forked from lijiext/lammps
370 lines
16 KiB
Groff
370 lines
16 KiB
Groff
LAMMPS (7 Jul 2009)
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# 2d indenter simulation with minimization instead of dynamics
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.9
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Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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region box block 0 20 0 10 -0.25 0.25
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create_box 2 box
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Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 420 atoms
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mass * 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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60 atoms in group lower
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group mobile subtract all lower
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360 atoms in group mobile
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set group lower type 2
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60 settings made for type
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# initial velocities
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fix 2 lower setforce 0.0 0.0 0.0
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# indenter
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fix 5 all enforce2d
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# minimize with indenter
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thermo 10
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dump 1 all atom 10 dump.indent
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dump_modify 1 scale no
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
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10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
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20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
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30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
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40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
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50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
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60 0 -3.1906458 0 -3.1906458 -0.78391532 435.53833
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70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
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74 0 -3.1908431 0 -3.1908431 -0.7389172 435.53833
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Loop time of 0.089426 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 -3.19084058014 -3.19084306149
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Force two-norm initial, final = 6.74302 0.560739
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Force max component initial, final = 1.46877 0.0659162
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Final line search alpha, max atom move = 0.00643437 0.000424129
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Iterations, force evaluations = 74 411
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Pair time (%) = 0.074801 (83.6456)
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Neigh time (%) = 0.000599623 (0.670524)
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Comm time (%) = 0.000761271 (0.851285)
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Outpt time (%) = 0.00557613 (6.23547)
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Other time (%) = 0.00768805 (8.5971)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 95 ave 95 max 95 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3580 ave 3580 max 3580 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3580
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Ave neighs/atom = 8.52381
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Neighbor list builds = 4
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Dangerous builds = 0
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fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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74 0 -3.1908431 0 -2.0624125 -0.73821514 435.95254
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80 0 -3.1521235 0 -3.1418193 -0.26108246 435.95258
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90 0 -3.1725011 0 -3.1715059 -0.36505592 436.10565
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100 0 -3.1770957 0 -3.1759313 -0.36790205 436.07344
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110 0 -3.1790078 0 -3.177998 -0.33507478 436.17872
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120 0 -3.1806189 0 -3.1797788 -0.25814928 436.17872
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130 0 -3.1807519 0 -3.1799742 -0.24358133 434.54581
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140 0 -3.18119 0 -3.1805338 -0.12889908 432.85282
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143 0 -3.1812477 0 -3.1805537 -0.1274024 435.36966
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Loop time of 0.0776429 on 1 procs for 69 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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-2.06241249301 -3.18055125011 -3.1805537171
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Force two-norm initial, final = 1731.02 0.50754
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Force max component initial, final = 1265.65 0.134224
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Final line search alpha, max atom move = 0.00356061 0.000477918
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Iterations, force evaluations = 69 321
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Pair time (%) = 0.0586853 (75.5836)
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Neigh time (%) = 0.00300622 (3.87185)
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Comm time (%) = 0.00072217 (0.930117)
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Outpt time (%) = 0.00551438 (7.10224)
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Other time (%) = 0.00971484 (12.5122)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 97 ave 97 max 97 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3592 ave 3592 max 3592 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3592
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Ave neighs/atom = 8.55238
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Neighbor list builds = 20
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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143 0 -3.1812477 0 -0.20603921 -0.12780422 434.00086
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150 0 -2.9166198 0 -2.6416545 2.1362286 434.00451
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160 0 -3.0353563 0 -3.008042 1.5943256 434.02366
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170 0 -3.083974 0 -3.0715304 1.2922524 434.28347
