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lammps/examples/indent/log.indent.min.9Jan12.linux.1
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LAMMPS (10 Jan 2012)
# 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)
1 by 1 by 1 MPI 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
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74073 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 -0.78391531 435.53833
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833
Loop time of 0.0452979 on 1 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058073 -3.19084306284
Force two-norm initial, final = 6.74302 0.560627
Force max component initial, final = 1.46877 0.0659033
Final line search alpha, max atom move = 0.00643442 0.00042405
Iterations, force evaluations = 74 411
Pair time (%) = 0.0378823 (83.6294)
Neigh time (%) = 0.0004251 (0.938456)
Comm time (%) = 0.00039506 (0.872137)
Outpt time (%) = 0.0027256 (6.01706)
Other time (%) = 0.00386977 (8.54295)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3580 ave 3580 max 3580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 4
Dangerous builds = 0
variable k equal 5000.0/xlat
variable k1 equal 1000.0/xlat
fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74073 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254
80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258
90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565
100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336
110 0 -3.179003 0 -3.1778726 -0.34166118 435.98826
120 0 -3.1801576 0 -3.1792109 -0.29566094 435.68693
130 0 -3.1806637 0 -3.1798826 -0.25109465 435.29031
140 0 -3.1811622 0 -3.180374 -0.18867263 434.93784
150 0 -3.1811721 0 -3.1804507 -0.17763419 433.08677
156 0 -3.1811921 0 -3.1804771 -0.17272768 433.95891
Loop time of 0.050761 on 1 procs for 82 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241291014 -3.18047400548 -3.18047707458
Force two-norm initial, final = 1731.02 0.522006
Force max component initial, final = 1265.65 0.163418
Final line search alpha, max atom move = 0.00298294 0.000487467
Iterations, force evaluations = 82 418
Pair time (%) = 0.0383368 (75.5241)
Neigh time (%) = 0.00255942 (5.04211)
Comm time (%) = 0.000461578 (0.909317)
Outpt time (%) = 0.00308037 (6.06838)
Other time (%) = 0.00632286 (12.4561)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3590 ave 3590 max 3590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3590
Ave neighs/atom = 8.54762
Neighbor list builds = 24
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74073 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
156 0 -3.1811921 0 -0.18185886 -0.17245392 434.6478
160 0 -3.0132059 0 -2.1460246 1.2550302 434.64724
170 0 -3.0137792 0 -2.9636783 1.6528322 434.64063
180 0 -3.0743259 0 -3.0588429 1.3080533 434.60386
190 0 -3.0950888 0 -3.0847726 1.180783 434.74413
200 0 -3.1004681 0 -3.0919512 1.1557783 434.83863
210 0 -3.1023546 0 -3.0946252 1.2001339 432.54115
220 0 -3.1026809 0 -3.0951731 1.2181969 432.54115
230 0 -3.1038605 0 -3.0963027 1.2945176 431.63227
240 0 -3.1039956 0 -3.0965499 1.310294 431.25237
250 0 -3.1041599 0 -3.0968021 1.3296476 432.71979
251 0 -3.1041297 0 -3.0968045 1.3346958 431.22872
Loop time of 0.0553658 on 1 procs for 95 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.181858864004 -3.09680212193 -3.09680447766
Force two-norm initial, final = 1765.16 0.902559
Force max component initial, final = 924.657 0.24895
Final line search alpha, max atom move = 0.00129143 0.0003215
Iterations, force evaluations = 95 443
Pair time (%) = 0.0411718 (74.3632)
Neigh time (%) = 0.00282073 (5.09472)
Comm time (%) = 0.000554085 (1.00077)
Outpt time (%) = 0.0038321 (6.92142)
