forked from lijiext/lammps
383 lines
17 KiB
Groff
383 lines
17 KiB
Groff
LAMMPS (22 Jan 2008)
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# 2d indenter simulation with minimization instead of dynamics
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dimension 2
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boundary p s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.9
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Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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region box block 0 20 0 10 -0.25 0.25
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create_box 2 box
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Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
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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 1000 1000
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Memory usage per processor = 2.13877 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 -3.1820434 0 -3.1820434 -1.1317017 440.97368
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20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427
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30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427
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38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427
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Loop time of 0.0332251 on 1 procs for 38 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
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Gradient 2-norm init/final= 6.74302 0.251767
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Gradient inf-norm init/final= 1.46877 0.0232337
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Iterations = 38
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Force evaluations = 148
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Pair time (%) = 0.0271435 (81.6958)
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Neigh time (%) = 0.00029707 (0.894113)
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Comm time (%) = 0.000262022 (0.788628)
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Outpt time (%) = 0.00231719 (6.97422)
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Other time (%) = 0.0032053 (9.64723)
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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 = 2
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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 1000 1000
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Memory usage per processor = 2.13877 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976
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40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973
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50 0 -3.1711852 0 -3.1696057 -0.33713462 435.60143
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60 0 -3.1780204 0 -3.1769046 -0.33322968 435.79292
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70 0 -3.1800811 0 -3.1793038 -0.26556467 435.79292
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80 0 -3.1809088 0 -3.1801828 -0.19926217 435.79292
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90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835
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100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835
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103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835
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Loop time of 0.0514102 on 1 procs for 65 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
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Gradient 2-norm init/final= 1621.12 0.469022
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Gradient inf-norm init/final= 1193.11 0.272199
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Iterations = 65
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Force evaluations = 211
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Pair time (%) = 0.0386546 (75.1885)
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Neigh time (%) = 0.000748396 (1.45573)
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Comm time (%) = 0.000388145 (0.754997)
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Outpt time (%) = 0.0052855 (10.281)
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Other time (%) = 0.00633359 (12.3197)
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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: 3586 ave 3586 max 3586 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3586
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Ave neighs/atom = 8.5381
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Neighbor list builds = 5
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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 1000 1000
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Memory usage per processor = 2.13877 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055
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110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793
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120 0 -3.0511214 0 -3.0267128 1.4983726 433.97719
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130 0 -3.0919408 0 -3.0831141 1.2624464 434.23068
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140 0 -3.1001312 0 -3.0930458 1.209277 434.23068
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150 0 -3.102631 0 -3.0950311 1.2237232 434.73394
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160 0 -3.1037978 0 -3.09648 1.3260564 431.60915
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170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915
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180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915
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186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915
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Loop time of 0.0678358 on 1 procs for 83 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
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Gradient 2-norm init/final= 1753.54 0.525185
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Gradient inf-norm init/final= 923.56 0.20363
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Iterations = 83
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Force evaluations = 279
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Pair time (%) = 0.0514042 (75.7774)
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Neigh time (%) = 0.00167418 (2.46798)
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Comm time (%) = 0.000550032 (0.810828)
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Outpt time (%) = 0.00602508 (8.88185)
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Other time (%) = 0.00818229 (12.0619)
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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: 3642 ave 3642 max 3642 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3642
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Ave neighs/atom = 8.67143
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Neighbor list builds = 11
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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 1000 1000
