405 lines
18 KiB
Groff
405 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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1 by 1 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 = 2.74073 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 -0.7837635 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 -0.73877396 435.62268
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Loop time of 0.0425239 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 (%) = 0.037972 (89.2957)
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Neigh time (%) = 0.000494957 (1.16395)
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Comm time (%) = 0.000413179 (0.971641)
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Outpt time (%) = 7.00951e-05 (0.164837)
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Other time (%) = 0.00357366 (8.40388)
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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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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 = 2.74073 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 -0.73807217 436.03689
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80 0 -3.1521235 0 -3.1418193 -0.26103179 436.03693
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90 0 -3.172501 0 -3.1715058 -0.36498503 436.19
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100 0 -3.1770944 0 -3.1759303 -0.36782131 436.15772
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110 0 -3.179003 0 -3.1778726 -0.34159509 436.07263
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120 0 -3.1801625 0 -3.1792123 -0.29559493 435.77089
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130 0 -3.1809815 0 -3.1802941 -0.20023556 434.9421
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140 0 -3.181069 0 -3.180391 -0.1867988 434.23462
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149 0 -3.1811854 0 -3.1804775 -0.17149229 434.62963
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Loop time of 0.0426731 on 1 procs for 75 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 -3.18047516326 -3.18047748467
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Force two-norm initial, final = 1731.02 0.601744
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Force max component initial, final = 1265.65 0.297585
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Final line search alpha, max atom move = 0.00267208 0.000795171
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Iterations, force evaluations = 75 368
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Pair time (%) = 0.0337248 (79.0305)
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Neigh time (%) = 0.00306416 (7.18053)
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Comm time (%) = 0.000451803 (1.05875)
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Outpt time (%) = 6.48499e-05 (0.151969)
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Other time (%) = 0.00536752 (12.5782)
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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: 3584 ave 3584 max 3584 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3584
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Ave neighs/atom = 8.53333
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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 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 = 2.74073 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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149 0 -3.1811854 0 -0.18581133 -0.1714388 434.76522
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150 0 -3.1643579 0 -0.9039795 0.013604142 434.76522
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160 0 -2.9896502 0 -2.8476201 1.7049354 434.75857
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170 0 -3.0638049 0 -3.0412807 1.3613793 434.71626
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180 0 -3.0925759 0 -3.0805454 1.2078809 434.84134
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190 0 -3.0992403 0 -3.0902396 1.1565899 435.28172
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200 0 -3.1006774 0 -3.0922078 1.1563293 434.85279
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210 0 -3.1021512 0 -3.0942343 1.1847386 433.5255
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220 0 -3.1034865 0 -3.0957045 1.2437301 433.5255
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Loop time of 0.0324862 on 1 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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-0.185811329671 -3.09570333014 -3.0957044814
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Force two-norm initial, final = 1763.73 6.22486
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Force max component initial, final = 924.34 1.95519
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Final line search alpha, max atom move = 1.23202e-05 2.40883e-05
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Iterations, force evaluations = 71 282
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Pair time (%) = 0.0262792 (80.8935)
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Neigh time (%) = 0.00164843 (5.07423)
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Comm time (%) = 0.000334263 (1.02894)
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Outpt time (%) = 6.07967e-05 (0.187146)
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Other time (%) = 0.0041635 (12.8162)
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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: 109 ave 109 max 109 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3633 ave 3633 max 3633 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3633
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Ave neighs/atom = 8.65
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Neighbor list builds = 14
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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 = 2.74073 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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220 0 -3.1034865 0 2.0778483 1.2452636 432.99162
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230 0 -2.5109892 0 -2.3349564 6.16399 433.43161
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240 0 -2.8436954 0 -2.7695635 3.9188746 440.0748
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250 0 -2.8958915 0 -2.859753 3.5873163 443.3911