Other time (%) = 0.00698709 (12.6199)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 107 ave 107 max 107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3652 ave 3652 max 3652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3652
Ave neighs/atom = 8.69524
Neighbor list builds = 26
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74073 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
251 0 -3.1041297 0 2.0179509 1.3331076 431.74246
260 0 -2.4519149 0 -2.2477274 6.6083811 432.289
270 0 -2.8311972 0 -2.7410091 4.0667972 439.44435
280 0 -2.9064388 0 -2.8740571 3.5711821 443.61256
290 0 -2.9442479 0 -2.9277565 3.2265202 448.51793
300 0 -2.9590906 0 -2.9459633 3.1004821 452.45083
310 0 -2.9633194 0 -2.9509764 3.0506152 453.58916
320 0 -2.9656103 0 -2.9548573 3.0261904 453.95834
328 0 -2.9669235 0 -2.9563046 3.008729 453.95834
Loop time of 0.0352268 on 1 procs for 77 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.0179508962 -2.95630432347 -2.95630458026
Force two-norm initial, final = 2330.77 8.17726
Force max component initial, final = 1037.35 1.89183
Final line search alpha, max atom move = 1.61036e-06 3.04651e-06
Iterations, force evaluations = 77 268
Pair time (%) = 0.0257685 (73.1503)
Neigh time (%) = 0.00191307 (5.43072)
Comm time (%) = 0.000335932 (0.953625)
Outpt time (%) = 0.00268078 (7.61005)
Other time (%) = 0.00452852 (12.8553)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 111 ave 111 max 111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3865 ave 3865 max 3865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3865
Ave neighs/atom = 9.20238
Neighbor list builds = 17
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74073 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
328 0 -2.9669235 0 7.5568154 3.0093541 453.86405
330 0 -2.7876408 0 4.0929345 4.3904808 453.51058
340 0 -2.2554147 0 -1.8086972 8.9255431 452.26883
350 0 -2.5599367 0 -2.4765088 7.0889392 454.95321
360 0 -2.708787 0 -2.6627879 6.0591926 454.89369
370 0 -2.751066 0 -2.7115599 5.7322256 455.39303
380 0 -2.7670072 0 -2.732598 5.5174796 457.45078
390 0 -2.7837505 0 -2.7575583 5.287488 460.89613
400 0 -2.8496447 0 -2.8327475 4.6744698 465.68651
410 0 -2.8950235 0 -2.8846868 4.3330565 466.43586
420 0 -2.931656 0 -2.9211571 4.012274 467.72774
430 0 -2.9439208 0 -2.9333319 3.879408 468.74511
440 0 -2.9490042 0 -2.9392223 3.7981242 469.94173
450 0 -2.9671462 0 -2.9593828 3.5669612 473.90143
460 0 -2.9790249 0 -2.9714639 3.4729198 475.09937
470 0 -2.9841414 0 -2.9765515 3.4091179 476.63384
480 0 -2.9908553 0 -2.9840059 3.3524674 477.60218
490 0 -2.9932915 0 -2.9866901 3.2209929 480.5305
500 0 -2.9943854 0 -2.9875383 3.1955071 480.5305
510 0 -2.9952148 0 -2.9880037 3.1698354 480.5305
517 0 -2.9952859 0 -2.9880707 3.1663812 480.5305
Loop time of 0.0913372 on 1 procs for 189 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
7.55681544322 -2.98806903 -2.98807070853
Force two-norm initial, final = 3597.73 1.65251
Force max component initial, final = 1510.6 0.260453
Final line search alpha, max atom move = 0.000217837 5.67363e-05
Iterations, force evaluations = 189 705
Pair time (%) = 0.0679402 (74.384)
Neigh time (%) = 0.0040462 (4.42996)
Comm time (%) = 0.00089097 (0.975474)
Outpt time (%) = 0.0072484 (7.93587)
Other time (%) = 0.0112114 (12.2747)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 115 ave 115 max 115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3735 ave 3735 max 3735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3735
Ave neighs/atom = 8.89286
Neighbor list builds = 35
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74082 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
