forked from lijiext/lammps
371 lines
16 KiB
Groff
371 lines
16 KiB
Groff
LAMMPS (7 Jul 2009)
|
|
# 2d indenter simulation with minimization instead of dynamics
|
|
|
|
dimension 2
|
|
boundary p s p
|
|
|
|
atom_style atomic
|
|
neighbor 0.3 bin
|
|
neigh_modify delay 5
|
|
|
|
# create geometry
|
|
|
|
lattice hex 0.9
|
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
region box block 0 20 0 10 -0.25 0.25
|
|
create_box 2 box
|
|
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
|
2 by 2 by 1 processor grid
|
|
create_atoms 1 box
|
|
Created 420 atoms
|
|
|
|
mass * 1.0
|
|
|
|
# LJ potentials
|
|
|
|
pair_style lj/cut 2.5
|
|
pair_coeff * * 1.0 1.0 2.5
|
|
|
|
# define groups
|
|
|
|
region 1 block INF INF INF 1.25 INF INF
|
|
group lower region 1
|
|
60 atoms in group lower
|
|
group mobile subtract all lower
|
|
360 atoms in group mobile
|
|
set group lower type 2
|
|
60 settings made for type
|
|
|
|
# initial velocities
|
|
|
|
fix 2 lower setforce 0.0 0.0 0.0
|
|
|
|
# indenter
|
|
|
|
fix 5 all enforce2d
|
|
|
|
# minimize with indenter
|
|
|
|
thermo 10
|
|
|
|
dump 1 all atom 10 dump.indent
|
|
dump_modify 1 scale no
|
|
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36247 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
|
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
|
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
|
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
|
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
|
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
|
60 0 -3.1906458 0 -3.1906458 -0.78391529 435.53833
|
|
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
|
74 0 -3.1908431 0 -3.1908431 -0.73891689 435.53833
|
|
Loop time of 0.215456 on 4 procs for 74 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-3.17275755126 -3.19084058139 -3.19084306435
|
|
Force two-norm initial, final = 6.74302 0.560503
|
|
Force max component initial, final = 1.46877 0.0658891
|
|
Final line search alpha, max atom move = 0.00643447 0.000423962
|
|
Iterations, force evaluations = 74 411
|
|
|
|
Pair time (%) = 0.022081 (10.2485)
|
|
Neigh time (%) = 0.000195861 (0.0909054)
|
|
Comm time (%) = 0.107793 (50.0301)
|
|
Outpt time (%) = 0.0101855 (4.72744)
|
|
Other time (%) = 0.0752007 (34.9031)
|
|
|
|
Nlocal: 105 ave 111 max 99 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Nghost: 84 ave 90 max 78 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Neighs: 895 ave 911 max 888 min
|
|
Histogram: 2 1 0 0 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 3580
|
|
Ave neighs/atom = 8.52381
|
|
Neighbor list builds = 4
|
|
Dangerous builds = 0
|
|
|
|
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
|
fix_modify 4 energy yes
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36251 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
74 0 -3.1908431 0 -2.0624134 -0.73821482 435.95253
|
|
80 0 -3.1521235 0 -3.1418193 -0.26108213 435.95257
|
|
90 0 -3.1725009 0 -3.1715057 -0.36505532 436.10564
|
|
100 0 -3.177093 0 -3.1759292 -0.36788198 436.07327
|
|
110 0 -3.1795715 0 -3.1784814 -0.32383634 435.95359
|
|
120 0 -3.1802472 0 -3.1794125 -0.28110358 435.12253
|
|
130 0 -3.1808946 0 -3.1801058 -0.22616311 434.75819
|
|
140 0 -3.1811811 0 -3.1804555 -0.16882959 433.62172
|
|