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260 0 -2.9335258 0 -2.9180699 3.2586768 446.93395
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270 0 -2.9587555 0 -2.9449067 3.0495207 450.7898
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280 0 -2.9632665 0 -2.9508012 2.9704184 455.18424
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290 0 -2.9663937 0 -2.9548266 2.9251605 455.18424
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300 0 -2.9815499 0 -2.972728 2.690073 461.16274
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310 0 -2.998615 0 -2.9900703 2.5025287 462.28498
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320 0 -3.0171338 0 -3.0096079 2.2589518 464.76762
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330 0 -3.066495 0 -3.0615455 1.6037908 468.05879
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340 0 -3.0915645 0 -3.0882311 1.3314881 470.4116
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350 0 -3.1067793 0 -3.1027465 1.1863784 468.66537
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360 0 -3.111438 0 -3.1085634 1.133372 471.4241
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370 0 -3.1144779 0 -3.1118395 1.0503928 471.4241
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380 0 -3.1187534 0 -3.115652 0.89135021 473.74678
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390 0 -3.1198286 0 -3.1164385 0.84502104 473.74678
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400 0 -3.1202166 0 -3.1166667 0.82342171 474.96181
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410 0 -3.1206604 0 -3.1169627 0.79018217 475.00074
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418 0 -3.1207429 0 -3.1171141 0.77776922 473.85863
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Loop time of 0.089386 on 1 procs for 198 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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2.07784826507 -3.11711145486 -3.11711413336
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Force two-norm initial, final = 2348.2 0.758541
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Force max component initial, final = 1038.98 0.227243
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Final line search alpha, max atom move = 0.00310726 0.000706103
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Iterations, force evaluations = 198 764
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Pair time (%) = 0.0712759 (79.7395)
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Neigh time (%) = 0.00549102 (6.14304)
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Comm time (%) = 0.00098896 (1.10639)
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Outpt time (%) = 0.000168562 (0.188578)
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Other time (%) = 0.0114615 (12.8225)
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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: 3612 ave 3612 max 3612 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3612
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Ave neighs/atom = 8.6
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Neighbor list builds = 46
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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 = 2.74073 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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418 0 -3.1207429 0 4.5511735 0.77738319 474.09394
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420 0 -3.0629926 0 1.9444704 1.3379171 473.98211
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430 0 -2.6813506 0 -2.4214349 4.7277839 473.31189
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440 0 -2.8631611 0 -2.7958919 3.6555407 477.0175
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450 0 -2.9314239 0 -2.897992 3.1393288 481.94369
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460 0 -2.9620386 0 -2.9480925 2.7967516 491.0709
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470 0 -2.9748225 0 -2.9605783 2.6387787 491.13394
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480 0 -2.984083 0 -2.9712966 2.5491081 491.9717
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490 0 -2.9886661 0 -2.9779169 2.4836251 493.12793
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500 0 -2.9929304 0 -2.9843848 2.4179024 493.50247
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510 0 -3.0014663 0 -2.9928884 2.3117132 495.11638
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520 0 -3.0255297 0 -3.0197482 2.0516501 496.59829
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530 0 -3.0475992 0 -3.0428515 1.8691696 496.97347
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540 0 -3.0552715 0 -3.0499976 1.7904182 496.00133
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550 0 -3.061395 0 -3.0556631 1.6863886 495.72563
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560 0 -3.0651 0 -3.0590723 1.6279321 495.24659
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570 0 -3.0673019 0 -3.0610166 1.5949476 494.64061
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580 0 -3.0687599 0 -3.0621893 1.5269488 497.3911
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586 0 -3.0694654 0 -3.0627953 1.5123574 497.3911
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Loop time of 0.0674939 on 1 procs for 168 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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4.55117353041 -3.06279311906 -3.06279529487
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Force two-norm initial, final = 2972.98 2.60071
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Force max component initial, final = 1399.42 0.742189
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Final line search alpha, max atom move = 0.00013057 9.69073e-05
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Iterations, force evaluations = 168 577
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Pair time (%) = 0.0539668 (79.958)
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Neigh time (%) = 0.0038271 (5.67028)
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Comm time (%) = 0.00071764 (1.06327)
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Outpt time (%) = 0.000156879 (0.232435)
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Other time (%) = 0.00882554 (13.0761)
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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: 118 ave 118 max 118 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3637 ave 3637 max 3637 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3637