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180 0 -3.0944428 0 -3.0845539 1.2202659 434.39044
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190 0 -3.1006452 0 -3.0921604 1.1820215 434.47518
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200 0 -3.1015749 0 -3.0933672 1.1854353 434.07616
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202 0 -3.1015946 0 -3.0933731 1.1852641 434.07616
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Loop time of 0.0565 on 1 procs for 59 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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-0.206039208467 -3.09337112336 -3.09337312876
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Force two-norm initial, final = 1758.06 4.63149
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Force max component initial, final = 925.071 1.21437
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Final line search alpha, max atom move = 3.81154e-05 4.62863e-05
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Iterations, force evaluations = 59 222
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Pair time (%) = 0.0407476 (72.1198)
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Neigh time (%) = 0.0030787 (5.44903)
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Comm time (%) = 0.000559568 (0.990387)
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Outpt time (%) = 0.00482178 (8.53413)
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Other time (%) = 0.00729227 (12.9067)
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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: 3684 ave 3684 max 3684 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3684
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Ave neighs/atom = 8.77143
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Neighbor list builds = 20
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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202 0 -3.1015946 0 2.0766672 1.1844063 434.39055
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210 0 -2.520913 0 -2.0690757 5.8013421 434.38134
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220 0 -2.8039381 0 -2.7187821 4.1286417 439.67791
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230 0 -2.8820548 0 -2.8528964 3.6796868 441.33006
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240 0 -2.9261338 0 -2.9080962 3.2755112 445.24451
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250 0 -2.9383137 0 -2.9266043 3.189536 444.61438
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260 0 -2.9517388 0 -2.9424768 3.016748 445.58557
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270 0 -2.9697366 0 -2.9619145 2.8041755 451.59439
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280 0 -2.9968256 0 -2.9897502 2.4954221 454.90645
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290 0 -3.013823 0 -3.0081202 2.4050739 454.15218
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300 0 -3.0214909 0 -3.015636 2.2897823 455.93968
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310 0 -3.0265359 0 -3.0204169 2.2635274 455.4861
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320 0 -3.027514 0 -3.0214271 2.236737 455.17707
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330 0 -3.0291397 0 -3.0228192 2.171714 456.01607
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338 0 -3.0296169 0 -3.0231811 2.1574108 456.53101
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Loop time of 0.120724 on 1 procs for 136 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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2.0766672396 -3.0231792545 -3.02318109385
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Force two-norm initial, final = 2344.54 2.48756
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Force max component initial, final = 1037.14 0.398868
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Final line search alpha, max atom move = 0.000118496 4.72641e-05
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Iterations, force evaluations = 136 481
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Pair time (%) = 0.0887501 (73.5149)
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Neigh time (%) = 0.00563741 (4.66967)
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Comm time (%) = 0.00114322 (0.946968)
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Outpt time (%) = 0.0102112 (8.45833)
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Other time (%) = 0.014982 (12.4101)
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Nlocal: 420 ave 420 max 420 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 111 ave 111 max 111 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3777 ave 3777 max 3777 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3777
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Ave neighs/atom = 8.99286
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Neighbor list builds = 36
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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338 0 -3.0296169 0 6.961911 2.1609896 455.77497
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340 0 -2.8586172 0 3.4274844 3.4930046 455.77548
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350 0 -2.304443 0 -2.0147753 8.1347595 455.82935
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360 0 -2.6395219 0 -2.5815108 6.1050134 457.95769
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370 0 -2.7821529 0 -2.7562487 4.9838644 463.79818
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380 0 -2.8608313 0 -2.8356522 4.3574266 464.8841
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390 0 -2.8864591 0 -2.8638843 4.0677888 464.84671
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400 0 -2.9390045 0 -2.9225692 3.4493421 469.61713
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410 0 -2.9595506 0 -2.9439395 3.295113 468.52735
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420 0 -2.9680709 0 -2.9519988 3.2145507 469.64
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430 0 -2.9725693 0 -2.9563543 3.1767655 469.60893
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440 0 -2.9843733 0 -2.9680525 3.0830944 470.37202
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450 0 -2.9946883 0 -2.9781239 2.9958694 470.99594
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460 0 -2.9970525 0 -2.9805938 2.9608762 472.16068
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470 0 -2.9983522 0 -2.9814143 2.9400748 471.95229
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472 0 -2.9983603 0 -2.9814207 2.9398944 471.95229
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Loop time of 0.121973 on 1 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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6.96191096541 -2.98142046882 -2.98142066081
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Force two-norm initial, final = 3554.26 1.67097
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Force max component initial, final = 1417.97 0.211357