148 0 -3.1812301 0 -3.1805215 -0.16062302 434.1409
|
|
Loop time of 0.224046 on 4 procs for 74 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2.06241337528 -3.18051942016 -3.18052152763
|
|
Force two-norm initial, final = 1731.02 0.458909
|
|
Force max component initial, final = 1265.65 0.221751
|
|
Final line search alpha, max atom move = 0.00250114 0.00055463
|
|
Iterations, force evaluations = 74 356
|
|
|
|
Pair time (%) = 0.0191688 (8.55574)
|
|
Neigh time (%) = 0.00120753 (0.538965)
|
|
Comm time (%) = 0.100357 (44.7932)
|
|
Outpt time (%) = 0.0105996 (4.731)
|
|
Other time (%) = 0.0927126 (41.3811)
|
|
|
|
Nlocal: 105 ave 111 max 99 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Nghost: 87 ave 90 max 84 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 896 ave 999 max 791 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3584
|
|
Ave neighs/atom = 8.53333
|
|
Neighbor list builds = 27
|
|
Dangerous builds = 0
|
|
|
|
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
|
fix_modify 4 energy yes
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36251 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
148 0 -3.1812301 0 -0.18956754 -0.1604829 434.51995
|
|
150 0 -3.095721 0 -1.4570917 0.56252386 434.51977
|
|
160 0 -3.0094505 0 -2.8879891 1.6056155 434.51159
|
|
170 0 -3.0712576 0 -3.0461099 1.3150004 434.48634
|
|
180 0 -3.0919922 0 -3.0805103 1.2089866 434.4778
|
|
190 0 -3.1001557 0 -3.091098 1.1597663 434.92027
|
|
192 0 -3.1001613 0 -3.0911135 1.1597453 434.92027
|
|
Loop time of 0.0922478 on 4 procs for 44 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-0.189567544179 -3.09111043936 -3.09111351567
|
|
Force two-norm initial, final = 1762.82 7.39274
|
|
Force max component initial, final = 924.443 2.0665
|
|
Final line search alpha, max atom move = 2.33508e-05 4.82545e-05
|
|
Iterations, force evaluations = 44 130
|
|
|
|
Pair time (%) = 0.00678003 (7.3498)
|
|
Neigh time (%) = 0.000626624 (0.679283)
|
|
Comm time (%) = 0.0388998 (42.1689)
|
|
Outpt time (%) = 0.00712276 (7.72133)
|
|
Other time (%) = 0.0388185 (42.0807)
|
|
|
|
Nlocal: 105 ave 111 max 98 min
|
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
Nghost: 93.5 ave 96 max 92 min
|
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
Neighs: 918 ave 999 max 823 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3672
|
|
Ave neighs/atom = 8.74286
|
|
Neighbor list builds = 14
|
|
Dangerous builds = 0
|
|
|
|
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
|
fix_modify 4 energy yes
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36251 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
192 0 -3.1001613 0 2.1397449 1.1596258 434.96505
|
|
200 0 -2.5007873 0 -1.92419 5.8474143 434.96
|
|
210 0 -2.7571181 0 -2.6183912 4.3908294 436.40494
|
|
220 0 -2.8469394 0 -2.7899856 3.8274551 440.10986
|
|
230 0 -2.9049319 0 -2.8826176 3.4460145 443.45437
|
|
240 0 -2.9276486 0 -2.9111566 3.2520705 444.18526
|
|
250 0 -2.9445729 0 -2.9354012 3.0848831 443.92809
|
|
260 0 -2.9641063 0 -2.9564606 2.8101826 451.23574
|
|
270 0 -2.9903407 0 -2.9832949 2.5127065 453.82669
|
|
280 0 -3.0140859 0 -3.0083556 2.3384981 456.42508
|
|
290 0 -3.0184171 0 -3.0127622 2.3081304 454.69284
|
|
300 0 -3.0268999 0 -3.0208085 2.2262732 455.83178
|
|
310 0 -3.0279478 0 -3.0218766 2.2095343 454.93707
