2982776 434.34066
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180 0 -3.0976992 0 -3.0876817 1.1785055 434.99297
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190 0 -3.1011034 0 -3.0933162 1.177501 434.36151
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196 0 -3.101384 0 -3.093552 1.1763591 434.56832
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Loop time of 0.00935769 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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-0.193626681647 -3.09355173343 -3.09355201119
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Force two-norm initial, final = 1761.84 3.77378
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Force max component initial, final = 925.281 0.741268
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Final line search alpha, max atom move = 8.16442e-06 6.05202e-06
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Iterations, force evaluations = 50 179
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Pair time (%) = 0.00431252 (46.0853)
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Neigh time (%) = 0.000466645 (4.98675)
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Comm time (%) = 0.0018518 (19.789)
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Outpt time (%) = 8.27312e-05 (0.884099)
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Other time (%) = 0.002644 (28.2549)
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Nlocal: 105 ave 112 max 98 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 94.5 ave 97 max 92 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 912.75 ave 1012 max 810 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Total # of neighbors = 3651
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Ave neighs/atom = 8.69286
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Neighbor list builds = 15
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 12.0 0 6.0
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fix 4 all indent 882.849286914813 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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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74739 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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196 0 -3.101384 0 2.0685206 1.175426 434.91329
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200 0 -2.7636455 0 -1.0998236 3.845322 434.90722
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210 0 -2.7400198 0 -2.5636998 4.5111706 434.85438
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220 0 -2.8544322 0 -2.8143558 3.8164599 441.10314
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230 0 -2.9053821 0 -2.8748243 3.4509052 443.16362
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240 0 -2.9336393 0 -2.9178903 3.1887133 446.32345
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250 0 -2.9476213 0 -2.9353019 3.0616994 448.49386
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260 0 -2.9570838 0 -2.9455155 2.9376727 451.97386
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270 0 -2.9689281 0 -2.9578275 2.8316438 457.18765
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280 0 -2.9748011 0 -2.9654648 2.7862357 457.989
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290 0 -2.9889836 0 -2.9806176 2.5953846 459.49997
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300 0 -3.0041161 0 -2.9952343 2.4349847 462.63608
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310 0 -3.011901 0 -3.003921 2.3164192 462.63608
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320 0 -3.0576072 0 -3.0503749 1.6137857 468.46632
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330 0 -3.0797 0 -3.0755735 1.4331912 469.59287
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340 0 -3.0978292 0 -3.0935875 1.2415604 471.43131
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350 0 -3.1030388 0 -3.0994817 1.1855922 471.43131
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360 0 -3.1128512 0 -3.1097503 1.096837 469.69029
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370 0 -3.1148659 0 -3.1119534 1.0489288 470.95557
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380 0 -3.1166378 0 -3.1136569 0.98288209 473.66763
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390 0 -3.1193105 0 -3.1160328 0.87791426 471.97237
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400 0 -3.1206215 0 -3.1170125 0.78375684 473.92596
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410 0 -3.1208112 0 -3.117148 0.76964642 475.39426
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416 0 -3.1208738 0 -3.1171963 0.763393 474.17968
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Loop time of 0.0445333 on 4 procs for 220 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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2.06852056346 -3.11719356011 -3.11719629261
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Force two-norm initial, final = 2343.13 0.489927
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Force max component initial, final = 1038.51 0.0921925
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Final line search alpha, max atom move = 0.00296916 0.000273734
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Iterations, force evaluations = 220 848
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Pair time (%) = 0.0204562 (45.9347)
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Neigh time (%) = 0.00166583 (3.74064)
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Comm time (%) = 0.0099439 (22.3292)
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Outpt time (%) = 0.000369072 (0.828756)
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Other time (%) = 0.0120983 (27.1668)
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Nlocal: 105 ave 122 max 89 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Nghost: 89.5 ave 98 max 82 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 901.5 ave 1096 max 713 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 3606
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Ave neighs/atom = 8.58571
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Neighbor list builds = 53
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 11.4 0 6.0
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fix 4 all indent 882.849286914813 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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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74744 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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416 0 -3.1208738 0 4.5726242 0.76329108 474.24299
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420 0 -2.7921115 0 0.12554168 3.208605 473.97607
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430 0 -2.7757713 0 -2.5174284 4.1005727 473.9787
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440 0 -2.8622562 0 -2.8246751 3.6723228 477.12966
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450 0 -2.937786 0 -2.909592 3.0648237 484.85615
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460 0 -2.97273 0 -2.9564121 2.7383277 488.78876
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470 0 -2.9835994 0 -2.9700404 2.563441 491.80148
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480 0 -2.9879154 0 -2.9761033 2.5160526 491.96498
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490 0 -2.9916932 0 -2.9820721 2.4627562 493.83702
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500 0 -3.001486 0 -2.9936395 2.3293593 494.85915
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510 0 -3.0335777 0 -3.0270601 1.9771348 497.06866
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520 0 -3.0489472 0 -3.0436257 1.8483891 497.01921
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530 0 -3.0557407 0 -3.0503519 1.7746631 496.65321
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540 0 -3.0607842 0 -3.0547376 1.6643506 497.17452
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550 0 -3.0667068 0 -3.0598216 1.4983736 500.95093
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560 0 -3.0695111 0 -3.0626813 1.4851269 499.05662
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570 0 -3.0728017 0 -3.0657511 1.4648801 498.07014
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580 0 -3.0738418 0 -3.0668835 1.4561546 498.07014
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590 0 -3.0764099 0 -3.0693885 1.4545514 497.99673