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Final line search alpha, max atom move = 2.88431e-05 6.09618e-06
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Iterations, force evaluations = 134 481
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Pair time (%) = 0.0894356 (73.3241)
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Neigh time (%) = 0.00557256 (4.56868)
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Comm time (%) = 0.00115991 (0.950953)
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Outpt time (%) = 0.0109332 (8.96359)
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Other time (%) = 0.0148718 (12.1927)
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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: 115 ave 115 max 115 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3838 ave 3838 max 3838 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3838
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Ave neighs/atom = 9.1381
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Neighbor list builds = 35
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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 = 2.36765 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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472 0 -2.9983603 0 -2.4280353 2.9444196 471.22697
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480 0 -2.8863925 0 -2.7990921 3.9536272 471.26019
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490 0 -2.8863751 0 -2.8438685 4.0283513 471.37872
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500 0 -2.8874137 0 -2.8553934 4.0257436 472.13493
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510 0 -2.8891518 0 -2.8680243 3.9855761 473.29808
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520 0 -2.892536 0 -2.8708711 3.903257 476.05078
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530 0 -2.895889 0 -2.875555 3.8192823 476.37839
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539 0 -2.8963524 0 -2.8766806 3.8020824 476.98607
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Loop time of 0.075753 on 1 procs for 67 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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-2.42803525652 -2.87667971779 -2.87668061174
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Force two-norm initial, final = 505.843 4.76344
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Force max component initial, final = 209.948 1.46556
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Final line search alpha, max atom move = 1.63098e-05 2.39029e-05
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Iterations, force evaluations = 67 313
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Pair time (%) = 0.0584297 (77.1319)
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Neigh time (%) = 0.00240541 (3.17533)
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Comm time (%) = 0.000724316 (0.956155)
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Outpt time (%) = 0.00472283 (6.23452)
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Other time (%) = 0.0094707 (12.5021)
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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: 4020 ave 4020 max 4020 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4020
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Ave neighs/atom = 9.57143
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Neighbor list builds = 15
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Dangerous builds = 0
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fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
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fix_modify 4 energy yes
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minimize 1.0e-6 1.0e-6 1000 1000
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Memory usage per processor = 2.36773 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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539 0 -2.8963524 0 -2.1448516 3.8101192 475.97994
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540 0 -2.8284353 0 -2.3728207 4.3388795 475.97994
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550 0 -2.7618007 0 -2.7173482 5.1686742 476.1911
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560 0 -2.7775101 0 -2.7536284 5.1254483 476.0715
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570 0 -2.8018137 0 -2.7801844 4.875653 479.07433
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580 0 -2.8348619 0 -2.8106477 4.6622148 479.08037
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590 0 -2.8478953 0 -2.8242027 4.5831784 478.89146
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600 0 -2.8561474 0 -2.8313225 4.4709421 479.12303
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610 0 -2.8607838 0 -2.8355791 4.3763977 480.83847
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620 0 -2.8644617 0 -2.838614 4.3067029 481.24727
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630 0 -2.8661483 0 -2.8401307 4.2724321 481.24727
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640 0 -2.8729811 0 -2.845837 4.1671583 481.57706
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650 0 -2.8819751 0 -2.8539942 4.0710845 481.94034
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660 0 -2.8847714 0 -2.8566531 4.0337696 482.16244
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670 0 -2.8862614 0 -2.8578008 4.0074194 482.16244
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676 0 -2.8863082 0 -2.8579227 4.0016092 482.42577
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Loop time of 0.133903 on 1 procs for 137 steps with 420 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-2.14485156833 -2.8579216319 -2.85792271133
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Force two-norm initial, final = 575.194 2.83836
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Force max component initial, final = 246.366 0.900012
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Final line search alpha, max atom move = 5.35906e-05 4.82321e-05
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Iterations, force evaluations = 137 541
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Pair time (%) = 0.101857 (76.0677)
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Neigh time (%) = 0.00354767 (2.64944)
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Comm time (%) = 0.00121427 (0.906826)
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Outpt time (%) = 0.0110219 (8.23123)
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Other time (%) = 0.0162623 (12.1449)
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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: 4067 ave 4067 max 4067 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4067
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Ave neighs/atom = 9.68333
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Neighbor list builds = 22
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Dangerous builds = 0
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