|
|
311 0 -3.0279511 0 -3.0218794 2.2095092 454.93707
|
|
Loop time of 0.25761 on 4 procs for 119 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
2.13974493524 -3.02187658409 -3.02187944028
|
|
Force two-norm initial, final = 2364.71 5.58912
|
|
Force max component initial, final = 1047.79 1.30644
|
|
Final line search alpha, max atom move = 3.71246e-05 4.8501e-05
|
|
Iterations, force evaluations = 119 376
|
|
|
|
Pair time (%) = 0.0203169 (7.8867)
|
|
Neigh time (%) = 0.00125414 (0.486838)
|
|
Comm time (%) = 0.108068 (41.9502)
|
|
Outpt time (%) = 0.0182751 (7.0941)
|
|
Other time (%) = 0.109696 (42.5822)
|
|
|
|
Nlocal: 105 ave 110 max 98 min
|
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
Nghost: 96 ave 100 max 90 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
Neighs: 941.25 ave 1025 max 839 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3765
|
|
Ave neighs/atom = 8.96429
|
|
Neighbor list builds = 26
|
|
Dangerous builds = 0
|
|
|
|
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
|
fix_modify 4 energy yes
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36255 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
311 0 -3.0279511 0 6.9389112 2.2069729 455.45989
|
|
320 0 -2.2777436 0 -1.4982915 8.0579872 455.4549
|
|
330 0 -2.5894029 0 -2.4615958 6.423689 456.60369
|
|
340 0 -2.721932 0 -2.6874426 5.4815336 460.86823
|
|
350 0 -2.840306 0 -2.8167483 4.5352584 466.35175
|
|
360 0 -2.8777332 0 -2.8546042 4.2030136 465.89752
|
|
370 0 -2.9346094 0 -2.9190825 3.5036472 467.98916
|
|
380 0 -2.9530714 0 -2.9366932 3.3587171 468.16677
|
|
390 0 -2.9623386 0 -2.9455153 3.2827574 468.16677
|
|
400 0 -2.9695202 0 -2.9530478 3.2196447 469.09638
|
|
410 0 -2.9852569 0 -2.9686584 3.0770278 470.62895
|
|
420 0 -2.9953623 0 -2.9793025 2.9909952 470.8922
|
|
430 0 -2.9975757 0 -2.9809236 2.9604675 471.57978
|
|
436 0 -2.9985868 0 -2.9813144 2.9474782 471.23734
|
|
Loop time of 0.289543 on 4 procs for 125 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
6.93891120218 -2.98131311316 -2.981314398
|
|
Force two-norm initial, final = 3550.67 6.45366
|
|
Force max component initial, final = 1419.72 1.884
|
|
Final line search alpha, max atom move = 1.2714e-05 2.39531e-05
|
|
Iterations, force evaluations = 125 434
|
|
|
|
Pair time (%) = 0.0238197 (8.22666)
|
|
Neigh time (%) = 0.00136173 (0.470303)
|
|
Comm time (%) = 0.125435 (43.3219)
|
|
Outpt time (%) = 0.0180767 (6.24318)
|
|
Other time (%) = 0.120849 (41.738)
|
|
|
|
Nlocal: 105 ave 121 max 88 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Nghost: 95.5 ave 104 max 86 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
Neighs: 966.5 ave 1191 max 735 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3866
|
|
Ave neighs/atom = 9.20476
|
|
Neighbor list builds = 28
|
|
Dangerous builds = 0
|
|
|
|
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
|
fix_modify 4 energy yes
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36293 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
436 0 -2.9985868 0 -2.4239206 2.9478011 471.18571
|
|
440 0 -2.8166144 0 -2.7382486 4.3967122 471.19197
|
|
450 0 -2.8764026 0 -2.8310192 4.0942123 471.21606
|
|
460 0 -2.8805925 0 -2.8478712 4.0748546 472.00217
|
|
470 0 -2.8864852 0 -2.8605778 4.0312192 472.67989
|
|