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600 0 -3.0818748 0 -3.0747706 1.43346 498.38846
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610 0 -3.0822295 0 -3.0751338 1.4354444 498.38846
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620 0 -3.082426 0 -3.0753487 1.4397055 497.93724
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622 0 -3.0824212 0 -3.0753552 1.4395296 497.93724
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Loop time of 0.038512 on 4 procs for 206 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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4.57262417707 -3.07535244818 -3.07535522656
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Force two-norm initial, final = 2978.09 1.12104
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Force max component initial, final = 1400.85 0.44337
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Final line search alpha, max atom move = 0.00595121 0.00263859
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Iterations, force evaluations = 206 720
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Pair time (%) = 0.0172448 (44.7778)
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Neigh time (%) = 0.00121301 (3.14971)
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Comm time (%) = 0.00913364 (23.7163)
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Outpt time (%) = 0.000345349 (0.896732)
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Other time (%) = 0.0105752 (27.4594)
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Nlocal: 105 ave 123 max 89 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 95.5 ave 105 max 87 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 904.75 ave 1103 max 718 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3619
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Ave neighs/atom = 8.61667
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Neighbor list builds = 39
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 11.2 0 6.0
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fix 4 all indent 882.849286914813 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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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74744 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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622 0 -3.0824212 0 -2.5558044 1.4393841 497.98759
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630 0 -2.9990709 0 -2.9502024 2.2860407 498.00801
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640 0 -3.0064013 0 -2.9810478 2.2922801 497.90024
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650 0 -3.0097157 0 -2.9948668 2.314644 497.75126
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660 0 -3.0165998 0 -3.0052994 2.3153482 497.51161
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670 0 -3.0231017 0 -3.012251 2.2916257 497.00169
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680 0 -3.0304422 0 -3.0203383 2.2695844 497.00368
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690 0 -3.0346029 0 -3.0248205 2.2468155 497.00368
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700 0 -3.036641 0 -3.0270583 2.2296664 497.6363
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710 0 -3.037401 0 -3.0277122 2.2211151 498.04962
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711 0 -3.0374016 0 -3.0277127 2.221111 498.04962
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Loop time of 0.019655 on 4 procs for 89 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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-2.55580440685 -3.02771223773 -3.02771273695
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Force two-norm initial, final = 490.137 4.69177
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Force max component initial, final = 232.239 2.5669
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Final line search alpha, max atom move = 9.39778e-06 2.41232e-05
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Iterations, force evaluations = 89 359
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Pair time (%) = 0.00871509 (44.3404)
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Neigh time (%) = 0.000852227 (4.33593)
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Comm time (%) = 0.00470811 (23.9538)
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Outpt time (%) = 0.0001598 (0.813025)
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Other time (%) = 0.00521976 (26.5569)
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Nlocal: 105 ave 122 max 88 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 96.75 ave 107 max 86 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 935.5 ave 1131 max 760 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 3742
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Ave neighs/atom = 8.90952
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Neighbor list builds = 27
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Dangerous builds = 0
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fix 4 all indent ${k1} sphere 10 11.0 0 6.0
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fix 4 all indent 882.849286914813 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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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 2.74744 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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711 0 -3.0374016 0 -2.5400948 2.2234368 497.52862
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720 0 -2.9467221 0 -2.9050784 3.1683023 497.59856
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730 0 -2.9511837 0 -2.9319657 3.2028566 497.43904
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740 0 -2.9618885 0 -2.9417829 3.10431 498.05306
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750 0 -2.9627467 0 -2.9447731 3.0959012 498.05306
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760 0 -2.9641239 0 -2.9470922 3.0777312 498.32613
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770 0 -2.9700494 0 -2.9509269 3.0196934 498.5897
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780 0 -2.9749707 0 -2.9573574 2.997151 498.94648
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790 0 -2.9845528 0 -2.9661482 2.9379015 499.2991
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800 0 -2.994962 0 -2.9772454 2.8800592 499.10677
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810 0 -2.9980155 0 -2.9808077 2.8692662 499.10677
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820 0 -2.9989391 0 -2.9817793 2.8656279 499.65704
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825 0 -2.9991788 0 -2.9820879 2.8660089 499.65704
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Loop time of 0.0272222 on 4 procs for 114 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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-2.54009483624 -2.98208743291 -2.98208787345
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Force two-norm initial, final = 458.759 2.33644
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Force max component initial, final = 204.211 0.365055
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Final line search alpha, max atom move = 3.33864e-05 1.21879e-05
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Iterations, force evaluations = 114 498
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Pair time (%) = 0.0122632 (45.0484)
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Neigh time (%) = 0.00070715 (2.59769)
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Comm time (%) = 0.00696242 (25.5762)
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Outpt time (%) = 0.000183165 (0.672851)
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Other time (%) = 0.0071063 (26.1048)
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Nlocal: 105 ave 125 max 86 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 99.5 ave 109 max 90 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 948.25 ave 1245 max 710 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 3793
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Ave neighs/atom = 9.03095
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Neighbor list builds = 22
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Dangerous builds = 0
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