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Memory usage per processor = 2.13877 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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186 0 -3.1042077 0 1.9876467 1.4209266 430.95816
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190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479
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200 0 -2.7738026 0 -2.6431045 4.5613937 435.03877
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210 0 -2.892911 0 -2.863976 3.765261 442.55285
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220 0 -2.9428319 0 -2.9275563 3.3111711 447.69227
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230 0 -2.9566576 0 -2.9427828 3.183237 451.95964
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240 0 -2.9622154 0 -2.9537038 3.0997525 453.12625
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250 0 -2.9685121 0 -2.9588966 3.0016498 455.11967
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260 0 -2.9851957 0 -2.9793281 2.7575287 455.75205
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270 0 -3.0137593 0 -3.0035449 2.449694 453.80579
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280 0 -3.0182039 0 -3.0121893 2.3442266 454.59869
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290 0 -3.0271401 0 -3.0194953 2.053625 459.16264
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300 0 -3.0332671 0 -3.0255652 2.059571 459.16264
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310 0 -3.0346445 0 -3.0270706 2.0755976 456.56027
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320 0 -3.0355796 0 -3.0277669 2.0482597 456.56027
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330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027
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340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027
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350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027
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Loop time of 0.141067 on 1 procs for 164 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
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Gradient 2-norm init/final= 2323.65 0.605548
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Gradient inf-norm init/final= 1037.31 0.149721
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Iterations = 164
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Force evaluations = 579
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Pair time (%) = 0.107919 (76.5017)
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Neigh time (%) = 0.00395179 (2.80135)
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Comm time (%) = 0.00117111 (0.830181)
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Outpt time (%) = 0.0119934 (8.50192)
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Other time (%) = 0.016032 (11.3648)
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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: 3789 ave 3789 max 3789 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3789
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Ave neighs/atom = 9.02143
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Neighbor list builds = 25
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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 1000 1000
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Memory usage per processor = 2.13877 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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350 0 -3.0359324 0 6.9766773 1.9786928 457.43272
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360 0 -2.335093 0 -1.5707757 7.5510257 457.43998
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370 0 -2.5599881 0 -2.4347598 6.4272916 457.91764
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380 0 -2.7844216 0 -2.7584649 4.9001971 463.20184
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390 0 -2.8656166 0 -2.8440742 4.2220788 464.98354
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400 0 -2.9109956 0 -2.8923852 3.6096589 468.48088
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410 0 -2.9467505 0 -2.9334194 3.210818 471.50863
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420 0 -2.9744267 0 -2.9577148 3.1040552 470.74251
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430 0 -2.9926456 0 -2.9736412 2.9546044 471.59618
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440 0 -2.9975451 0 -2.9801205 2.8912377 471.28646
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450 0 -2.9996109 0 -2.9820253 2.8472599 472.36332
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460 0 -2.9987284 0 -2.9829306 2.8127874 472.36332
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470 0 -2.9987247 0 -2.9846006 2.6439865 473.77264
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480 0 -3.002881 0 -2.9903844 2.3001851 478.94935
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490 0 -3.0065806 0 -2.9942666 2.1491834 481.91432
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500 0 -3.0095236 0 -2.9964104 2.0319452 484.64425
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510 0 -3.0114745 0 -2.9990245 1.9606412 485.51456
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520 0 -3.0120857 0 -3.0020722 1.9278832 485.273
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530 0 -3.0221073 0 -3.0141559 1.8289206 487.68636
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540 0 -3.0307927 0 -3.0222342 1.7165806 489.75746
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550 0 -3.0387697 0 -3.0286577 1.6073926 490.88326
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560 0 -3.0423031 0 -3.0330395 1.586802 491.73724
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570 0 -3.043509 0 -3.0343313 1.5673862 491.73724
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580 0 -3.0440104 0 -3.0348575 1.558385 491.73724
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590 0 -3.0439091 0 -3.0353446 1.5465643 490.86256
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600 0 -3.0456641 0 -3.0369635 1.5266002 490.36123
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610 0 -3.047406 0 -3.0381862 1.4944371 489.9176
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620 0 -3.0502537 0 -3.0405998 1.4555164 491.15806
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625 0 -3.0521001 0 -3.0423852 1.4492467 491.59747
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Loop time of 0.242592 on 1 procs for 275 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = 6.97668 -3.04203 -3.04239
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Gradient 2-norm init/final= 3559.61 9.34801
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Gradient inf-norm init/final= 1438.88 3.86075
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Iterations = 275
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Force evaluations = 1002
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Pair time (%) = 0.185928 (76.6423)
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Neigh time (%) = 0.0070498 (2.90603)
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Comm time (%) = 0.00214314 (0.883435)
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Outpt time (%) = 0.0202661 (8.35396)
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Other time (%) = 0.027205 (11.2143)
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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: 3678 ave 3678 max 3678 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3678