480 0 -2.8898248 0 -2.8678631 3.9542855 475.03785
|
|
490 0 -2.893791 0 -2.8710437 3.8965844 474.2549
|
|
500 0 -2.8955486 0 -2.8767179 3.803347 477.13514
|
|
510 0 -2.8970704 0 -2.8807102 3.7328017 478.68259
|
|
520 0 -2.9005241 0 -2.884383 3.6654603 478.68259
|
|
530 0 -2.9058489 0 -2.8923006 3.5085931 480.92479
|
|
540 0 -2.910759 0 -2.8955936 3.3712074 484.42745
|
|
550 0 -2.9164927 0 -2.9013938 3.3385686 482.53381
|
|
560 0 -2.9516699 0 -2.9366584 2.9939337 486.68956
|
|
570 0 -2.9994108 0 -2.9879038 2.5947902 492.89309
|
|
580 0 -3.0095975 0 -2.9989197 2.5157328 493.76136
|
|
590 0 -3.0194304 0 -3.0080499 2.3401785 495.56145
|
|
600 0 -3.0211052 0 -3.0098256 2.3243561 495.56145
|
|
610 0 -3.0325078 0 -3.0223848 2.1752451 495.48473
|
|
620 0 -3.035681 0 -3.025198 2.1414912 495.33905
|
|
630 0 -3.0370734 0 -3.0266573 2.104713 496.55651
|
|
640 0 -3.0374264 0 -3.0271748 2.1054757 495.93844
|
|
643 0 -3.0374266 0 -3.027195 2.1055236 495.93844
|
|
Loop time of 0.57116 on 4 procs for 207 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2.42392055478 -3.02719421293 -3.02719500834
|
|
Force two-norm initial, final = 509.654 2.21767
|
|
Force max component initial, final = 213.307 0.721585
|
|
Final line search alpha, max atom move = 6.72413e-05 4.85203e-05
|
|
Iterations, force evaluations = 207 910
|
|
|
|
Pair time (%) = 0.0498471 (8.72733)
|
|
Neigh time (%) = 0.00203168 (0.355712)
|
|
Comm time (%) = 0.254625 (44.5803)
|
|
Outpt time (%) = 0.0316057 (5.53359)
|
|
Other time (%) = 0.233051 (40.803)
|
|
|
|
Nlocal: 105 ave 123 max 88 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Nghost: 99 ave 107 max 90 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Neighs: 934.75 ave 1156 max 712 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3739
|
|
Ave neighs/atom = 8.90238
|
|
Neighbor list builds = 42
|
|
Dangerous builds = 0
|
|
|
|
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
|
fix_modify 4 energy yes
|
|
minimize 1.0e-6 1.0e-6 1000 1000
|
|
Memory usage per processor = 2.36309 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
643 0 -3.0374266 0 -2.460799 2.1045374 496.17084
|
|
650 0 -2.9185333 0 -2.8659901 3.1963665 496.16373
|
|
660 0 -2.9409566 0 -2.9037554 3.0951938 496.34856
|
|
670 0 -2.941145 0 -2.9159259 3.1327325 496.53636
|
|
680 0 -2.9427263 0 -2.9183455 3.1295139 496.33168
|
|
681 0 -2.9427264 0 -2.9183458 3.1295136 496.33168
|
|
Loop time of 0.109531 on 4 procs for 38 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-2.46079895643 -2.9183454976 -2.91834578686
|
|
Force two-norm initial, final = 513.774 9.82806
|
|
Force max component initial, final = 247.058 2.42683
|
|
Final line search alpha, max atom move = 1.25538e-06 3.04659e-06
|
|
Iterations, force evaluations = 38 173
|
|
|
|
Pair time (%) = 0.00946778 (8.64389)
|
|
Neigh time (%) = 0.000327587 (0.29908)
|
|
Comm time (%) = 0.0487782 (44.5335)
|
|
Outpt time (%) = 0.00580919 (5.30367)
|
|
Other time (%) = 0.0451487 (41.2199)
|
|
|
|
Nlocal: 105 ave 125 max 86 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Nghost: 98.5 ave 107 max 88 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
Neighs: 966 ave 1210 max 717 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3864
|
|
Ave neighs/atom = 9.2
|
|
Neighbor list builds = 7
|
|
Dangerous builds = 0
|