517 0 -2.9952859 0 -2.4853146 3.1725652 479.59385
520 0 -2.9198 0 -2.7938547 3.8651798 479.59991
530 0 -2.914821 0 -2.8819122 4.0567315 479.50228
540 0 -2.9117576 0 -2.8945547 4.1585549 479.05261
550 0 -2.9145342 0 -2.8968377 4.1285617 479.54524
560 0 -2.9216524 0 -2.9064011 4.094412 479.31375
570 0 -2.932897 0 -2.9173028 4.0230624 479.29658
580 0 -2.9354268 0 -2.920867 4.0170383 478.94399
590 0 -2.937095 0 -2.9221659 4.0054303 479.27795
600 0 -2.9380766 0 -2.923016 4.001867 479.8173
610 0 -2.9388105 0 -2.9239198 4.0019078 480.98557
620 0 -2.9388078 0 -2.9241639 3.9989421 481.07316
630 0 -2.9389523 0 -2.9243365 4.0118887 479.60846
640 0 -2.9389486 0 -2.9244942 3.9965251 481.89847
647 0 -2.9390355 0 -2.9245617 4.0040398 480.57245
Loop time of 0.0892859 on 1 procs for 130 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.48531461147 -2.92455912822 -2.92456171264
Force two-norm initial, final = 487.558 0.783854
Force max component initial, final = 232.369 0.142477
Final line search alpha, max atom move = 0.000879757 0.000125345
Iterations, force evaluations = 130 703
Pair time (%) = 0.068279 (76.4724)
Neigh time (%) = 0.00469089 (5.25378)
Comm time (%) = 0.000895262 (1.00269)
Outpt time (%) = 0.00496078 (5.55606)
Other time (%) = 0.0104599 (11.7151)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 114 ave 114 max 114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3922 ave 3922 max 3922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3922
Ave neighs/atom = 9.3381
Neighbor list builds = 41
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
Memory usage per processor = 2.74082 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
647 0 -2.9390355 0 -2.2881675 4.004627 480.50198
650 0 -2.8179859 0 -2.6482515 5.0256592 480.50335
660 0 -2.816781 0 -2.7646371 5.2249994 480.47728
670 0 -2.8136395 0 -2.7841907 5.3222105 479.85834
680 0 -2.8198172 0 -2.790435 5.2808396 480.19766
690 0 -2.8223412 0 -2.7932491 5.3024888 478.66784
700 0 -2.822621 0 -2.7942434 5.296465 479.60866
710 0 -2.8227778 0 -2.7959249 5.3042755 479.89149
720 0 -2.8247184 0 -2.8014216 5.2239378 485.98615
730 0 -2.8282652 0 -2.8044889 5.1538112 487.69349
740 0 -2.8300796 0 -2.8088105 5.0797415 490.56397
750 0 -2.8330076 0 -2.8115118 5.0273392 490.56397
760 0 -2.8428407 0 -2.8208753 4.8380767 496.43781
770 0 -2.8532495 0 -2.8317146 4.7355181 498.18312
780 0 -2.8577608 0 -2.8359443 4.6826343 499.33933
790 0 -2.8613609 0 -2.8396361 4.6517266 497.55084
800 0 -2.8652079 0 -2.8432245 4.5853809 499.07467
810 0 -2.87249 0 -2.849878 4.5097768 498.3913
820 0 -2.8761105 0 -2.8534683 4.4503024 498.27677
830 0 -2.8779811 0 -2.8560281 4.425496 498.32955
840 0 -2.8817086 0 -2.8605554 4.3476382 499.26253
850 0 -2.8846306 0 -2.8640867 4.2891586 499.70114
860 0 -2.8891911 0 -2.8698441 4.2003836 499.39278
866 0 -2.8894083 0 -2.870152 4.2061476 498.42046
Loop time of 0.125655 on 1 procs for 219 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.28816747895 -2.87014946015 -2.87015196056
Force two-norm initial, final = 540.634 3.99773
Force max component initial, final = 239.896 0.750875
Final line search alpha, max atom move = 6.43213e-05 4.82973e-05
Iterations, force evaluations = 219 962
Pair time (%) = 0.0958545 (76.2839)
Neigh time (%) = 0.00576615 (4.58888)
Comm time (%) = 0.00116706 (0.928781)
Outpt time (%) = 0.0083425 (6.63922)
Other time (%) = 0.0145247 (11.5592)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 112 ave 112 max 112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3989 ave 3989 max 3989 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3989
Ave neighs/atom = 9.49762
Neighbor list builds = 49
Dangerous builds = 0
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