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Ave neighs/atom = 8.75714
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Neighbor list builds = 44
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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 1000 1000
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Memory usage per processor = 2.13885 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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625 0 -3.0521001 0 -2.6498801 1.4488549 491.7304
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630 0 -2.9718737 0 -2.9110758 2.2436261 491.72959
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640 0 -2.9788109 0 -2.9552133 2.2865455 491.95942
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650 0 -2.9876288 0 -2.9678188 2.2441267 492.6284
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660 0 -2.9897692 0 -2.9724888 2.2915736 492.03371
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670 0 -2.9919535 0 -2.9762524 2.3486047 491.26568
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680 0 -2.9958204 0 -2.9792159 2.3471087 490.11049
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690 0 -3.0003811 0 -2.9827328 2.2999787 490.21162
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700 0 -3.0023138 0 -2.9853549 2.2675318 491.33245
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710 0 -3.0027659 0 -2.9867895 2.2883282 491.33245
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720 0 -3.0031834 0 -2.9875047 2.3106077 489.42967
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730 0 -3.0036556 0 -2.9876211 2.3088756 489.42967
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740 0 -3.0038433 0 -2.9876825 2.3055494 489.42967
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743 0 -3.0038605 0 -2.9876906 2.3053223 489.42967
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Loop time of 0.0952809 on 1 procs for 118 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = -2.64988 -2.98769 -2.98769
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Gradient 2-norm init/final= 391.935 0.735748
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Gradient inf-norm init/final= 174.478 0.254377
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Iterations = 118
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Force evaluations = 392
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Pair time (%) = 0.072511 (76.1023)
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Neigh time (%) = 0.0017426 (1.82891)
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Comm time (%) = 0.000789404 (0.828502)
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Outpt time (%) = 0.00900126 (9.44707)
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Other time (%) = 0.0112367 (11.7932)
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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: 116 ave 116 max 116 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3810 ave 3810 max 3810 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3810
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Ave neighs/atom = 9.07143
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Neighbor list builds = 11
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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 1000 1000
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Memory usage per processor = 2.13885 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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743 0 -3.0038605 0 -2.4096618 2.3078479 488.89405
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750 0 -2.8899993 0 -2.8291939 3.4288679 488.89459
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760 0 -2.8929447 0 -2.8576475 3.4739485 489.19553
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770 0 -2.8951789 0 -2.8655275 3.4824252 489.19553
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780 0 -2.8954908 0 -2.8692017 3.5158206 489.53759
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790 0 -2.8987436 0 -2.8799874 3.417111 498.10919
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800 0 -2.9103982 0 -2.8925867 3.1813363 505.60533
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810 0 -2.923822 0 -2.9049543 2.7634162 510.69079
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820 0 -2.9690464 0 -2.959277 2.1615844 511.87122
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830 0 -3.0137954 0 -3.0063127 1.9411075 511.76042
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840 0 -3.0263936 0 -3.018511 1.8625841 511.33281
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850 0 -3.0332313 0 -3.0246203 1.785449 510.58928
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860 0 -3.0400639 0 -3.0311608 1.660562 511.39199
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870 0 -3.0490546 0 -3.0399986 1.5037912 513.99632
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880 0 -3.0640791 0 -3.0552023 1.3477777 514.73114
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890 0 -3.0696238 0 -3.0605878 1.3338106 514.97796
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900 0 -3.072344 0 -3.0631492 1.3146094 515.21041
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910 0 -3.0725478 0 -3.0638124 1.3020946 515.21041
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920 0 -3.0733416 0 -3.0644345 1.2853311 516.14828
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930 0 -3.0748377 0 -3.0658391 1.3067919 516.24534
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940 0 -3.0750618 0 -3.066135 1.3077775 516.24534
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950 0 -3.075108 0 -3.066207 1.3119176 516.24534
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953 0 -3.0751175 0 -3.0662144 1.3125012 516.24534
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Loop time of 0.181291 on 1 procs for 210 steps with 420 atoms
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Minimization stats:
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E initial, next-to-last, final = -2.40966 -3.06621 -3.06621
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Gradient 2-norm init/final= 493.48 0.611378
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Gradient inf-norm init/final= 186.721 0.300913
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Iterations = 210
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Force evaluations = 750
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Pair time (%) = 0.13778 (75.9992)
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Neigh time (%) = 0.00535512 (2.95388)
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Comm time (%) = 0.00162768 (0.897829)
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Outpt time (%) = 0.0157762 (8.70211)
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Other time (%) = 0.0207524 (11.447)
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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: 120 ave 120 max 120 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 3581 ave 3581 max 3581 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 3581
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Ave neighs/atom = 8.52619
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Neighbor list builds = 34
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Dangerous builds = 0
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