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Ave neighs/atom = 8.65952
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Neighbor list builds = 32
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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 = 2.74081 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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586 0 -3.0694654 0 -2.5610272 1.5148154 496.584
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590 0 -2.9807015 0 -2.8962768 2.3098422 496.58447
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600 0 -2.9891378 0 -2.966537 2.3737377 496.58482
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610 0 -2.9927542 0 -2.9765217 2.3647514 496.68053
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620 0 -3.0027846 0 -2.9911735 2.3024398 496.99879
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630 0 -3.0120047 0 -3.0013041 2.2445443 497.3327
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640 0 -3.0199795 0 -3.0109861 2.2085552 497.48784
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650 0 -3.0252192 0 -3.0168447 2.1840453 497.61838
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660 0 -3.0285753 0 -3.020419 2.1577783 498.09493
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670 0 -3.032151 0 -3.0245432 2.1160278 498.75158
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680 0 -3.0334423 0 -3.0260628 2.0715843 498.99145
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690 0 -3.0348442 0 -3.0277896 2.0397454 499.38565
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700 0 -3.0373291 0 -3.0303879 1.950985 499.35774
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710 0 -3.0413907 0 -3.034156 1.8600169 501.53756
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714 0 -3.0418366 0 -3.0343319 1.8536192 501.53756
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Loop time of 0.060724 on 1 procs for 128 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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-2.56102720477 -3.0343306266 -3.03433194949
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Force two-norm initial, final = 485.313 7.6949
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Force max component initial, final = 233.682 1.75894
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Final line search alpha, max atom move = 0.000202561 0.000356292
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Iterations, force evaluations = 128 518
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Pair time (%) = 0.048727 (80.2434)
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Neigh time (%) = 0.0034678 (5.71075)
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Comm time (%) = 0.000708818 (1.16728)
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Outpt time (%) = 0.000118494 (0.195135)
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Other time (%) = 0.00770187 (12.6834)
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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: 117 ave 117 max 117 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3707 ave 3707 max 3707 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3707
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Ave neighs/atom = 8.82619
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Neighbor list builds = 29
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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 = 2.74081 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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714 0 -3.0418366 0 -2.5647674 1.8523771 501.87385
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720 0 -2.9615831 0 -2.9005481 2.6557784 501.89551
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730 0 -2.9642041 0 -2.9367288 2.732803 502.11719
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740 0 -2.9666385 0 -2.9495445 2.7501461 501.9651
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750 0 -2.972902 0 -2.9544262 2.6982499 501.913
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760 0 -2.9761809 0 -2.9613793 2.7071736 501.90871
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770 0 -2.9840571 0 -2.9666566 2.6500893 501.90871
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780 0 -2.9871658 0 -2.9704099 2.6464522 501.59836
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790 0 -2.9969968 0 -2.9807461 2.6151906 501.40924
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800 0 -3.0051819 0 -2.9894906 2.5702395 501.37371
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810 0 -3.0071904 0 -2.9916568 2.5671087 501.33912
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820 0 -3.0079125 0 -2.9925277 2.5615763 502.01846
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827 0 -3.0081656 0 -2.9928086 2.5580601 502.05698
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Loop time of 0.0602961 on 1 procs for 113 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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-2.56476735837 -2.99280857633 -2.9928086311
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Force two-norm initial, final = 447.674 1.83102
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Force max component initial, final = 195.835 0.221915
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Final line search alpha, max atom move = 6.85287e-06 1.52076e-06
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Iterations, force evaluations = 113 508
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Pair time (%) = 0.0482583 (80.0356)
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Neigh time (%) = 0.00370264 (6.14077)
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Comm time (%) = 0.000731945 (1.21392)
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Outpt time (%) = 0.000100374 (0.166469)
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Other time (%) = 0.00750279 (12.4433)
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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: 119 ave 119 max 119 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3803 ave 3803 max 3803 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3803
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Ave neighs/atom = 9.05476
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Neighbor list builds = 31
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Dangerous builds = 0
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